Gaussian 09 GINC-KIMIK2079 CBGUSER 000259545 EM64L-G09RevD.01 20-Feb-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 256.17539999999985 0 1 AuxInfo=1/0/N:19,20,18,12,13,14,15,17,10,8,16,9,7,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s3s5;s3;s4s7;s3s4;s1s6s9;s8;s8;s12;s13;s2s14s15;s5s6;s1;s18;s2;s10;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11043.inp" -scrdir="/scratch/" chk=000259545.chk nprocshared=4 mem=3GB #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 000259545 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 12 12 13 13 14 14 15 15 17 18 18 18 19 19 19 20 20 20 11 18 16 20 7 8 10 9 10 7 17 11 17 9 12 13 11 21 14 22 15 23 16 24 16 25 26 19 27 28 29 30 31 32 33 34 1.34 1.4867 1.3741 1.4488 1.3987 1.4353 1.4387 1.4003 1.3362 1.3779 1.3514 1.3637 1.3811 1.447 1.403 1.4134 1.4247 1.0816 1.3972 1.0903 1.3856 1.0951 1.4005 1.0856 1.4137 1.0897 1.1033 1.5116 1.103 1.103 1.0965 1.0999 1.0999 1.0935 1.0986 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 7 7 8 9 7 11 3 3 5 3 3 12 4 4 7 3 3 4 1 1 6 8 8 14 8 8 15 12 12 16 13 13 16 2 2 14 5 5 6 1 1 1 19 19 27 18 18 18 29 29 30 2 2 2 32 32 33 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 8 10 10 10 17 17 5 9 9 12 13 13 7 11 11 4 21 21 6 9 9 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 6 26 26 19 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.5184 117.9765 127.7659 105.9404 126.2875 105.9026 114.1591 118.534 130.1709 105.6555 124.1731 119.3287 119.8473 120.824 110.1179 134.0186 115.8634 112.3816 121.5468 126.0661 120.7645 118.8536 120.3819 119.9208 120.7564 119.3208 119.5876 120.1811 120.2263 118.8266 119.6247 121.5471 119.1612 121.4808 119.3575 125.7507 112.5797 121.6696 126.8855 117.4255 115.6889 102.09 107.8202 107.82 113.9935 113.9974 110.4338 111.2229 111.5044 111.4989 108.0311 108.0292 106.3353 110.3744 101.6219 110.3667 110.9519 112.1287 110.9267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 11 20 20 16 16 16 8 8 10 10 7 7 10 10 7 7 8 8 10 10 9 9 17 17 7 7 17 17 11 11 3 3 5 5 3 3 13 13 3 3 12 12 4 4 7 7 8 8 22 22 8 8 23 23 12 12 24 24 13 13 25 25 1 1 1 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 18 18 18 16 16 20 20 20 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 7 7 17 17 11 11 17 17 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 6 9 19 27 28 14 15 32 33 34 5 9 5 9 12 13 12 13 4 21 4 21 7 11 3 21 3 9 6 26 1 9 5 26 4 11 4 11 14 22 14 22 15 23 15 23 1 6 1 6 16 24 16 24 16 25 16 25 2 15 2 15 2 14 2 14 29 30 31 29 30 31 29 30 31 0.0308 -179.9936 179.989 -59.6352 59.6088 0.8082 -179.1817 -62.5081 179.7289 61.9981 -1.5549 178.6966 179.3108 -0.4377 -145.3679 34.6672 33.5994 -146.3655 0.3662 -178.8269 -178.7847 2.0221 -0.1699 179.8757 -0.1191 179.0302 179.6439 -0.6488 0.3071 -179.7775 179.8152 -0.16 0.0864 -179.8302 0.3922 -179.6443 -179.3756 0.588 -178.7434 1.7621 1.2211 -178.2733 179.1076 -1.7027 -0.8567 178.333 -0.1727 179.803 179.8749 -0.1494 -0.7422 179.7118 178.7595 -0.7864 0.0305 179.798 -179.1588 0.6087 179.93 -0.0808 -0.5331 179.456 -179.5708 0.4387 0.6566 -179.3338 179.9318 -59.411 59.2809 63.9611 -175.3817 -56.6899 -64.0959 56.5613 175.