Gaussian 09 GINC-KIMIK2075 CBGUSER 000025244 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.12439999999998 0 1 AuxInfo=1/0/N:12,5,11,4,10,6,9,3,8,7,2,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s6s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s1;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1606.inp" -scrdir="/scratch/" chk=000025244.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 000025244 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 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 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 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 2 24 25 3 7 13 4 14 15 5 16 17 6 18 19 8 20 21 8 9 10 11 22 12 23 12 26 27 1.4648 1.0192 1.0195 1.5389 1.5173 1.0987 1.5283 1.0981 1.0988 1.5249 1.0976 1.0965 1.5257 1.0971 1.0976 1.5089 1.0979 1.0961 1.4093 1.4098 1.4081 1.3941 1.088 1.3938 1.0879 1.388 1.0859 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 24 1 1 1 3 3 7 2 2 2 4 4 14 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 8 8 20 2 2 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 24 25 25 3 7 13 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 8 9 9 7 10 10 11 22 22 12 23 23 12 26 26 11 27 27 109.6116 109.641 106.2521 112.3129 111.9691 105.87 113.3395 105.1087 107.5917 116.6532 109.536 108.0109 109.0771 107.0754 105.9373 114.6114 107.8205 110.3601 107.8889 109.8773 105.8627 113.691 110.1546 107.3171 110.8087 107.9962 106.5358 113.43 107.4622 111.3772 109.0861 109.8382 105.2717 123.3895 117.8913 118.7151 122.6789 118.1718 119.1432 121.3603 120.3211 118.3186 121.2336 120.3294 118.437 119.7889 120.0492 120.1618 119.758 120.0668 120.175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 24 24 24 25 25 25 1 1 1 7 7 7 13 13 13 1 1 3 3 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 2 2 9 9 2 2 8 8 6 6 7 7 7 7 22 22 8 8 23 23 9 9 26 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 7 13 3 7 13 4 14 15 4 14 15 4 14 15 8 9 8 9 8 9 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 7 10 7 10 7 10 6 10 6 10 11 22 11 22 12 23 12 23 12 26 12 26 11 27 11 27 10 27 10 27 -52.8722 178.2746 61.3065 -169.1432 62.0035 -54.9645 -52.8754 -177.3565 67.6992 75.2587 -49.2225 -164.1667 -167.5189 68.0 -46.9443 69.5865 -109.6598 -58.7251 122.0286 -174.4858 6.2678 -65.3811 174.4767 59.2922 59.3331 -60.8091 -175.9936 173.5486 53.4064 -61.7781 66.6968 -58.3533 -173.9485 -173.1991 61.7509 -53.8444 -58.231 176.7189 61.1237 -80.303 159.0389 44.2259 44.3965 -76.2616 168.9254 160.7297 40.0716 -74.7414 62.6841 -118.2264 -177.5792 1.5103 -62.673 116.4165 -0.3292 -179.4103 178.9112 -0.1698 179.596 -0.39 0.3135 -179.6725 -179.2172 0.7426 -0.0946 179.8651 -0.1885 179.8932 179.7978 -0.1206 0.2237 -179.9431 -179.7368 0.0964 -0.0818 -179.9148 179.8365 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 26403 LenC2= 5087 LenP2D= 18005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.67D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.00661 0.00774 0.00934 0.01116 0.01369 0.01548 0.01812 0.02065 0.02070 0.02076 0.02188 0.02196 0.02218 0.02818 0.03120 0.03904 0.04459 0.04676 0.04752 0.05094 0.05327 0.06008 0.06419 0.06810 0.07249 0.08528 0.08580 0.08800 0.08965 0.09509 0.11261 0.12532 0.13476 0.14617 0.15162 0.15936 0.16000 0.16000 0.16009 0.16057 0.18505 0.20931 0.21998 0.22498 0.23432 0.24591 0.28286 0.28854 0.29209 0.29381 0.30154 0.30880 0.33207 0.33802 0.33832 0.33925 0.33951 0.33968 0.34104 0.34111 0.34340 0.34828 0.35009 0.35052 0.35295 0.35461 0.40537 0.41069 0.43544 0.44435 0.44768 0.45700 0.46847 0.47268 RFO step: Lambda=-1.97364123D-07. 1 2 0.00076153 0.00000041 0.00000515 0.00000515 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.80678 1.93900 1.93708 2.94253 2.89722 2.11395 2.92178 2.09338 2.09961 2.92148 2.09624 2.09278 2.93922 2.09552 2.09495 2.87634 2.09136 2.09174 2.70093 2.67734 2.67943 2.67084 2.07468 2.67133 2.07350 2.66640 2.07066 2.07120 1.98331 1.97912 1.95765 1.92088 1.92234 1.94557 1.99192 1.83490 1.84572 2.03463 1.88051 1.87861 1.91879 1.88643 1.85679 2.01409 1.88510 1.90140 1.90303 1.89086 1.86382 1.98653 1.92241 1.88660 1.91403 1.88847 1.86109 1.99462 1.90115 1.88009 1.89512 1.90707 1.88287 2.14641 2.05744 2.07932 2.13610 2.08000 2.06701 2.12656 2.07188 2.08475 2.12937 2.06993 2.08388 2.07944 2.09937 2.10437 2.08467 2.09627 2.10225 -0.88790 -3.09901 1.14101 3.13253 0.92142 -1.12175 -0.86367 -3.02937 1.25777 1.30782 -0.85788 -2.85392 -2.96088 1.15661 -0.83944 1.11807 -2.01761 -1.05264 2.09487 -3.06079 0.08672 -1.10735 3.04171 1.02344 1.03862 -1.09551 -3.11377 3.05851 0.92439 -1.09388 1.13318 -1.02454 -3.05162 -3.02549 1.09998 -0.92710 -1.00325 3.12222 1.09514 -1.38905 2.77146 0.73353 0.77322 -1.34946 2.89579 2.79681 0.67413 -1.36380 1.07898 -2.04926 -3.07821 0.07674 -1.02868 2.12626 0.02057 -3.13428 -3.12701 0.00132 3.13669 -0.00369 0.00078 -3.13960 3.12697 -0.01151 -0.00181 -3.14028 -0.00244 3.14077 3.13793 -0.00204 0.00016 -3.14119 3.13861 -0.00274 0.00195 -3.13988 -3.14127 0.00009 0.00000 0.00008 0.00007 0.00007 0.00005 0.00003 0.00004 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00008 0.00003 0.00001 0.00005 0.00007 0.00000 -0.00003 0.00004 0.00001 0.00002 0.00001 0.00004 0.00000 0.00004 0.00002 0.00001 0.00003 0.00005 -0.00006 0.00003 0.00004 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00014 0.00007 0.00007 0.00005 -0.00004 0.00000 0.00007 -0.00010 0.00001 0.00006 0.00004 -0.00008 0.00003 -0.00011 0.00002 0.00011 0.00001 -0.00007 0.00008 0.00010 0.00012 0.00003 -0.00002 0.00006 -0.00003 0.00005 0.00001 0.00001 -0.00010 -0.00014 -0.00059 0.00015 0.00023 -0.00008 0.00006 -0.00018 -0.00022 0.00021 0.00006 0.00012 -0.00011 -0.00016 -0.00016 -0.00003 0.00003 0.00009 -0.00003 0.00014 -0.00023 0.00009 -0.00010 0.00000 -0.00006 0.00015 -0.00010 0.00002 -0.00006 0.00032 -0.00007 0.00017 -0.00041 0.00020 -0.00018 -0.00002 0.00009 -0.00012 0.00003 -0.00002 0.00012 -0.00010 -0.00004 0.00013 -0.00009 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00032 -0.00015 0.00097 0.00062 0.00079 -0.00081 -0.00088 -0.00078 -0.00035 -0.00041 -0.00032 -0.00069 -0.00076 -0.00066 0.00102 0.00070 0.00060 0.00028 0.00092 0.00060 -0.00001 0.00002 0.00022 0.00014 0.00017 0.00038 -0.00019 -0.00016 0.00005 -0.00001 0.00008 0.00025 0.00000 0.00008 0.00025 -0.00022 -0.00013 0.00004 0.00021 0.00033 0.00067 0.00010 0.00022 0.00056 0.00003 0.00016 0.00050 -0.00011 0.00000 -0.00023 -0.00011 -0.00066 -0.00054 -0.00029 -0.00040 0.00004 -0.00008 0.00040 0.00025 0.00010 -0.00006 -0.00005 -0.00003 0.00006 0.00008 -0.00009 -0.00011 0.00006 0.00004 -0.00005 0.00002 -0.00007 0.00000 0.00007 0.00000 0.00009 0.00002 -0.00024 0.00014 0.00011 0.00007 0.00018 0.00011 0.00004 0.00013 0.00009 -0.00007 0.00005 0.00011 -0.00036 0.00016 0.00002 0.00006 0.00020 0.00006 -0.00020 0.00002 -0.00007 0.00001 0.00003 0.00002 0.00001 0.00002 0.00004 0.00003 0.00028 0.00045 0.00005 0.00013 0.00022 0.00017 -0.00009 -0.00022 -0.00023 -0.00007 0.00006 -0.00014 -0.00001 0.00011 0.00005 0.00015 -0.00017 0.00005 -0.00004 -0.00008 0.00009 0.00010 0.00003 -0.00010 -0.00004 -0.00007 0.00007 0.00021 0.00018 -0.00007 -0.00005 -0.00023 -0.00006 0.00007 -0.00002 -0.00005 0.00007 -0.00017 0.00010 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00002 -0.00001 -0.00005 0.00005 0.00000 0.00131 0.00118 0.00123 0.00057 0.00044 0.00049 -0.00037 -0.00036 -0.00038 -0.00005 -0.00004 -0.00006 -0.00051 -0.00050 -0.00052 0.00029 0.00039 0.00002 0.00012 0.00047 0.00058 -0.00002 0.00005 0.00002 0.00000 0.00008 0.00004 0.00012 0.00019 0.00016 -0.00018 -0.00022 -0.00027 -0.00033 -0.00037 -0.00042 -0.00028 -0.00033 -0.00037 0.00038 0.00017 0.00018 0.00047 0.00025 0.00027 0.00049 0.00028 0.00029 -0.00027 -0.00032 0.00007 0.00002 -0.00015 -0.00021 0.00016 0.00021 0.00005 0.00010 -0.00032 -0.00002 -0.00022 0.00008 0.00001 0.00007 -0.00004 0.00002 0.00027 0.00030 -0.00003 0.00000 0.00009 0.00013 0.00003 0.00007 -0.00020 -0.00024 -0.00023 -0.00027 -0.00010 0.00021 0.00018 0.00012 0.00014 0.00011 0.00010 0.00002 0.00010 -0.00001 0.00009 0.00004 -0.00033 0.00005 0.00004 0.00017 0.00021 0.00000 -0.00012 0.00013 0.00004 0.00004 0.00001 0.00008 -0.00002 0.00007 0.00005 0.00004 0.00021 0.00033 -0.00051 0.00028 0.00045 0.00009 -0.00004 -0.00040 -0.00045 0.00015 0.00012 -0.00002 -0.00012 -0.00005 -0.00011 0.00012 -0.00014 0.00014 -0.00006 0.00006 -0.00014 0.00019 -0.00007 -0.00009 -0.00010 0.00009 -0.00003 0.00023 0.00012 0.00025 -0.00012 -0.00006 -0.00046 0.00027 -0.00020 -0.00007 0.00016 -0.00029 0.00013 0.00001 0.00010 -0.00011 -0.00005 0.00009 -0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00133 0.00085 0.00107 0.00155 0.00107 0.00129 -0.00118 -0.00124 -0.00116 -0.00040 -0.00045 -0.00038 -0.00121 -0.00126 -0.00119 0.00131 0.00110 0.00061 0.00040 0.00139 0.00118 -0.00003 0.00007 0.00024 0.00015 0.00025 0.00042 -0.00007 0.00004 0.00020 -0.00018 -0.00015 -0.00002 -0.00033 -0.00029 -0.00017 -0.00050 -0.00046 -0.00033 0.00059 0.00050 0.00085 0.00057 0.00048 0.00083 0.00053 0.00044 0.00079 -0.00038 -0.00032 -0.00016 -0.00010 -0.00081 -0.00075 -0.00013 -0.00019 0.00009 0.00003 0.00008 0.00023 -0.00012 0.00002 -0.00004 0.00004 0.00001 0.00010 0.00018 0.00019 0.00003 0.00004 0.00004 0.00015 -0.00005 0.00006 -0.00013 -0.00024 -0.00014 -0.00025 2.80668 1.93921 1.93726 2.94265 2.89736 2.11405 2.92188 2.09340 2.09971 2.92147 2.09633 2.09281 2.93889 2.09557 2.09499 2.87651 2.09157 2.09174 2.70081 2.67747 2.67947 2.67087 2.07469 2.67142 2.07348 2.66647 2.07071 2.07124 1.98352 1.97945 1.95714 1.92115 1.92278 1.94566 1.99188 1.83451 1.84527 2.03477 