Gaussian 09 GINC-KIMIK2033 CBGUSER 000270040 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17879999999985 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,21,20,17,16,8,7,19,15,18,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:36OO1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s7;s7;s8s9;s8s10;s4;s4;s5;s5s8;s15;s1s15;s6s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21718.inp" -scrdir="/scratch/" chk=000270040.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270040 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 16 16 16 14 14 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 17 17 18 19 20 20 21 18 36 6 6 7 13 14 15 16 19 9 10 11 12 16 11 22 12 23 24 25 26 27 28 29 30 31 17 18 32 19 33 20 21 21 34 35 1.367 0.9946 1.2221 1.2197 1.4174 1.4877 1.4877 1.4178 1.3025 1.4729 1.419 1.4168 1.4081 1.4078 1.4699 1.3884 1.0873 1.3894 1.0876 1.091 1.0947 1.1048 1.1027 1.1015 1.1025 1.1051 1.1016 1.4053 1.4264 1.1063 1.4037 1.101 1.4056 1.4062 1.3895 1.0878 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 7 7 13 15 2 2 3 4 4 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 4 4 4 26 26 27 4 4 4 29 29 30 5 5 17 5 5 8 15 15 19 1 1 15 6 6 17 18 18 21 19 19 20 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 13 14 14 16 3 19 19 9 10 10 12 16 16 11 22 22 12 23 23 9 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 18 18 8 32 32 19 33 33 15 20 20 17 21 21 21 34 34 20 35 35 112.32 117.3432 117.3495 112.0216 123.454 124.6246 117.4199 117.9555 120.4789 120.7448 118.4962 118.6278 119.2027 122.1695 120.3924 120.313 119.2883 120.4707 120.4831 119.0414 121.0391 119.7878 119.1728 120.9699 119.2305 119.7993 109.7149 109.5208 113.5194 106.799 108.5427 108.5171 109.5675 109.6444 113.5624 106.7812 108.5449 108.5101 114.6858 128.0943 117.2078 119.5913 125.6584 114.75 120.3431 119.5752 120.0817 116.588 121.1554 122.2566 119.3332 119.1482 121.5185 119.386 120.4295 120.1844 119.2868 119.7035 121.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 16 16 15 15 2 2 3 3 4 4 10 10 4 4 9 9 12 12 16 16 11 11 16 16 11 11 12 12 7 7 22 22 7 7 23 23 5 5 18 18 5 5 17 17 15 15 33 33 1 1 15 15 6 6 17 17 18 18 34 34 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 16 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 15 20 9 10 9 10 26 27 28 26 27 28 29 30 31 29 30 31 17 18 8 32 17 21 17 21 11 22 11 22 12 23 12 23 9 24 9 24 10 25 10 25 5 32 5 32 8 24 8 24 8 25 8 25 19 33 19 33 1 20 1 20 6 21 6 21 21 34 21 34 20 35 20 35 19 35 19 35 177.9562 -2.0493 25.1335 -161.0368 163.0953 -23.0749 -54.9251 -171.8471 66.7012 164.9848 48.0628 -73.3888 172.1818 55.295 -66.2673 -47.7309 -164.6177 73.82 -173.4376 7.8765 -179.7545 0.4363 -179.7455 0.1387 0.2956 -179.8202 173.2892 -5.7882 -0.6772 -179.7547 -173.3356 5.8627 0.6142 179.8125 -0.3198 179.8745 179.7229 -0.0829 0.2552 -179.9312 -179.7888 0.0248 -177.3815 2.4478 2.6627 -177.508 0.5406 -179.6524 179.6275 -0.5655 -0.4131 179.7744 -179.6228 0.5646 -178.9678 0.9808 -0.1305 179.818 -1.5438 178.4618 179.7987 -0.1957 -179.7998 0.3188 0.2519 -179.6295 -179.6557 0.2432 0.3385 -179.7626 179.943 -0.0517 -0.1754 179.8299 -0.1483 179.8464 179.9525 -0.0528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9648 LenP2D= 30730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00537 0.00727 0.00739 0.01162 0.01368 0.01637 0.01668 0.01692 0.01738 0.01795 0.01844 0.01871 0.01947 0.02012 0.02021 0.02025 0.02031 0.02063 0.02089 0.02096 0.02100 0.02114 0.02136 0.02143 0.02147 0.02868 0.04732 0.06950 0.06979 0.07111 0.07313 0.09716 0.15508 0.15651 0.15930 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16021 0.16031 0.16142 0.16179 0.21898 0.22007 0.22039 0.22407 0.23012 0.23602 0.24342 0.24779 0.24926 0.24996 0.25000 0.25002 0.25005 0.25043 0.26127 0.30459 0.31938 0.32830 0.32917 0.33172 0.33385 0.33400 0.33533 0.33561 0.33662 0.34068 0.34193 0.34277 0.34535 0.34785 0.35085 0.35255 0.35563 0.36494 0.37477 0.40157 0.41207 0.41243 0.41434 0.43414 0.43605 0.44078 0.44602 0.45158 0.45499 0.45802 0.47022 0.48462 0.49209 0.51193 0.60993 0.71303 0.74335 0.94947 RFO step: Lambda=-2.53786914D-07. 