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9074 LenP2D= 29273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00546 0.00612 0.01047 0.01355 0.01623 0.01669 0.01710 0.01756 0.01905 0.01966 0.02001 0.02004 0.02030 0.02032 0.02056 0.02083 0.02094 0.02104 0.02109 0.02151 0.02160 0.02486 0.03073 0.04665 0.05457 0.05552 0.05774 0.05838 0.10039 0.10603 0.11072 0.13408 0.13894 0.15604 0.15996 0.15998 0.16000 0.16000 0.16000 0.16005 0.16034 0.16058 0.16196 0.16991 0.21233 0.22046 0.22450 0.23059 0.23420 0.23918 0.24164 0.24986 0.25000 0.25025 0.25091 0.25207 0.25428 0.27057 0.30761 0.31164 0.32392 0.33345 0.33368 0.33376 0.33695 0.33842 0.33950 0.34176 0.34237 0.34397 0.34504 0.34772 0.34860 0.35298 0.35660 0.36335 0.36677 0.39167 0.40265 0.40454 0.40810 0.41562 0.41977 0.44223 0.44685 0.45408 0.46361 0.46920 0.48184 0.49889 0.51078 0.52018 0.53658 0.55118 0.57581 RFO step: Lambda=-3.45082284D-07. 1 2 3 0.00151740 0.00000101 0.00000000 0.00000066 0.00000016 0.00000016 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 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 2.58553 2.82951 2.64685 2.76929 2.65756 2.71717 2.66843 2.65719 2.53502 2.57864 2.57186 2.57500 2.59094 2.70662 2.67079 2.68256 2.68979 2.05432 2.66672 2.06924 2.65210 2.06394 2.67771 2.06640 2.68009 2.06694 2.06658 2.88076 2.08745 2.08731 2.08884 2.08487 2.08484 2.09271 2.07793 2.09260 2.04777 2.05292 2.23870 1.84209 2.20229 1.81518 1.96448 2.07071 2.24410 1.83981 2.19927 2.09023 2.10383 2.08911 1.93718 2.33052 2.01549 1.99045 2.12388 2.16820 2.10202 2.08779 2.09338 2.10442 2.10133 2.07717 2.09187 2.08924 2.10174 2.08688 2.07915 2.11702 2.10270 2.11011 2.07037 2.17708 2.01497 2.09111 2.22303 2.03373 2.02642 1.85079 1.89150 1.89234 1.96945 1.97007 1.88681 1.91472 1.93588 1.93584 1.89317 1.89321 1.88993 1.94255 1.83447 1.94227 1.91426 1.91454 1.91421 -0.00033 -3.14103 3.13155 -1.03267 1.01141 0.00058 -3.13336 -1.06754 -3.13857 1.07379 -0.02306 3.11537 3.13390 -0.01086 -2.65050 0.49755 0.47275 -2.66239 0.00899 -3.09511 -3.11765 0.06143 -0.00454 3.13907 -0.00280 3.10021 3.13218 -0.00564 0.00266 -3.13941 3.14140 -0.00108 0.00052 -3.14059 0.00993 -3.13328 -3.13472 0.00525 -3.10986 0.05663 0.02534 -3.09136 3.12142 -0.04747 -0.01372 3.10058 -0.00446 3.13802 3.13922 -0.00149 -0.01742 -3.14123 3.09962 -0.02419 -0.00560 3.13762 -3.11970 0.02353 -3.13564 -0.00201 -0.01222 3.12141 -3.13533 0.01351 0.00467 -3.12968 3.14045 -1.05161 1.04931 1.07238 -3.11969 -1.01876 -1.07329 1.01783 3.11875 0.00002 0.00009 0.00002 0.00000 -0.00005 -0.00004 0.00005 0.00009 -0.00005 0.00007 -0.00004 0.00008 0.00007 -0.00010 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00005 0.00001 0.00004 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00013 -0.00011 0.00006 0.00002 -0.00008 0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00004 0.00007 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00008 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00004 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00012 0.00000 -0.00002 0.00005 -0.00012 0.00004 0.00011 -0.00012 -0.00007 0.00002 -0.00008 0.00002 0.00005 0.00006 -0.00005 0.00005 0.00002 0.00000 0.00007 0.00002 0.00002 -0.00001 0.00006 -0.00002 0.00008 0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00003 0.00005 0.00005 0.00001 0.00000 0.00001 0.00012 0.00031 -0.00004 -0.00002 0.00006 0.00005 0.00005 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0.00001 0.00008 -0.00005 0.00005 0.00012 -0.00001 -0.00009 -0.00002 -0.00015 0.00000 0.00026 -0.00003 -0.00002 -0.00007 -0.00004 0.00015 0.00012 -0.00009 0.00012 -0.00009 0.00011 0.00011 -0.00023 0.00007 0.00000 -0.00001 -0.00002 -0.00010 -0.00003 -0.00010 0.00001 -0.00002 0.00008 -0.00011 0.00006 0.00000 0.00006 -0.00001 0.00004 0.00006 -0.00008 -0.00007 0.00006 -0.00001 0.00006 -0.00039 -0.00064 0.00031 0.00000 -0.00031 