1.88063 1.87859 1.91867 1.88638 1.85668 2.01421 1.88496 1.90154 1.90297 1.89092 1.86368 1.98673 1.92235 1.88650 1.91394 1.88856 1.86106 1.99484 1.90127 1.88034 1.89500 1.90701 1.88240 2.14668 2.05724 2.07925 2.13626 2.07971 2.06714 2.12657 2.07198 2.08463 2.12932 2.07002 2.08384 2.07947 2.09936 2.10435 2.08463 2.09633 2.10222 -0.88657 -3.09816 1.14207 3.13408 0.92249 -1.12045 -0.86486 -3.03060 1.25661 1.30742 -0.85832 -2.85430 -2.96209 1.15535 -0.84063 1.11938 -2.01651 -1.05203 2.09527 -3.05939 0.08790 -1.10739 3.04178 1.02368 1.03877 -1.09525 -3.11335 3.05844 0.92442 -1.09368 1.13300 -1.02468 -3.05164 -3.02582 1.09968 -0.92727 -1.00374 3.12176 1.09480 -1.38845 2.77196 0.73438 0.77379 -1.34899 2.89662 2.79734 0.67457 -1.36301 1.07861 -2.04958 -3.07836 0.07664 -1.02949 2.12551 0.02044 -3.13447 -3.12693 0.00135 3.13677 -0.00347 0.00066 -3.13958 3.12693 -0.01147 -0.00179 -3.14018 -0.00226 3.14096 3.13797 -0.00200 0.00020 -3.14105 3.13857 -0.00268 0.00181 -3.14012 -3.14141 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000022 0.006030 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.759594e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 2 24 25 3 7 13 4 14 15 5 16 17 6 18 19 8 20 21 8 9 10 11 22 12 23 12 26 27 1.4853 1.0261 1.0251 1.5571 1.5331 1.1187 1.5461 1.1078 1.1111 1.546 1.1093 1.1074 1.5554 1.1089 1.1086 1.5221 1.1067 1.1069 1.4293 1.4168 1.4179 1.4133 1.0979 1.4136 1.0972 1.411 1.0957 1.096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 24 1 1 1 3 3 7 2 2 2 4 4 14 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 8 8 20 2 2 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 24 25 25 3 7 13 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 8 9 9 7 10 10 11 22 22 12 23 23 12 26 26 11 27 27 113.6355 113.3953 112.165 110.058 110.1418 111.4732 114.1285 105.1321 105.7518 116.5755 107.7451 107.6364 109.9387 108.0843 106.3862 115.3986 108.0084 108.9422 109.0356 108.3382 106.7891 113.82 110.1462 108.094 109.666 108.2015 106.6326 114.2831 108.928 107.7213 108.5822 109.2671 107.8802 122.9802 117.8828 119.1362 122.3896 119.1753 118.4309 121.8431 118.7097 119.4471 122.0038 118.5983 119.3977 119.1433 120.285 120.5716 119.4426 120.1076 120.4498 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 24 24 24 25 25 25 1 1 1 7 7 7 13 13 13 1 1 3 3 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 2 2 9 9 2 2 8 8 6 6 7 7 7 7 22 22 8 8 23 23 9 9 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 7 13 3 7 13 4 14 15 4 14 15 4 14 15 8 9 8 9 8 9 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 7 10 7 10 7 10 6 10 6 10 11 22 11 22 12 23 12 23 12 26 12 26 11 27 11 27 10 27 10 -50.8731 -177.5602 65.3748 179.4807 52.7936 -64.2714 -49.4847 -173.57 72.0649 74.9326 -49.1526 -163.5177 -169.6461 66.2687 -48.0964 64.0607 -115.6003 -60.3119 120.0271 -175.3701 4.9689 -63.4467 174.277 58.6388 59.5084 -62.7679 -178.4061 175.2398 52.9635 -62.6748 64.9267 -58.7017 -174.8448 -173.3477 63.024 -53.1192 -57.4817 178.8899 62.7468 -79.5865 158.7929 42.0281 44.302 -77.3186 165.9166 160.2455 38.6249 -78.1399 61.821 -117.4141 -176.3683 4.3966 -58.9393 121.8256 1.1784 -179.5811 -179.1648 0.0758 179.719 -0.2117 0.0447 -179.8861 179.162 -0.6594 -0.1036 -179.9249 -0.1398 179.9529 179.7904 -0.1168 0.0093 -179.9772 179.8293 -0.1572 0.1115 -179.9021 -179.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:12,5,11,4,10,6,9,3,8,7,2,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s6s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s1;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.464821 0.000000 2.495146 1.538936 0.000000 3.033122 2.610397 1.528305 0.000000 3.724025 3.220038 2.569441 1.524866 0.000000 3.302298 3.059058 3.169179 2.553901 1.525665 0.000000 2.472049 1.517340 2.553600 3.289764 3.180685 2.561098 0.000000 3.191529 2.577247 3.174921 3.273190 2.536743 1.508873 1.409328 0.000000 3.458567 2.508231 3.630628 4.607083 4.488525 3.834011 1.409801 2.425479 0.000000 4.468538 3.849508 4.489131 4.579314 3.588027 2.503080 2.429324 1.408054 2.772398 0.000000 4.664182 3.808328 4.820476 5.604044 5.149838 4.320220 2.444749 2.812821 1.394120 2.406156 0.000000 5.076071 4.332898 5.169747 5.592590 4.783193 3.800402 2.817378 2.441411 2.406826 1.393781 1.388005 0.000000 2.057418 1.098676 2.111120 3.482023 4.223327 4.124487 2.125345 3.438806 2.519849 4.551884 3.913076 4.744224 0.000000 3.431083 2.168985 1.098144 2.153765 2.809480 3.551698 2.723076 3.327853 3.548636 4.445413 4.613416 4.987023 2.486136 0.000000 2.789619 2.149731 1.098788 2.128198 3.478384 4.162695 3.461717 4.226379 4.395753 5.553948 5.681061 6.167908 2.321862 1.753825 0.000000 4.001552 3.517164 2.137088 1.097592 2.134980 3.473724 4.250473 4.236546 5.491328 5.464955 6.477773 6.466445 4.231875 2.460371 2.380931 0.000000 2.732486 2.874918 