1 2 3 0.00163120 0.00000142 0.00000000 0.00000161 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.64830 1.87175 2.44760 2.44225 2.63411 2.77743 2.77895 2.65959 2.50022 2.79052 2.71131 2.71797 2.69178 2.69632 2.75764 2.64975 2.06593 2.64166 2.06639 2.07469 2.06904 2.09491 2.08058 2.09508 2.08063 2.09437 2.09454 2.68570 2.72736 2.08428 2.65904 2.06376 2.67677 2.67078 2.65290 2.07548 2.06364 1.93645 2.09727 2.09839 2.08753 2.19090 2.15889 2.05830 2.06599 2.11626 2.11224 2.05468 2.05444 2.09619 2.13256 2.10435 2.10044 2.07839 2.11071 2.09639 2.07609 2.12380 2.07944 2.07995 2.11839 2.05551 2.10928 1.94975 1.91007 1.94958 1.88348 1.88528 1.88331 1.90923 1.94979 1.95035 1.88378 1.88320 1.88512 2.00359 2.25075 2.02879 2.10778 2.14608 2.02933 2.12002 2.05844 2.10472 2.05886 2.10377 2.12056 2.08191 2.07432 2.12695 2.11303 2.08286 2.08729 2.05700 2.09387 2.13231 3.11362 -0.02586 -0.00069 3.14128 3.14123 0.00001 -1.06043 3.13797 1.05351 2.08083 -0.00395 -2.08841 3.13853 1.05391 -1.06039 -0.00273 -2.08735 2.08152 -3.07448 0.07912 -3.13641 0.00724 3.14104 -0.00314 -0.00060 3.13841 3.14063 -0.00165 -0.00132 3.13958 -3.14129 0.00047 0.00066 -3.14076 -0.00002 -3.14096 3.14119 0.00025 -0.00066 3.14072 3.14133 -0.00048 -3.13593 0.00374 0.00526 -3.13825 0.00102 -3.14122 -3.13989 0.00105 0.00033 -3.14104 -3.14143 0.00039 -3.13579 0.00572 -0.00461 3.13690 -0.01012 3.12933 -3.13955 -0.00010 -3.13850 0.00575 0.00318 -3.13575 -3.13987 -0.00114 0.00391 -3.14054 -3.14076 0.00035 -0.00182 3.13930 -0.00293 3.13915 3.14153 0.00043 -0.00001 0.00002 -0.00011 -0.00009 -0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00011 -0.00003 0.00006 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00015 -0.00009 -0.00003 -0.00002 0.00002 0.00000 -0.00010 0.00014 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00004 0.00001 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 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-0.00015 0.00004 0.00004 -0.00003 -0.00004 -0.00007 -0.00008 0.00002 0.00001 0.00003 0.00004 0.00003 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00013 -0.00009 -0.00017 0.00006 0.00009 -0.00006 -0.00003 -0.00023 0.00002 0.00007 -0.00007 -0.00006 -0.00001 -0.00003 -0.00004 -0.00002 -0.00007 -0.00003 0.00001 0.00007 -0.00003 -0.00013 -0.00003 -0.00004 -0.00006 0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00007 0.00001 -0.00001 -0.00007 0.00000 0.00000 -0.00002 0.00032 -0.00031 -0.00001 -0.00006 0.00005 0.00001 -0.00013 0.00024 -0.00011 -0.00001 -0.00003 0.00004 0.00005 0.00002 -0.00007 0.00004 0.00007 -0.00010 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00016 0.00007 -0.00002 0.00006 -0.00003 0.00008 0.00004 -0.00010 -0.00001 -0.00016 0.00015 0.00009 -0.00001 0.00008 -0.00006 -0.00003 0.00011 -0.00009 -0.00005 0.00006 -0.00001 -0.00013 -0.00004 0.00017 -0.00001 -0.00004 0.00006 -0.00012 0.00006 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-0.00012 0.00010 0.00016 0.00027 0.00035 -0.00005 0.00002 -0.00006 -0.00015 -0.00011 -0.00021 -0.00003 0.00005 -0.00011 -0.00004 -0.00003 -0.00003 0.00006 0.00006 0.00006 0.00007 -0.00001 -0.00001 2.64826 1.87178 2.44748 2.44215 2.63403 2.77745 2.77904 2.65955 2.50021 2.79030 2.71129 2.71807 2.69173 2.69625 2.75765 2.64972 2.06591 2.64164 2.06631 2.07466 2.06904 2.09497 2.08056 2.09496 2.08061 2.09432 2.09450 2.68571 2.72732 2.08428 2.65905 2.06377 2.67671 2.67079 2.65289 2.07542 2.06364 1.93647 2.09716 2.09882 2.08720 2.19091 2.15883 2.05835 2.06600 2.11601 2.11262 2.05456 2.05441 2.09617 2.13260 2.10441 2.10042 2.07835 2.11075 2.09648 2.07596 2.12383 2.07945 2.07991 2.11840 2.05553 2.10925 1.94959 1.91012 1.94956 1.88359 1.88526 1.88337 1.90921 1.94973 1.95038 1.88356 1.88336 1.88521 2.00360 2.25081 2.02873 2.10778 2.14615 2.02925 2.11999 2.05849 2.10470 2.05875 2.10374 2.12070 2.08191 2.07430 2.12697 2.11294 2.08290 2.08734 2.05703 2.09383 2.13232 3.11449 -0.02507 -0.00023 3.14148 -3.14042 0.00129 -1.05987 3.13847 1.05392 2.08033 -0.00452 -2.08907 3.13775 1.05343 -1.06097 -0.00245 -2.08677 2.08201 -3.07612 0.07716 -3.13699 0.00698 3.14076 -0.00333 -0.00065 3.13845 3.14065 -0.00139 -0.00105 3.14009 -3.14130 0.00053 0.00041 -3.14095 -0.00019 -3.14120 3.14086 -0.00014 -0.00047 3.14094 -3.14150 -0.00010 -3.13580 0.00357 0.00522 -3.13859 0.00096 -3.14122 -3.14019 0.00081 0.00035 -3.14105 -3.14148 0.00031 -3.13597 0.00560 -0.00451 3.13705 -0.00985 3.12968 -3.13961 -0.00008 -3.13856 0.00560 0.00306 -3.13596 -3.13990 -0.00109 0.00381 -3.14057 -3.14079 0.00032 -0.00176 3.13936 -0.00286 3.13922 3.14152 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000028 0.005590 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.119850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 17 17 18 19 20 20 21 18 36 6 6 7 13 14 15 16 19 9 10 11 12 16 11 22 12 23 24 25 26 27 28 29 30 31 17 18 32 19 33 20 21 21 34 35 1.4014 0.9905 1.2952 1.2924 1.3939 1.4698 1.4706 1.4074 1.3231 1.4767 1.4348 1.4383 1.4244 1.4268 1.4593 1.4022 1.0932 1.3979 1.0935 1.0979 1.0949 1.1086 1.101 1.1087 1.101 1.1083 1.1084 1.4212 1.4433 1.103 1.4071 1.0921 1.4165 1.4133 1.4039 1.0983 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 7 7 13 15 2 2 3 4 4 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 