0.00004 0.00002 -0.00017 0.00006 0.00006 -0.00013 0.00018 -0.00008 -0.00011 -0.00001 -0.00016 0.00017 -0.00009 -0.00017 0.00026 -0.00010 0.00011 -0.00001 0.00006 0.00029 -0.00036 -0.00002 -0.00009 0.00011 0.00003 -0.00007 0.00004 0.00015 -0.00009 -0.00006 -0.00014 0.00025 -0.00011 0.00011 0.00015 -0.00026 0.00011 -0.00010 -0.00013 0.00017 0.00010 -0.00016 -0.00042 -0.00002 0.00003 0.00009 0.00008 0.00025 -0.00007 0.00004 -0.00007 0.00017 -0.00021 0.00017 -0.00010 -0.00037 0.00053 0.00073 0.00041 -0.00034 -0.00017 0.00025 0.00006 -0.00013 0.00069 0.00014 0.00005 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2.65737 2.71717 2.66869 2.65720 2.53486 2.57879 2.57169 2.57514 2.59109 2.70645 2.67081 2.68262 2.68980 2.05431 2.66669 2.06923 2.65202 2.06395 2.67775 2.06647 2.68006 2.06700 2.06657 2.88076 2.08743 2.08733 2.08886 2.08485 2.08482 2.09278 2.07792 2.09267 2.04750 2.05258 2.23897 1.84207 2.20205 1.81527 1.96455 2.07055 2.24419 1.83989 2.19909 2.09041 2.10374 2.08902 1.93714 2.33035 2.01569 1.99033 2.12366 2.16853 2.10199 2.08787 2.09333 2.10444 2.10159 2.07689 2.09189 2.08914 2.10183 2.08695 2.07905 2.11704 2.10282 2.11009 2.07027 2.17707 2.01512 2.09097 2.22314 2.03389 2.02615 1.85079 1.89141 1.89219 1.96962 1.97017 1.88675 1.91442 1.93586 1.93585 1.89325 1.89329 1.89008 1.94250 1.83447 1.94224 1.91437 1.91443 1.91431 -0.00032 -3.14150 3.13215 -1.03192 1.01197 0.00037 -3.13350 -1.06733 -3.13846 1.07380 -0.02226 3.11523 3.13396 -0.01174 -2.65326 0.49475 0.47088 -2.66429 0.00916 -3.09464 -3.11822 0.06118 -0.00574 3.13873 -0.00216 3.10052 3.13082 -0.00588 0.00363 -3.14065 3.14136 -0.00064 -0.00058 -3.13950 0.01126 -3.13265 -3.13429 0.00498 -3.10980 0.05677 0.02543 -3.09119 3.12135 -0.04764 -0.01383 3.10037 -0.00472 3.13728 3.13986 -0.00133 -0.01741 -3.14127 3.09956 -0.02430 -0.00557 3.13768 -3.11957 0.02368 -3.13565 -0.00210 -0.01219 3.12137 -3.13532 0.01359 0.00465 -3.12962 3.14058 -1.05159 1.04953 1.07251 -3.11965 -1.01854 -1.07329 1.01773 3.11884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000031 0.007084 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.500841e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 12 12 13 13 14 14 15 15 17 18 18 18 19 19 19 20 20 20 11 18 16 20 7 8 10 9 10 7 17 11 17 9 12 13 11 21 14 22 15 23 16 24 16 25 26 19 27 28 29 30 31 32 33 34 1.3682 1.4973 1.4007 1.4654 1.4063 1.4379 1.4121 1.4061 1.3415 1.3646 1.361 1.3626 1.3711 1.4323 1.4133 1.4196 1.4234 1.0871 1.4112 1.095 1.4034 1.0922 1.417 1.0935 1.4182 1.0938 1.0936 1.5244 1.1046 1.1046 1.1054 1.1033 1.1033 1.1074 1.0996 1.1074 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 11 16 7 7 8 9 7 11 3 3 5 3 3 12 4 4 7 3 3 4 1 1 6 8 8 14 8 8 15 12 12 16 13 13 16 2 2 14 5 5 6 1 1 1 19 19 27 18 18 18 29 29 30 2 2 2 32 32 33 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 8 10 10 10 17 17 5 9 9 12 13 13 7 11 11 4 21 21 6 9 9 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 6 26 26 19 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.3284 117.6235 128.2678 105.5438 126.1821 104.0024 112.5565 118.6428 128.5776 105.4134 126.0088 119.7615 120.5405 119.6969 110.9921 133.5287 115.4792 114.0443 121.6892 124.2286 120.4366 119.6217 119.9416 120.5744 120.3976 119.013 119.8556 119.7049 120.4209 119.5693 119.1265 121.2962 120.476 120.9006 118.6233 124.7374 115.4492 119.8119 127.3704 116.5244 116.1053 106.0424 108.3751 108.4232 112.8411 112.8764 108.106 109.7051 110.9177 110.9154 108.4707 108.4727 108.285 111.2999 105.1074 111.2839 109.6791 