2.168869 1.096466 2.159725 2.793160 3.726677 3.702439 5.090486 5.051304 6.133624 6.117471 3.767425 3.067461 2.474365 1.750669 0.000000 4.413640 3.575548 2.817446 2.163718 1.097101 2.172676 3.311618 2.695669 4.417947 3.494318 4.941407 4.555922 4.440646 2.611903 3.768275 2.480151 3.069728 0.000000 4.513218 4.220214 3.480603 2.127505 1.097584 2.137068 4.229281 3.436549 5.547641 4.333802 6.134871 5.624128 5.240255 3.759146 4.242514 2.384962 2.462826 1.758910 0.000000 4.323849 4.133567 4.213600 3.445003 2.130332 1.097899 3.442921 2.136692 4.560696 2.540994 4.760008 3.934223 5.180895 4.491535 5.212824 4.221792 3.654592 2.584151 2.308232 0.000000 2.793213 3.060634 3.369653 2.718427 2.179015 1.096070 2.885527 2.144895 4.190696 3.197270 4.810952 4.412912 4.138111 4.034539 4.199296 3.712577 2.514950 3.083321 2.587986 1.743755 0.000000 3.631604 2.698987 3.853137 5.076359 5.234255 4.727257 2.172574 3.417747 1.088018 3.860155 2.136923 3.381570 2.243958 3.762353 4.386661 5.895497 5.526473 5.172644 6.318088 5.545323 4.980282 0.000000 5.240158 4.742215 5.221752 5.028869 3.794481 2.698315 3.420235 2.170997 3.860096 1.087910 3.381784 2.137822 5.537835 5.189536 6.307442 5.849119 5.459413 3.700942 4.299866 2.267293 3.418865 4.947666 0.000000 1.019225 2.046151 2.648857 3.196285 4.217722 4.072065 3.352796 4.122275 4.281557 5.442966 5.563382 6.050562 2.346330 3.667020 2.528052 3.984577 2.735425 4.936699 4.914827 5.105880 3.516402 4.279608 6.200724 0.000000 1.019454 2.046672 3.369618 4.020501 4.565228 3.893256 2.697181 3.517206 3.340877 4.603221 4.475297 5.005374 2.305867 4.191614 3.643422 5.007114 3.727354 5.206323 5.374933 4.832690 3.345087 3.399410 5.425782 1.630856 0.000000 5.514594 4.662011 5.701873 6.602958 6.205072 5.406063 3.425379 3.898721 2.153819 3.392700 1.085918 2.149512 4.565459 5.424513 6.482126 7.445425 7.145136 5.939076 7.200066 5.821703 5.876318 2.454079 4.277500 6.365246 5.212761 0.000000 6.129849 5.418608 6.224334 6.585413 5.656455 4.656548 3.903167 3.422426 3.393268 2.153608 2.149558 1.085805 5.804757 5.985887 7.233269 7.427645 7.120167 5.360157 6.411750 4.589749 5.288737 4.276831 2.455892 7.114833 6.012315 2.479390 0.000000 1.5721576 0.7963900 0.6217501 -9.89036 -9.88962 -9.88759 -9.88346 -9.87637 -9.87520 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15940 0.83096 0.84176 0.81488 0.95024 1.14698 0.96339 0.14996 0.49387 0.22349 1.17430 0.81399 0.72494 0.65726 0.88706 0.92134 0.80806 0.11649 0.20079 0.00886 1.17427 0.81417 0.72614 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0.24905 0.52140 0.24846 -0.6121 1.3069 -0.2983 1.4736 -68.1720 -63.9909 -75.6532 -2.6738 0.0358 0.9157 1.1001 5.2811 -6.3812 -2.6738 0.0358 0.9157 30.0035 10.9343 0.6863 3.4071 5.0313 -3.9239 1.3526 4.5372 9.8889 -5.9436 -1549.2949 -736.2114 -288.8244 -24.1442 -23.8899 -21.2676 11.6735 5.3663 15.4388 -368.4597 -339.9993 -166.7032 -0.2559 -15.7640 -1.8490 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 0 146.12439999999998 AuxInfo=1/0/N:12,5,11,4,10,6,9,3,8,7,2,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s6s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s1;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485285 0.000000 2.493415 1.557119 0.000000 2.993301 2.639944 1.546139 0.000000 3.658896 3.254974 2.613630 1.545979 0.000000 3.212402 3.079293 3.215778 2.598357 1.555368 0.000000 2.474844 1.533143 2.593631 3.336573 3.228001 2.586556 0.000000 3.144283 2.603648 3.233903 3.329819 2.585170 1.522092 1.429271 0.000000 3.514351 2.527742 3.659298 4.648336 4.536156 3.869769 1.416789 2.453971 0.000000 4.440783 3.879812 4.551067 4.643442 3.646660 2.536003 2.445997 1.417891 2.794158 0.000000 4.725416 3.850102 4.875710 5.671261 5.221594 4.379970 2.473412 2.858756 1.413346 2.439285 0.000000 5.101733 4.379529 5.239448 5.667400 4.855069 3.853804 2.848136 2.476532 2.435331 1.413609 1.411001 0.000000 2.161921 1.118652 2.141359 3.531557 4.275844 4.158118 2.129103 3.465162 2.507592 4.571652 3.920442 4.767819 0.000000 3.430048 2.168693 1.107768 2.187659 2.872537 3.604673 2.738189 3.380135 3.538169 4.496186 4.631145 5.031962 2.478745 0.000000 2.816566 2.169659 1.111065 2.165991 3.539671 4.220713 3.503278 4.291157 4.422689 5.621990 5.734341 6.240638 2.353190 1.776530 0.000000 3.979585 3.558323 2.163683 1.109282 2.176976 3.538248 4.312408 4.313668 5.543524 5.550685 6.557153 6.558609 4.291297 2.516053 2.424217 0.000000 2.650519 2.879225 2.174545 1.107449 2.166525 2.807997 3.748263 3.727578 5.114760 5.090188 6.184500 6.172214 3.802070 3.094565 2.502378 1.779505 0.000000 4.368343 3.612018 2.870094 2.191029 1.108901 2.193106 3.348090 2.732610 4.448192 3.533804 4.988955 4.603321 4.489679 2.684449 3.843213 2.536875 3.091740 0.000000 4.450500 4.267619 3.537373 2.164169 1.108601 2.173789 4.286451 3.488998 5.606103 4.398492 