4 4 4 26 26 27 4 4 4 29 29 30 5 5 17 5 5 8 15 15 19 1 1 15 6 6 17 18 18 21 19 19 20 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 13 14 14 16 3 19 19 9 10 10 12 16 16 11 22 22 12 23 23 9 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 18 18 8 32 32 19 33 33 15 20 20 17 21 21 21 34 34 20 35 35 110.9502 120.1645 120.2288 119.6068 125.5295 123.6953 117.9319 118.3728 121.2527 121.0226 117.7247 117.7108 120.1026 122.1866 120.5705 120.3465 119.083 120.9346 120.1144 118.951 121.6845 119.1433 119.1721 121.3748 117.7723 120.8529 111.7123 109.4387 111.7027 107.9157 108.0184 107.9058 109.3906 111.7145 111.747 107.9324 107.8994 108.0093 114.7973 128.9585 116.2409 120.7669 122.9611 116.2719 121.4683 117.94 120.5917 117.964 120.5369 121.499 119.2846 118.8499 121.8653 121.0679 119.3389 119.5931 117.8577 119.9701 122.1722 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 16 16 15 15 2 2 3 3 4 4 10 10 4 4 9 9 12 12 16 16 11 11 16 16 11 11 12 12 7 7 22 22 7 7 23 23 5 5 18 18 5 5 17 17 15 15 33 33 1 1 15 15 6 6 17 17 18 18 34 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 18 18 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 16 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 15 20 9 10 9 10 26 27 28 26 27 28 29 30 31 29 30 31 17 18 8 32 17 21 17 21 11 22 11 22 12 23 12 23 9 24 9 24 10 25 10 25 5 32 5 32 8 24 8 24 8 25 8 25 19 33 19 33 1 20 1 20 6 21 6 21 21 34 21 34 20 35 20 35 19 35 19 178.3971 -1.4815 -0.0393 179.9821 -180.0206 0.0008 -60.7584 179.7923 60.3614 119.223 -0.2263 -119.6572 179.8247 60.3848 -60.756 -0.1567 -119.5966 119.2626 -176.1547 4.5335 -179.7029 0.415 179.9683 -0.1797 -0.0344 179.8177 179.9448 -0.0945 -0.0759 179.8848 -179.9827 0.0269 0.0379 -179.9524 -0.0011 -179.9636 179.9768 0.0143 -0.0377 179.9498 -180.0151 -0.0276 -179.6753 0.2144 0.3016 -179.8087 0.0587 -179.9788 -179.9025 0.06 0.0188 -179.9683 -179.9908 0.0221 -179.6676 0.3275 -0.2643 179.7309 -0.5797 179.2976 -179.8832 -0.0058 -179.8231 0.3295 0.1819 -179.6655 -179.9015 -0.0652 0.2243 -179.9394 -179.9523 0.0203 -0.1042 179.8684 -0.1678 179.8602 179.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:13,14,11,12,9,10,21,20,17,16,8,7,19,15,18,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:36OO1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s7;s7;s8s9;s8s10;s4;s4;s5;s5s8;s15;s1s15;s6s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.269321 0.000000 6.266348 2.162254 0.000000 8.279388 12.203568 10.679911 0.000000 2.915087 5.937825 4.930875 6.478167 0.000000 5.606583 1.222136 1.219728 11.020792 4.856382 0.000000 6.892488 10.879562 9.439838 1.417370 5.089433 9.711888 0.000000 4.135977 8.329013 7.176614 4.245334 2.397486 7.225632 2.832396 0.000000 6.067886 10.760110 9.556426 2.462268 4.829446 9.652601 1.418993 2.434406 0.000000 6.522773 9.787287 8.219804 2.463624 4.252154 8.592560 1.416803 2.434267 2.437053 0.000000 4.682199 9.575438 8.532534 3.728200 3.662694 8.512180 2.436101 1.408077 1.388387 2.797803 0.000000 5.254185 8.474081 7.012969 3.730344 2.863750 7.295551 2.436063 1.407816 2.798859 1.389445 2.421600 0.000000 8.942123 13.316888 11.886351 1.487741 7.478491 12.156098 2.481819 5.126634 2.875891 3.775382 4.259984 4.909384 0.000000 9.259507 12.536525 10.830948 1.487687 7.115930 11.324840 2.481855 5.127410 3.780148 2.872208 4.911942 4.258570 2.467055 0.000000 2.376726 4.742159 4.140920 7.886268 1.417817 3.777854 6.490904 3.735341 6.135276 5.666919 4.878415 4.277682 8.851818 8.530885 0.000000 2.751110 7.112714 6.219922 5.714258 1.302518 6.081758 4.301950 1.469879 3.766415 3.791230 2.482506 2.519128 6.553671 6.568881 2.396423 0.000000 3.646690 3.570165 2.736272 8.689115 2.376798 2.483041 7.339449 4.760601 7.192375 6.320553 6.032003 4.966832 9.767628 9.138804 1.405257 3.602997 0.000000 1.367037 4.921991 4.932794 8.726768 2.557380 4.240036 7.317712 4.486576 6.717097 6.692318 5.359473 5.327719 9.551169 9.533446 1.426386 3.019897 2.417077 0.000000 4.133706 2.306732 2.311190 10.079551 3.684143 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3.915686 1.097877 3.437371 4.907047 5.923289 5.038822 2.708064 6.335807 5.263773 7.503789 6.643117 7.663279 2.468730 5.009034 0.000000 5.409046 7.711214 6.010589 4.635091 2.559404 6.430092 3.465271 2.165753 3.919940 2.173195 3.424741 1.094889 5.933628 4.919200 3.857379 2.727357 4.260859 5.129582 5.662567 6.347983 6.593250 5.012862 2.488778 4.331557 0.000000 8.915983 13.571794 12.129026 2.143512 7.608911 12.354333 2.821054 5.220935 2.871419 4.180683 4.201904 5.178086 1.108578 3.282447 8.939557 6.577199 9.937844 9.573972 11.291381 10.985683 11.793074 2.331809 4.673316 4.692134 6.196911 0.000000 10.173260 14.375359 