6.216220 5.702669 5.307930 3.839061 4.319443 2.440406 2.492553 1.778316 0.000000 4.226823 4.160665 4.278323 3.507397 2.181897 1.106698 3.472128 2.148283 4.601338 2.574391 4.823126 3.987546 5.219736 4.572134 5.288830 4.311795 3.682580 2.634237 2.364925 0.000000 2.620845 3.010094 3.331188 2.688891 2.166217 1.106903 2.878427 2.157285 4.209786 3.261543 4.878241 4.494167 4.107832 4.011604 4.164289 3.702347 2.449853 3.077390 2.602999 1.789480 0.000000 3.700261 2.689928 3.842117 5.085854 5.261692 4.752090 2.169564 3.443823 1.097872 3.892022 2.174521 3.429281 2.190991 3.708486 4.366798 5.910907 5.521769 5.187811 6.357558 5.580269 4.974556 0.000000 5.185196 4.766816 5.277250 5.079847 3.834270 2.709908 3.436972 2.168817 3.891407 1.097250 3.431217 2.173707 5.559273 5.243790 6.371694 5.924397 5.484117 3.725659 4.343164 2.276779 3.482208 4.989270 0.000000 1.026076 2.116816 2.682552 3.136323 4.133353 3.962464 3.396709 4.091397 4.390665 5.429547 5.670496 6.105710 2.543653 3.724565 2.603461 3.943986 2.591858 4.899352 4.811264 4.978993 3.289490 4.415676 6.144687 0.000000 1.025059 2.113269 3.415217 3.961932 4.428270 3.671122 2.678949 3.366737 3.437095 4.466011 4.537459 4.967012 2.533138 4.245696 3.747909 4.981544 3.601559 5.110027 5.216496 4.572390 3.024432 3.585575 5.235822 1.702118 0.000000 5.600783 4.709526 5.756911 6.672651 6.282701 5.475699 3.461812 3.954457 2.181787 3.438140 1.095745 2.182731 4.573221 5.436935 6.532183 7.524506 7.201352 5.991054 7.287925 5.896467 5.954597 2.505689 4.343425 6.504811 5.330078 0.000000 6.163932 5.475530 6.303528 6.667822 5.733912 4.716259 3.944103 3.463422 3.434667 2.180361 2.181671 1.096031 5.838707 6.041343 7.316240 7.527837 7.183558 5.411670 6.494550 4.648481 5.387860 4.342427 2.502025 7.175851 5.976713 2.523763 0.000000 1.5666552 0.7735267 0.6131840 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 26403 LenC2= 5081 LenP2D= 17943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.88D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.980257136759 -482.055247979720 -0.074990842962 -482.236495396483 -0.181247416762 -482.237966582424 -0.001471185941 -482.244025537184 -0.006058954760 -482.244479056409 -0.000453519226 -482.244498855585 -0.000019799176 -482.244500241401 -0.000001385815 -482.244326515269 0.000173726132 -482.244326894626 -0.000000379358 -482.244326918943 -0.000000024317 -482.244327263820 -0.000000344877 -482.244327266907 -0.000000003087 -482.244327267272 -0.000000000365 -482.244327267337 -0.000000000065 -482.244327267337 0.000000000000 -482.244327267 16 4.803057201793e+02 -2.531207890676e+03 8.632307566021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40821592e-01 5.14164964e-01 -1.17346451e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.006825698 -0.005193278 0.013655659 0.004189573 0.002718201 -0.012310660 -0.005837070 0.000728659 0.002997519 -0.003093285 -0.000987400 -0.004696034 -0.009760564 -0.001914157 0.004333216 0.007496995 -0.005851147 0.001580710 0.000703249 0.009805784 0.000010839 -0.001400878 -0.010228189 0.007117440 -0.005365045 0.004038732 -0.000681627 -0.002104762 -0.003587188 0.000776531 0.009574602 0.010597986 -0.003964091 0.010773285 -0.009101017 0.000296624 0.008006151 0.007374647 -0.013041618 0.005088184 0.000256090 -0.004014488 -0.004859690 0.007076615 -0.001004208 -0.006465953 -0.000282532 -0.005378897 -0.000619488 0.001249015 0.007174399 0.004411451 -0.000920925 -0.005491099 -0.003739619 -0.006795813 0.000468576 0.005152278 -0.005144922 0.001122427 -0.006811953 0.005706655 0.002764943 -0.003390520 0.006176024 -0.001111097 -0.002569132 -0.005823402 0.001809490 -0.013506685 0.000533753 0.000936266 0.009029870 -0.000956074 0.008526925 0.005572345 0.003886076 -0.001688472 0.006352361 -0.003362193 -0.000189274 0.013655659 0.005852951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.253302837826 -482.253310071263 -0.000007233437 -482.253309649157 0.000000422106 -482.253310403296 -0.000000754139 -482.253310418797 -0.000000015501 -482.253310422665 -0.000000003868 -482.253310422820 -0.000000000156 -482.253310422829 -0.000000000009 -482.253310422839 -0.000000000009 -482.253310423 9 4.796252272345e+02 -2.517613377737e+03 8.568834295150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 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 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 -13.969440 -9.927276 -9.901795 -9.899800 -9.896668 -9.895892 -9.894882 -9.892330 -9.887452 -9.882083 -9.880861 -9.879126 -0.804458 -0.764481 -0.715015 -0.682937 -0.671246 -0.644236 -0.584119 -0.564322 -0.532542 -0.494870 -0.489317 -0.449726 -0.429664 -0.422858 -0.394907 -0.390179 -0.384732 -0.368590 -0.356757 -0.349662 -0.343321 -0.330754 -0.313665 -0.302060 -0.286682 -0.281276 -0.270675 -0.270235 -0.262596 -0.214402 -0.203444 -0.173081 -0.030278 -0.025959 0.069502 0.099221 0.106079 0.112513 0.117348 0.123771 0.128122 0.136686 0.139817 0.140458 0.149722 0.157827 0.165376 0.167311 0.184102 0.186805 0.188535 0.199829 0.210149 0.213224 0.225543 0.240301 0.246956 0.260908 0.263522 0.283550 0.292988 0.298447 0.303157 0.316538 0.333418 0.338049 0.344232 0.358832 0.365140 0.373694 0.382523 0.387804 0.393181 0.399684 0.404528 0.420592 0.427209 0.430715 0.441052 0.445423 0.461058 0.491462 0.499358 0.515851 0.528691 0.531787 0.550656 0.562095 0.584133 0.607908 0.627480 0.637389 0.650997 0.670814 0.689036 0.708744 0.747245 0.799135 0.814731 0.852658 0.901722 0.930884 0.933581 0.957079 0.972116 0.982264 0.993401 1.019090 1.032002 1.066768 1.069730 1.119668 1.128210 1.134929 1.147208 1.163378 1.176869 1.224732 1.253887 1.295939 1.314851 1.324932 1.401559 1.427135 1.465640 1.521137 22.332882 22.520109 22.568935 22.590968 22.627300 22.665686 22.682711 22.702246 22.713810 22.718771 22.812462 31.484256 22.049502 15.959479 15.954720 15.954057 15.955760 15.955828 15.954620 15.954541 15.957661 15.958554 15.958366 15.956445 1.666755 1.544851 1.405070 1.535176 1.569387 1.537732 1.488481 1.467376 1.384877 1.278068 1.488270 1.090184 1.123880 1.183128 1.283756 1.130441 1.159239 1.203619 1.165033 1.208226 1.210347 1.233260 1.154275 1.136916 1.357887 1.392218 1.317016 1.143484 1.354219 1.161750 1.231239 1.636921 1.447447 1.389860 1.216937 1.449657 1.249082 1.184869 1.190909 1.084564 1.119688 1.118897 1.153071 1.147828 1.110606 1.159952 1.200124 1.287935 1.342958 1.319477 1.434755 1.496594 1.193344 1.478435 1.436796 0.945401 1.245714 1.139778 1.141044 1.359200 1.329244 1.243562 1.224719 1.465877 1.528119 1.449822 1.549664 1.741538 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15932 0.83116 0.82937 0.80146 0.94820 1.19659 0.92692 0.16971 0.56138 0.20702 1.17437 0.81403 0.72495 0.65933 0.87677 0.91105 0.79448 0.09596 0.17003 0.01344 1.17432 0.81419 0.72521 0.63596 0.87972 0.88115 0.89012 0.11887 0.10835 0.21837 1.17431 0.81426 0.72463 0.62038 0.88133 0.85084 0.92021 0.17056 0.04881 0.16066 1.17432 0.81424 0.72552 0.62403 0.87656 0.88394 0.88646 0.09704 0.14863 0.15830 1.17424 0.81415 0.72012 0.69801 0.87920 0.90479 0.89661 0.12510 0.16536 0.17099 1.17440 0.81383 0.75361 0.41952 0.90275 0.89792 0.78273 -0.11008 -0.19927 0.18605 1.17442 0.81380 0.75718 0.42103 0.91380 0.89792 0.75914 -0.08029 -0.16379 0.16250 1.17440 0.81402 0.75234 0.55454 0.91634 0.92200 0.77402 0.06799 0.22946 0.25799 1.17440 0.81401 0.75279 0.55092 0.91321 0.92210 0.77718 0.05509 0.21908 0.26066 1.17440 0.81415 0.75323 0.52816 0.92391 0.90862 0.77602 0.10328 0.02689 0.23766 1.17442 0.81415 0.75483 0.52903 0.92812 0.90756 0.76872 0.12254 0.02076 0.22356 0.51905 0.29199 0.51273 0.27194 0.51514 0.28734 0.51474 0.29576 0.51258 0.28428 0.51364 0.28220 0.51551 0.28740 0.51661 0.28843 0.50603 0.25494 0.51711 0.25143 0.51728 0.25129 0.50337 0.22833 0.50163 0.22318 0.51653 0.25877 0.51645 0.25924 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 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 -0.631127 -0.234422 -0.446256 -0.365978 -0.389047 -0.548573 0.378547 0.344295 -0.463102 -0.439434 -0.246329 -0.243686 0.188963 0.215334 0.197521 0.189504 0.203143 0.204153 0.197092 0.194961 0.239034 0.231462 0.231432 0.268305 0.275196 0.224701 0.224311 0.00000 -2.80348682e-01 4.43647803e-01 3.21505542e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7126 1.1276 0.0817 1.3364 -67.9754 -65.9126 -74.5062 -2.6300 -0.8409 0.6996 1.4893 3.5522 -5.0415 -2.6300 -0.8409 0.6996 28.2173 4.1151 6.4459 4.8054 4.9446 -2.4472 -1.2247 6.0256 7.8488 -7.0353 -1584.0958 -747.7896 -293.1959 -28.8959 -29.3295 -16.2091 9.7762 0.0415 30.3403 -376.6811 -345.8559 -169.3226 3.3738 -13.7187 -5.2700 0 -482.2533104 4.282E-9 4.571E-5 1.1072752,2.6409523,-3.7482276,-1.9553729,-0.6251862,0.5201242 C01 [X(C11H15N1)] -0.2803487 0.4436478 0.0321506 @ 0.000077734 -0.000040546 -0.000116785 -0.000062268 -0.000036321 0.000138542 0.000007015 0.000018142 -0.000050267 0.000031891 -0.000034906 -0.000008630 0.000047729 0.000025015 0.000118953 -0.000112934 -0.000016191 -0.000156618 -0.000001619 -0.000084665 0.000007223 0.000044871 0.000121981 -0.000000365 -0.000000576 0.000027326 -0.000018691 -0.000036877 -0.000051545 0.000029210 -0.000005477 0.000022239 -0.000009145 0.000026618 -0.000013795 0.000013704 0.000035273 0.000008055 -0.000036236 -0.000011810 -0.000008829 -0.000022210 -0.000022425 0.000016255 -0.000015953 -0.000013933 -0.000003465 -0.000024053 -0.000018007 -0.000012971 0.000003151 0.000012401 -0.000010945 -0.000022121 -0.000016386 -0.000006393 0.000000928 0.000030209 -0.000049805 0.000039948 0.000021771 -0.000011573 0.000021543 0.000007395 0.000008271 -0.000004374 0.000003183 0.000004744 0.000003392 -0.000070813 0.000048099 0.000037816 -0.000003951 0.000070695 0.000067269 0.000015919 0.000011966 0.000006123 0.000015065 -0.000000840 -0.000002356 146.12439999999998 AuxInfo=1/0/N:12,5,11,4,10,6,9,3,8,7,2,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s6s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s1;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000025244 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:12,5,11,4,10,6,9,3,8,7,2,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s6s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s1;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11058.inp" -scrdir="/scratch/" chk=000025244-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 000025244 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 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 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 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 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| 0.000189 0.000047 0.008459 0.001726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.205784e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.8513865949 150 348 150 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 27 27 27 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 0 146.12439999999998 AuxInfo=1/0/N:12,5,11,4,10,6,9,3,8,7,2,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s6s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s1;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485285 0.000000 2.493415 1.557119 0.000000 2.993300 2.639944 1.546139 0.000000 3.658896 3.254975 2.613630 1.545980 0.000000 3.212402 3.079294 3.215779 2.598357 1.555368 0.000000 2.474843 1.533143 2.593631 3.336573 3.228002 2.586557 0.000000 3.144283 2.603648 3.233903 3.329819 2.585171 1.522092 1.429271 0.000000 3.514350 2.527742 3.659298 4.648337 4.536156 3.869769 1.416789 2.453971 0.000000 4.440783 3.879812 4.551067 4.643443 3.646660 2.536004 2.445998 1.417891 2.794158 0.000000 4.725416 3.850103 4.875711 5.671261 5.221595 4.379970 2.473412 2.858756 1.413347 2.439284 0.000000 5.101733 4.379530 5.239449 5.667400 4.855068 3.853805 2.848136 2.476532 2.435331 1.413608 1.411000 0.000000 2.161921 1.118652 2.141359 3.531557 4.275844 4.158118 2.129104 3.465163 2.507592 4.571652 3.920443 4.767819 0.000000 3.430047 2.168693 1.107768 2.187658 2.872537 3.604673 2.738189 3.380135 3.538169 4.496186 4.631146 5.031962 2.478746 0.000000 2.816567 2.169659 1.111065 2.165990 3.539671 4.220713 3.503278 4.291158 4.422689 5.621991 5.734342 6.240638 2.353191 1.776530 0.000000 3.979585 3.558324 2.163684 1.109282 2.176976 3.538248 4.312408 4.313668 5.543525 5.550685 6.557153 6.558609 4.291297 2.516053 2.424217 0.000000 2.650519 2.879225 2.174545 1.107449 2.166525 2.807997 3.748263 3.727578 5.114760 5.090188 6.184500 6.172214 3.802070 3.094564 2.502377 1.779505 0.000000 4.368343 3.612019 2.870094 2.191029 1.108901 2.193106 3.348091 2.732610 4.448193 3.533804 4.988956 4.603321 4.489680 2.684449 3.843213 2.536874 3.091740 0.000000 4.450500 4.267619 3.537373 2.164169 1.108601 2.173788 4.286451 3.488998 5.606103 4.398493 6.216220 5.702669 5.307930 3.839060 4.319442 2.440406 2.492553 1.778316 0.000000 4.226823 4.160666 4.278324 3.507398 2.181898 1.106698 3.472128 2.148283 4.601339 2.574391 4.823126 3.987546 5.219737 4.572134 5.288830 4.311795 3.682580 2.634238 2.364925 0.000000 2.620845 3.010094 3.331188 2.688891 2.166217 1.106903 2.878427 2.157285 4.209786 3.261544 4.878242 4.494167 4.107831 4.011604 4.164288 3.702347 2.449852 3.077390 2.602998 1.789480 0.000000 3.700261 2.689929 3.842117 5.085854 5.261693 4.752091 2.169564 3.443823 1.097873 3.892022 2.174522 3.429281 2.190991 3.708487 4.366798 5.910908 5.521769 5.187812 6.357558 5.580270 4.974556 0.000000 5.185196 4.766816 5.277250 5.079847 3.834270 2.709908 3.436972 2.168817 3.891407 1.097250 3.431217 2.173707 5.559273 5.243790 6.371694 5.924397 5.484116 3.725659 4.343164 2.276779 3.482208 4.989271 0.000000 1.026076 2.116816 2.682551 3.136322 4.133354 3.962464 3.396708 4.091397 4.390665 5.429547 5.670497 6.105710 2.543652 3.724564 2.603461 3.943986 2.591857 4.899352 4.811263 4.978993 3.289489 4.415676 6.144687 0.000000 1.025059 2.113269 3.415217 3.961931 4.428271 3.671123 2.678949 3.366737 3.437095 4.466011 4.537459 4.967012 2.533138 4.245696 3.747909 4.981544 3.601559 5.110027 5.216496 4.572390 3.024432 3.585575 5.235822 1.702117 0.000000 5.600782 4.709526 5.756910 6.672650 6.282700 5.475699 3.461811 3.954457 2.181787 3.438139 1.095744 2.182730 4.573221 5.436935 6.532183 7.524506 7.201352 5.991054 7.287924 5.896467 5.954597 2.505689 4.343425 6.504810 5.330078 0.000000 6.163932 5.475530 6.303528 6.667822 5.733912 4.716259 3.944103 3.463422 3.434667 2.180360 2.181671 1.096031 5.838707 6.041343 7.316240 7.527837 7.183557 