12.749690 2.109364 8.531262 13.117429 3.386298 6.188757 3.961829 4.574731 5.362589 5.825044 1.100996 2.573926 9.916660 7.626623 10.779445 10.702889 12.171287 12.114963 12.809726 3.617129 4.727605 6.008028 6.743137 1.786632 0.000000 8.950956 13.542414 12.083818 2.143461 7.603782 12.322222 2.818293 5.216804 2.865450 4.178905 4.196502 5.175287 1.108666 3.285059 8.935564 6.572880 9.917260 9.588426 11.272755 10.998426 11.789945 2.322721 4.672915 4.685913 6.194466 1.793998 1.786592 0.000000 10.415254 13.710826 11.863725 2.109478 8.249632 12.420942 3.386968 6.185987 4.574544 3.960512 5.824148 5.357409 2.573375 1.101023 9.654749 7.631051 10.268188 10.673207 11.674224 12.039729 12.516565 4.733708 3.609403 6.731749 6.020206 3.343113 2.129400 3.348935 0.000000 9.392205 12.293363 10.417204 2.144023 7.034890 11.005622 2.820231 5.211152 4.178242 2.864220 5.170714 4.188974 3.284472 1.108291 8.413674 6.581991 8.926372 9.510891 10.318586 10.834187 11.218943 4.677824 2.317057 6.184818 4.698304 3.758872 3.348993 4.166515 1.786611 0.000000 9.435318 12.270793 10.373863 2.144493 7.039274 10.979352 2.823252 5.216165 4.180341 2.869622 5.174285 4.194620 3.282852 1.108381 8.419538 6.587342 8.913448 9.535612 10.308278 10.857405 11.225938 4.677872 2.323153 6.187903 4.704267 4.164390 3.343756 3.760076 1.786310 1.793431 0.000000 2.159294 7.549049 6.887574 6.287168 2.134220 6.553781 4.916391 2.184230 4.073336 4.646690 2.673006 3.486490 6.949252 7.310438 2.749831 1.102954 4.135992 2.855929 5.178289 4.248722 5.253140 4.736762 5.601504 2.412589 3.814463 6.830136 8.026261 6.826088 8.290590 7.362296 7.368044 0.000000 4.590426 3.992683 2.459300 8.328917 2.542507 2.707643 7.075561 4.733525 7.146559 5.885042 6.124387 4.610359 9.555649 8.619788 2.160316 3.862329 1.092095 3.422678 2.176396 3.904601 3.452543 8.171806 6.128770 6.552862 3.723441 9.727632 10.426695 9.693613 9.719210 8.329860 8.299789 4.588591 0.000000 2.678330 4.835493 5.769546 10.924941 4.739666 4.652437 9.532321 6.657186 8.819046 8.932739 7.422868 7.562471 11.688923 11.776565 3.482019 5.200560 3.910745 2.176511 3.413891 1.098294 2.167925 9.470853 9.663300 7.056326 7.289218 11.543264 12.755435 11.567265 12.822577 11.669453 11.703495 4.753487 5.002830 0.000000 4.633502 2.428239 3.977965 11.909114 5.385650 2.693855 10.537286 7.724999 10.127114 9.636688 8.802601 8.243981 12.898775 12.503198 3.986866 6.332583 3.447199 3.456569 2.175314 2.189964 1.092033 10.950809 10.137097 8.707009 7.648551 12.877635 13.901747 12.874310 13.595420 12.282035 12.288867 6.294430 4.344120 2.527889 0.000000 0.990487 6.646424 6.953852 9.286645 3.968160 6.101644 7.924554 5.168033 6.997402 7.607072 5.604390 6.349727 9.863104 10.317869 3.279370 3.828030 4.415494 1.984358 4.646160 2.492950 3.891395 7.503733 8.498722 5.040814 6.397855 9.635174 10.954932 9.683631 11.300155 10.311058 10.366234 3.019710 5.380241 2.292031 4.620972 0.000000 0.7659487 0.1003558 0.0888565 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9609 LenP2D= 30551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.17D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -968.749392329414 -968.851030933728 -0.101638604314 -963.021395662870 5.829635270858 -968.941037566532 -5.919641903662 -967.693085875079 1.247951691453 -969.127975134473 -1.434889259394 -969.156284231454 -0.028309096982 -969.161695642195 -0.005411410741 -969.165098357943 -0.003402715748 -969.165951763492 -0.000853405549 -969.166020300274 -0.000068536782 -969.166024498160 -0.000004197886 -969.165993933392 0.000030564768 -969.165993053903 0.000000879489 -969.165994324336 -0.000001270433 -969.165994369224 -0.000000044888 -969.165994388734 -0.000000019510 -969.165994415982 -0.000000027248 -969.165994416685 -0.000000000703 -969.165994416745 -0.000000000059 -969.165994416769 -0.000000000025 -969.165994417 21 9.655642114957e+02 -5.245613332792e+03 1.818897656942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59270120e+00 1.78138651e+00 -1.55475159e+00 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 8 8 8 7 7 7 6 6 6 6 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 0.009284585 0.019648444 -0.020579259 -0.096026235 0.014306535 -0.005583998 0.046158433 -0.063566299 0.058637691 0.007873952 0.009637607 0.017976511 -0.020676558 -0.003047882 0.004093145 0.039782799 0.040500892 -0.043537722 0.016300657 -0.006854003 -0.008310924 -0.017831205 0.005925086 -0.003462533 0.006122181 0.003182600 -0.001582225 -0.001372664 -0.004652371 0.003891690 -0.000739582 0.005275397 -0.002936707 -0.004079658 -0.008825929 0.007605445 -0.001711863 -0.006946409 -0.012656280 -0.002588408 -0.008448021 -0.011460805 0.011268341 -0.006867266 0.004485795 0.026158882 0.006483743 -0.006618721 -0.004984899 -0.008615249 0.008630230 -0.005339433 -0.003758580 0.004658439 0.008024799 0.005547389 -0.005786131 0.003387126 -0.001250800 0.000593414 -0.017541430 -0.002677794 0.004150470 0.001101137 0.002580340 -0.001384051 -0.000262149 -0.002105909 0.001980636 -0.001983248 0.003347125 -0.002122649 -0.001649741 0.001696846 -0.000896388 0.002415112 -0.000688779 0.001853307 -0.000422744 -0.001492281 0.000823179 -0.001527933 0.003615981 0.004983859 0.000510946 0.001389895 -0.001134565 0.002805704 0.000981746 0.000801147 -0.001335439 0.003846006 0.004775119 -0.002302945 -0.003154896 0.003167964 -0.000913524 0.004338297 -0.004347227 -0.002014297 0.004441841 -0.004041155 0.002198328 -0.001091202 0.000847512 0.001910973 -0.002702100 0.002485786 0.096026235 0.016502564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.188196959550 -969.188234439385 -0.000037479836 -969.188180829723 0.000053609662 -969.188179368894 0.000001460829 -969.188181005765 -0.000001636871 -969.188181084744 -0.000000078980 -969.188181147094 -0.000000062349 -969.188181160164 -0.000000013070 -969.188181160508 -0.000000000344 -969.188181160584 -0.000000000075 -969.188181160582 0.000000000001 -969.188181161 11 9.646313763530e+02 -5.212913589381e+03 1.803229793848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823354 -18.784729 -18.784237 -14.196149 -14.039528 -13.989683 -9.995377 -9.961979 -9.957023 -9.956923 -9.942669 -9.941776 -9.934797 -9.933733 -9.932324 -9.922519 -9.910665 -9.905552 -9.904585 -9.904320 -9.902976 -1.093069 -1.001479 -0.937236 -0.881766 -0.849590 -0.801925 -0.771972 -0.728818 -0.709490 -0.688682 -0.682817 -0.666117 -0.636566 -0.625788 -0.584008 -0.576029 -0.552328 -0.532303 -0.518378 -0.499820 -0.484403 -0.474964 -0.457561 -0.453718 -0.453527 -0.430078 -0.427665 -0.424152 -0.412953 -0.407283 -0.404354 -0.388942 -0.386877 -0.380708 -0.377427 -0.374105 -0.365178 -0.351542 -0.347789 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0.24936 0.51229 0.21615 0.50338 0.18824 0.51164 0.26837 0.50645 0.20706 0.47970 0.15197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N C C C C 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 -0.442975 -0.221923 -0.211781 -0.148655 -0.078378 0.016274 0.411162 0.457452 -0.360876 -0.335857 -0.392449 -0.401526 -0.645495 -0.646254 0.129643 -0.390409 -0.501116 0.227142 0.416789 -0.328733 -0.376054 0.237710 0.239380 0.223180 0.273724 0.238212 0.219757 0.238115 0.218800 0.240153 0.240230 0.271559 0.308383 0.219993 0.286495 0.368330 0.00000 3.25536268e+00 1.65275704e+00 -1.71637498e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2743 4.2009 -4.3626 10.2540 -100.0113 -116.1014 -123.5235 -26.6793 23.4190 -7.1532 13.2008 -2.8893 -10.3115 -26.6793 23.4190 -7.1532 455.8764 15.1220 -49.0383 0.1418 75.5120 -115.0267 4.8955 27.8646 -43.5126 -28.5841 -11769.7986 -997.3421 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0.000026257 -0.000023456 0.000021148 0.000013978 -0.000008133 0.000004815 -0.000007214 -0.000010088 -0.000029633 0.000034237 -0.000015592 0.000005331 -0.000008923 0.000005640 0.000001618 -0.000006734 -0.000008865 -0.000029759 0.000003600 -0.000024294 -0.000002761 0.000005818 0.000004348 0.000000171 -0.000040805 -0.000010550 -0.000004471 -0.000017569 -0.000028042 0.000031479 0.000008770 -0.000007876 -0.000003922 0.000000348 -0.000012543 0.000003880 0.000010057 0.000008525 -0.000003481 -0.000005755 0.000008104 0.000008102 -0.000014136 0.000015236 0.000000674 -0.000007338 0.000006920 -0.000008374 0.000027986 0.000004599 270.17879999999985 AuxInfo=1/0/N:13,14,11,12,9,10,21,20,17,16,8,7,19,15,18,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:36OO1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s7;s7;s8s9;s8s10;s4;s4;s5;s5s8;s15;s1s15;s6s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000270040 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17879999999985 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,21,20,17,16,8,7,19,15,18,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:36OO1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s7;s7;s8s9;s8s10;s4;s4;s5;s5s8;s15;s1s15;s6s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22457.inp" -scrdir="/scratch/" chk=000270040-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270040 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 16 16 16 14 14 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 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 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| 0.000143 0.000050 0.079885 0.028313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.352671e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.8642377317 