5.411670 6.494550 4.648481 5.387860 4.342427 2.502025 7.175851 5.976713 2.523763 0.000000 C11H15N 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 0 146.12439999999998 AuxInfo=1/0/N:12,5,11,4,10,6,9,3,8,7,2,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s6s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s1;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5666551 0.7735267 0.6131839 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= 26403 LenC2= 5081 LenP2D= 17943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.88D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -482.009712621709 -482.077961556389 -0.068248934680 -482.245608057996 -0.167646501607 -482.246873984704 -0.001265926708 -482.252885931996 -0.006011947292 -482.253403494396 -0.000517562400 -482.253423006892 -0.000019512496 -482.253424557873 -0.000001550981 -482.253302468621 0.000122089252 -482.253302621112 -0.000000152491 -482.253302790963 -0.000000169852 -482.253303020513 -0.000000229550 -482.253303023475 -0.000000002963 -482.253303023681 -0.000000000206 -482.253303023743 -0.000000000062 -482.253303023749 -0.000000000006 -482.253303024 16 4.796252729810e+02 -2.517613399423e+03 8.568834368234e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 2.28D+02 8.65D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 4.69D+01 1.57D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 1.77D-01 5.35D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 2.34D-05 6.49D-04. 40 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 6.86D-09 9.38D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 7.59D-13 7.52D-08. 2 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 4.80D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.220 -0.330 122.488 5.044 7.728 83.041 256.403 -2.558 229.317 18.915 23.756 139.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.800S 2017-04-29T12:30:06.000+02:00 -13.96944 -9.92728 -9.90179 -9.89980 -9.89667 -9.89589 -9.89488 -9.89233 -9.88745 -9.88208 -9.88086 -9.87912 -0.80446 -0.76448 -0.71501 -0.68294 -0.67125 -0.64424 -0.58412 -0.56432 -0.53254 -0.49487 -0.48932 -0.44973 -0.42966 -0.42286 -0.39491 -0.39018 -0.38473 -0.36859 -0.35676 -0.34966 -0.34332 -0.33075 -0.31366 -0.30206 -0.28668 -0.28128 -0.27068 -0.27023 -0.26260 -0.21440 -0.20344 -0.17308 -0.03028 -0.02596 0.06950 0.09922 0.10608 0.11252 0.11735 0.12377 0.12812 0.13669 0.13982 0.14046 0.14972 0.15783 0.16538 0.16731 0.18410 0.18680 0.18854 0.19983 0.21015 0.21322 0.22554 0.24031 0.24696 0.26091 0.26352 0.28355 0.29299 0.29845 0.30316 0.31654 0.33342 0.33806 0.34424 0.35883 0.36514 0.37370 0.38253 0.38780 0.39318 0.39968 0.40454 0.42059 0.42721 0.43072 0.44106 0.44543 0.46107 0.49146 0.49936 0.51585 0.52869 0.53178 0.55065 0.56210 0.58413 0.60791 0.62748 0.63739 0.65099 0.67082 0.68903 0.70875 0.74725 0.79913 0.81473 0.85266 0.90172 0.93089 0.93358 0.95708 0.97212 0.98227 0.99340 1.01909 1.03200 1.06677 1.06973 1.11967 1.12821 1.13492 1.14721 1.16338 1.17687 1.22474 1.25389 1.29594 1.31485 1.32493 1.40156 1.42714 1.46563 1.52114 22.33288 22.52011 22.56894 22.59097 22.62730 22.66569 22.68271 22.70225 22.71381 22.71877 22.81246 31.48426 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 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 -0.631122 -0.234458 -0.446141 -0.365993 -0.389088 -0.548569 0.378523 0.344353 -0.463072 -0.439450 -0.246326 -0.243691 0.188954 0.215313 0.197506 0.189504 0.203136 0.204155 0.197102 0.194961 0.239020 0.231450 0.231430 0.268298 0.275194 0.224698 0.224312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.087630 -0.045504 -0.033322 0.026647 0.012170 -0.114587 0.378523 0.344353 -0.231622 -0.208021 -0.021628 -0.019379 0.00000 2.82909822e-01 -4.41242891e-01 4.14540913e-02 1.50219894e+02 -3.29758627e-01 1.22487952e+02 5.04380546e+00 7.72786050e+00 8.30411037e+01 -7.4413 -0.0006 -0.0005 -0.0003 10.0353 14.9905 90.4556 117.0536 170.6637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.4363 117.0425 170.6540 214.7598 252.4671 283.6611 306.9212 336.1942 341.6389 359.9330 436.5047 471.1654 539.4403 553.1031 575.6437 595.7151 676.3213 711.7121 755.5252 769.4248 788.1657 798.9005 857.9764 870.8425 896.7015 918.6312 944.3606 951.6679 985.9668 1005.8026 1026.5294 1048.7990 1081.6535 1096.2426 1120.3540 1149.5873 1160.9540 1172.7964 1192.3915 1218.8037 1226.5250 1256.6196 1263.1559 1293.1766 1315.1376 1334.3896 1347.5829 1358.1876 1365.4469 1373.0725 1397.4729 1440.6002 1451.3770 1455.8580 1462.7937 1466.3496 1487.1642 1589.1801 1609.4677 1632.6924 2853.6077 2956.8952 2965.1940 2979.8604 2982.7168 3017.6359 3023.2207 3039.7976 3045.5722 3105.4990 3113.3496 3133.6020 3156.7678 3440.1211 3572.7649 3.3718 3.2544 3.1181 2.4628 1.4358 1.8980 2.8374 3.2691 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