240 564 240 75 75 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:13,14,11,12,9,10,21,20,17,16,8,7,19,15,18,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:36OO1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s7;s7;s8s9;s8s10;s4;s4;s5;s5s8;s15;s1s15;s6s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.387863 0.000000 6.385522 2.281472 0.000000 8.433679 12.290540 10.641673 0.000000 2.988777 6.022998 4.955357 6.523599 0.000000 5.673556 1.295213 1.292381 11.025835 4.866820 0.000000 7.056235 11.000119 9.444826 1.393910 5.155671 9.750834 0.000000 4.247305 8.433003 7.192250 4.274074 2.419772 7.249921 2.880171 0.000000 6.215748 10.900486 9.593828 2.465101 4.886583 9.710455 1.434764 2.468457 0.000000 6.664615 9.863941 8.178125 2.465391 4.294203 8.589459 1.438288 2.463103 2.459124 0.000000 4.814478 9.716496 8.582332 3.741393 3.706523 8.571752 2.463956 1.424431 1.402186 2.817810 0.000000 5.383691 8.552498 6.983149 3.741195 2.896998 7.293869 2.467782 1.426829 2.825273 1.397908 2.440293 0.000000 9.091806 13.465905 11.924942 1.469750 7.552706 12.224079 2.482343 5.173880 2.877151 3.811111 4.279332 4.949978 0.000000 9.413489 12.611761 10.778587 1.470555 7.169802 11.322565 2.483849 5.170179 3.810822 2.875777 4.947457 4.273621 2.541319 0.000000 2.437997 4.843120 4.201759 7.924696 1.407391 3.807262 6.550558 3.754139 6.192720 5.696797 4.926323 4.298896 8.921992 8.572495 0.000000 2.866929 7.240470 6.274294 5.733173 1.323062 6.131226 4.339266 1.459281 3.794559 3.807108 2.498718 2.526572 6.592990 6.599322 2.428049 0.000000 3.709327 3.647825 2.780568 8.716942 2.382938 2.488625 7.394370 4.785679 7.253069 6.340621 6.087382 4.981444 9.843855 9.168472 1.421209 3.644410 0.000000 1.401417 5.014040 5.014110 8.814209 2.572555 4.272154 7.420669 4.541616 6.816205 6.764290 5.446605 5.388621 9.657116 9.618100 1.443257 3.085272 2.432420 0.000000 4.196894 2.376968 2.380048 10.116523 3.698651 1.476679 8.785163 6.118070 8.583775 7.747296 7.364958 6.384777 11.223091 10.574226 2.467316 4.876950 1.407101 2.795484 0.000000 2.446962 4.169556 4.792533 10.210814 3.835870 3.763322 8.818451 5.942975 8.232583 8.106078 6.861234 6.716286 11.072031 10.973904 2.495135 4.491276 2.812527 1.416485 2.412987 0.000000 3.734355 2.766920 3.650901 10.818555 4.295653 2.488390 9.445713 6.634060 9.041915 8.556491 7.725403 7.161807 11.807612 11.426403 2.895166 5.247664 2.465185 2.455529 1.413316 1.403854 0.000000 6.812553 11.854630 10.626672 2.721620 5.834110 10.690048 2.199696 3.448184 1.093241 3.459610 2.156743 3.918345 2.529119 4.186486 7.081715 4.654967 8.214759 7.566618 9.512627 8.974897 9.877079 0.000000 7.534311 10.114650 8.258452 2.716710 4.939044 8.822354 2.200584 3.443850 3.457782 1.093487 3.911165 2.151680 4.181040 2.521369 6.301443 4.676702 6.742361 7.487629 8.139046 8.772108 9.079271 4.378446 0.000000 4.383263 9.879579 8.978482 4.623542 4.026606 8.813310 3.453491 2.181172 2.161528 3.915686 1.097876 3.437371 4.907047 5.923289 5.038822 2.708064 6.335807 5.263773 7.503789 6.643118 7.663279 2.468731 5.009034 0.000000 5.409047 7.711214 6.010589 4.635091 2.559405 6.430093 3.465271 2.165753 3.919940 2.173194 3.424742 1.094889 5.933628 4.919200 3.857379 2.727357 4.260859 5.129583 5.662568 6.347983 6.593250 5.012863 2.488777 4.331558 0.000000 8.915984 13.571794 12.129026 2.143512 7.608911 12.354333 2.821054 5.220936 2.871420 4.180683 4.201904 5.178087 1.108577 3.282448 8.939558 6.577199 9.937845 9.573973 11.291382 10.985683 11.793074 2.331809 4.673316 4.692134 6.196911 0.000000 10.173260 14.375359 12.749690 2.109364 8.531262 13.117429 3.386298 6.188757 3.961829 4.574731 5.362589 5.825044 1.100995 2.573926 9.916659 7.626623 10.779445 10.702889 12.171286 12.114964 12.809725 3.617128 4.727605 6.008028 6.743136 1.786632 0.000000 8.950956 13.542413 12.083817 2.143461 7.603782 12.322222 2.818292 5.216804 2.865450 4.178904 4.196501 5.175287 1.108667 3.285059 8.935563 6.572879 9.917260 9.588426 11.272754 10.998426 11.789944 2.322720 4.672915 4.685913 6.194466 1.793998 1.786592 0.000000 10.415255 13.710827 11.863725 2.109478 8.249633 12.420943 3.386969 6.185988 4.574545 3.960513 5.824148 5.357410 2.573375 1.101023 9.654750 7.631051 10.268189 10.673208 11.674224 12.039729 12.516565 4.733708 3.609404 6.731750 6.020206 3.343114 2.129400 3.348936 0.000000 9.392205 12.293363 10.417204 2.144023 7.034890 11.005622 2.820230 5.211152 4.178242 2.864219 5.170713 4.188974 3.284471 1.108291 8.413673 6.581990 8.926372 9.510891 10.318586 10.834187 11.218942 4.677823 2.317057 6.184818 4.698303 3.758872 3.348993 4.166515 1.786611 0.000000 9.435319 12.270793 10.373863 2.144492 7.039275 10.979352 2.823252 5.216165 4.180341 2.869621 5.174285 4.194620 3.282852 1.108380 8.419538 6.587341 8.913448 9.535612 10.308278 10.857405 11.225938 4.677871 2.323153 6.187903 4.704266 4.164390 3.343756 3.760076 1.786310 1.793431 0.000000 2.159295 7.549049 6.887574 6.287169 2.134220 6.553782 4.916391 2.184230 4.073336 4.646690 2.673006 3.486490 6.949252 7.310439 2.749832 1.102955 4.135992 2.855929 5.178289 4.248722 5.253140 4.736763 5.601504 2.412589 3.814464 6.830136 8.026261 6.826088 8.290591 7.362296 7.368044 0.000000 4.590426 3.992682 2.459300 8.328918 2.542507 2.707643 7.075562 4.733525 7.146559 5.885042 6.124388 4.610359 9.555649 8.619788 2.160316 3.862329 1.092094 3.422678 2.176396 3.904601 3.452543 8.171806 6.128770 6.552862 3.723441 9.727632 10.426695 9.693613 9.719210 8.329860 8.299789 4.588591 0.000000 2.678330 4.835493 5.769546 10.924941 4.739665 4.652437 9.532321 6.657186 8.819046 8.932739 7.422869 7.562471 11.688923 11.776565 3.482019 5.200561 3.910745 2.176511 3.413891 1.098295 2.167925 9.470854 9.663300 7.056326 7.289219 11.543265 12.755435 11.567265 12.822578 11.669453 11.703495 4.753487 5.002829 0.000000 4.633502 2.428239 3.977965 11.909114 5.385649 2.693855 10.537286 7.724999 10.127113 9.636687 8.802601 8.243980 12.898775 12.503198 3.986866 6.332583 3.447199 3.456569 2.175314 2.189963 1.092033 10.950809 10.137097 8.707009 7.648551 12.877636 13.901746 12.874310 13.595420 12.282034 12.288866 6.294430 4.344120 2.527888 0.000000 0.990487 6.646424 6.953852 9.286645 3.968159 6.101645 7.924554 5.168033 6.997401 7.607072 5.604390 6.349727 9.863104 10.317869 3.279370 3.828031 4.415495 1.984357 4.646160 2.492951 3.891395 7.503734 8.498721 5.040814 6.397856 9.635174 10.954932 9.683631 11.300155 10.311058 10.366234 3.019709 5.380241 2.292032 4.620972 0.000000 C15H15N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:13,14,11,12,9,10,21,20,17,16,8,7,19,15,18,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:36OO1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s7;s7;s8s9;s8s10;s4;s4;s5;s5s8;s15;s1s15;s6s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7659486 0.1003558 0.0888565 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= 12246 NPrTT= 63321 LenC2= 9609 LenP2D= 30551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.17D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -968.754459852490 -968.850479313687 -0.096019461197 -962.912513058832 5.937966254855 -968.913704639738 -6.001191580906 -967.926973197811 0.986731441927 -969.149025564668 -1.222052366857 -969.163907073441 -0.014881508773 -969.172218096642 -0.008311023201 -969.186166393321 -0.013948296680 -969.187981923079 -0.001815529758 -969.188162967948 -0.000181044869 -969.188177604490 -0.000014636542 -969.188225931638 -0.000048327147 -969.188224917599 0.000001014039 -969.188226242174 -0.000001324575 -969.188226218507 0.000000023667 -969.188226312564 -0.000000094057 -969.188226452685 -0.000000140121 -969.188226453450 -0.000000000764 -969.188226453472 -0.000000000022 -969.188226453514 -0.000000000042 -969.188226454 21 9.646311765493e+02 -5.212913074097e+03 1.803229433362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207118. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.36D+03 4.23D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 9.46D+02 1.01D+01. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.02D+00 1.74D-01. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.51D-03 4.40D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.12D-07 7.48D-05. 22 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.53D-11 9.17D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 6.77D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 541 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.761 9.842 223.050 0.677 -0.663 84.506 1046.193 30.381 519.492 2.646 -1.139 128.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2490.400S 2018-03-17T15:24:19.000+01:00 -18.82335 -18.78473 -18.78424 -14.19615 -14.03954 -13.98967 -9.99539 -9.96198 -9.95704 -9.95693 -9.94267 -9.94178 -9.93479 -9.93373 -9.93233 -9.92252 -9.91067 -9.90556 -9.90460 -9.90433 -9.90299 -1.09307 -1.00148 -0.93724 -0.88177 -0.84959 -0.80193 -0.77198 -0.72882 -0.70949 -0.68868 -0.68282 -0.66612 -0.63657 -0.62579 -0.58401 -0.57603 -0.55233 -0.53231 -0.51838 -0.49982 -0.48441 -0.47496 -0.45756 -0.45372 -0.45353 -0.43008 -0.42767 -0.42415 -0.41296 -0.40728 -0.40436 -0.38895 -0.38688 -0.38071 -0.37743 -0.37411 -0.36518 -0.35154 -0.34779 -0.34132 -0.33537 -0.32220 -0.32030 -0.30750 -0.29722 -0.26766 -0.25323 -0.24284 -0.23561 -0.22889 -0.22320 -0.21712 -0.19598 -0.17093 -0.12242 -0.08794 -0.04477 -0.03703 -0.01894 0.00881 0.02214 0.05812 0.06227 0.07188 0.08413 0.09238 0.09529 0.09860 0.11432 0.12371 0.12582 0.13003 0.13156 0.13403 0.14958 0.15197 0.15502 0.16455 0.16668 0.17298 0.17329 0.18306 0.20222 0.20404 0.20458 0.21419 0.22077 0.22801 0.23767 0.23886 0.25059 0.25804 0.26744 0.27262 0.27774 0.29469 0.30357 0.30415 0.31004 0.31445 0.31731 0.31815 0.32364 0.33298 0.33841 0.34080 0.34488 0.34628 0.34845 0.36420 0.36887 0.37506 0.37901 0.38252 0.38612 0.39343 0.39692 0.39769 0.40885 0.41074 0.41909 0.42173 0.42986 0.43848 0.44870 0.45181 0.45793 0.46793 0.49244 0.49484 0.50108 0.50380 0.52080 0.53560 0.53757 0.54439 0.56729 0.58298 0.58462 0.60911 0.61487 0.62607 0.63341 0.64781 0.65594 0.66316 0.67138 0.67675 0.68669 0.68820 0.70592 0.71321 0.73355 0.75103 0.75180 0.75694 0.81436 0.82228 0.82897 0.84403 0.86404 0.89149 0.90366 0.91442 0.92885 0.93864 0.96701 0.97213 0.98056 0.99119 1.00556 1.01923 1.04307 1.04367 1.06577 1.08029 1.08841 1.09693 1.10363 1.10923 1.12306 1.13710 1.17346 1.18595 1.22497 1.29716 1.30846 1.31467 1.34828 1.37939 1.41315 1.44165 1.46583 1.53751 1.54446 1.56883 1.72701 1.76864 22.24457 22.32227 22.51363 22.53177 22.54041 22.55739 22.56463 22.57585 22.60529 22.62563 22.68324 22.70111 22.74963 22.75310 22.79032 31.35928 31.53702 31.57592 41.46109 41.49833 41.57279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N C C C C 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 -0.442902 -0.221929 -0.211786 -0.148630 -0.078361 0.016269 0.411046 0.457451 -0.360798 -0.335802 -0.392370 -0.401639 -0.645512 -0.646257 0.129412 -0.390096 -0.501016 0.226926 0.416990 -0.328673 -0.376167 0.237688 0.239363 0.223189 0.273740 0.238209 0.219750 0.238132 0.218802 0.240149 0.240245 0.271394 0.308365 0.219985 0.286518 0.368317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C C C C C C C C C C -0.074585 -0.221929 -0.211786 -0.148630 -0.078361 0.016269 0.411046 0.457451 -0.123110 -0.096440 -0.169181 -0.127899 0.050579 0.052939 0.129412 -0.118702 -0.192652 0.226926 0.416990 -0.108688 -0.089649 0.00000 -3.33957175e+00 2.26257621e+00 5.11426653e-02 5.19760804e+02 9.84194592e+00 2.23050430e+02 6.77300703e-01 -6.63083953e-01 8.45058427e+01 0.0006 0.0009 0.0010 2.0240 3.5268 5.9708 16.8759 32.0163 44.4774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3994 31.9885 44.4564 57.0449 75.8981 92.5579 106.7848 123.8340 145.2272 153.9353 173.6058 200.5888 227.3704 236.6885 254.0028 285.9257 326.8993 344.2324 363.2179 374.0860 388.5660 413.6252 429.1469 452.3265 469.4300 485.8435 520.8495 523.8292 554.6000 560.5080 622.5559 632.7430 634.6951 700.0999 720.9620 731.2019 748.6365 752.8862 761.8963 805.9009 807.6471 832.6254 854.5043 919.9471 940.7821 941.2641 946.9116 948.1492 987.3600 994.4888 998.3624 1056.5331 1064.4295 1097.0291 1105.9614 1111.6912 1126.9903 1154.0590 1164.7518 1170.5289 1192.4374 1217.1879 1240.8270 1256.8580 1264.7176 1272.6028 1315.6631 1347.0519 1363.8889 1369.3063 1385.0371 1400.7216 1430.4716 1436.5031 1451.3430 1460.2704 1465.5102 1477.1029 1477.7764 1492.8594 1506.6551 1533.4564 1541.7353 1562.6313 1576.1791 1610.1674 1633.9946 2947.4135 2954.8643 3015.2273 3019.7648 3043.1538 3100.5842 3110.2770 3113.2190 3116.0221 3148.0853 3166.1668 3170.8594 3192.5325 3194.6290 3559.7947 3.7440 5.1898 6.3462 8.9275 2.3655 4.9911 6.8724 1.7321 6.1458 2.1102 6.4509 1.1683 4.6261 2.7369 3.5797 5.0419 3.8399 9.3048 6.0200 3.8876 3.9559 1.2758 2.7843 4.9819 3.4023 4.2234 4.4487 2.4354 4.4129 4.6574 7.6989 6.8239 7.0523 5.2672 5.3651 3.5276 3.7305 5.6393 9.9267 1.5797 1.3434 1.6348 4.9414 5.9628 3.0745 1.3995 1.3989 1.3401 1.3944 2.8863 1.5387 1.5046 2.0077 1.8889 1.2370 1.3265 1.4788 1.2087 1.9531 2.3056 1.2676 6.7823 2.5804 2.9169 1.4946 1.8774 1.6028 2.5280 3.4248 4.9207 4.8030 3.5256 1.2730 3.4303 2.7241 1.2937 1.0400 2.8193 1.0557 1.1113 1.1379 2.9541 6.5021 6.0701 7.1429 6.8388 6.3896 1.0368 1.0390 1.1001 1.1023 1.0878 1.0965 1.0946 1.0906 1.0893 1.0874 1.0931 1.0955 1.0937 1.0926 1.0658 0.0005 0.0031 0.0074 0.0171 0.0080 0.0252 0.0462 0.0156 0.0764 0.0295 0.1146 0.0277 0.1409 0.0903 0.1361 0.2429 0.2418 0.6496 0.4679 0.3205 0.3519 0.1286 0.3021 0.6006 0.4417 0.5874 0.7111 0.3937 0.7997 0.8621 1.7581 1.6097 1.6738 1.5211 1.6431 1.1112 1.2319 1.8834 3.3951 0.6045 0.5163 0.6678 2.1258 2.9732 1.6033 0.7305 0.7390 0.7098 0.8009 1.6819 0.9036 0.9895 1.3403 1.3394 0.8914 0.9659 1.1067 0.9485 1.5611 1.8613 1.0619 5.9203 2.3407 2.7149 1.4085 1.7914 1.6347 2.7026 3.7535 5.4360 5.4286 4.0755 1.5348 4.1706 3.3807 1.6254 1.3160 3.6242 1.3584 1.4592 1.5219 4.0928 9.1059 8.7330 10.4552 10.4466 10.0514 5.3067 5.3450 5.8930 5.9221 5.9351 6.2109 6.2387 6.2279 6.2316 6.3491 6.4562 6.4894 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