109.6951 109.6759 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 18 18 11 11 11 20 20 16 16 16 8 8 10 10 7 7 10 10 7 7 8 8 10 10 9 9 17 17 7 7 17 17 11 11 3 3 5 5 3 3 13 13 3 3 12 12 4 4 7 7 8 8 22 22 8 8 23 23 12 12 24 24 13 13 25 25 1 1 1 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 11 11 18 18 18 16 16 20 20 20 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 7 7 17 17 11 11 17 17 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 9 19 27 28 14 15 32 33 34 5 9 5 9 12 13 12 13 4 21 4 21 7 11 3 21 3 9 6 26 1 9 5 26 4 11 4 11 14 22 14 22 15 23 15 23 1 6 1 6 16 24 16 24 16 25 16 25 2 15 2 15 2 14 2 14 29 30 31 29 30 31 29 30 -0.0188 -179.9679 179.4248 -59.1678 57.9494 0.033 -179.5285 -61.1656 -179.8269 61.5238 -1.3212 178.4974 179.5593 -0.6221 -151.8627 28.5072 27.0864 -152.5437 0.5153 -177.3369 -178.6283 3.5196 -0.2599 179.8555 -0.1604 177.6291 179.4608 -0.323 0.1524 -179.8749 179.9891 -0.0618 0.03 -179.9428 0.5689 -179.5237 -179.6064 0.3009 -178.1816 3.2449 1.4517 -177.1219 178.8443 -2.7198 -0.7861 177.6499 -0.2555 179.7951 179.8638 -0.0856 -0.9981 -179.9793 177.595 -1.3862 -0.3209 179.7726 -178.7455 1.348 -179.6587 -0.115 -0.7002 178.8435 -179.641 0.7743 0.2676 -179.3172 179.9346 -60.253 60.1211 61.4426 -178.7449 -58.3708 -61.4951 58.3174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.17539999999985 AuxInfo=1/0/N:19,20,18,12,13,14,15,17,10,8,16,9,7,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s3s5;s3;s4s7;s3s4;s1s6s9;s8;s8;s12;s13;s2s14s15;s5s6;s1;s18;s2;s10;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.145422 0.000000 4.647805 5.574834 0.000000 3.048899 7.776634 2.306353 0.000000 4.185982 6.587393 2.518232 3.651066 0.000000 2.350458 8.993733 4.124004 3.781484 2.444175 0.000000 3.665062 6.513088 1.398718 2.334221 1.377898 2.748496 0.000000 6.053101 4.140168 1.435347 3.680561 3.167813 5.255676 2.544749 0.000000 2.380669 7.786768 2.267745 1.400291 2.496473 2.419646 1.447030 3.675551 0.000000 4.297262 6.543322 1.438723 1.336173 3.623821 4.540083 2.265321 2.564081 2.184379 0.000000 1.339951 8.946548 3.590707 2.600581 2.846035 1.363735 2.433547 4.929265 1.424664 3.596059 0.000000 6.989561 3.707993 2.449761 4.323862 4.442443 6.431264 3.717507 1.402979 4.642848 3.053349 5.974887 0.000000 6.704757 3.604224 2.465169 4.725814 3.141038 5.488052 3.077019 1.413351 4.419233 3.762516 5.468246 2.449081 0.000000 8.334420 2.469432 3.730860 5.707135 5.419872 7.599982 4.918437 2.424094 5.970193 4.422395 7.265990 1.397239 2.824250 0.000000 8.083812 2.319164 3.729397 6.007670 4.398955 6.804271 4.439370 2.418994 5.785087 4.930645 6.841181 2.816469 1.385649 2.457406 0.000000 8.799288 1.374094 4.207608 6.406431 5.385848 7.745438 5.191123 2.772365 6.432342 5.182374 7.622198 2.408432 2.414057 1.400464 1.413721 0.000000 3.595789 7.900161 3.650413 4.119341 1.351368 1.381076 2.291063 4.488631 2.744033 4.484598 2.359341 5.738390 4.463886 6.757037 5.697079 6.724615 0.000000 1.486655 11.358188 5.981886 4.532515 5.046399 2.728345 4.848150 7.343235 3.735416 5.759672 2.417933 8.346143 7.856056 9.661342 9.227074 10.038689 4.109317 0.000000 2.331655 12.476296 6.958732 5.137814 6.395092 4.189377 5.992350 8.374801 4.699459 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0.000000 10.265257 0.000000 4.670741 5.664168 0.000000 3.072768 7.859664 2.310221 0.000000 4.220760 6.671761 2.496608 3.652127 0.000000 2.370161 9.082673 4.106459 3.778590 2.448924 0.000000 3.679351 6.622547 1.406322 2.339141 1.364560 2.721947 0.000000 6.079860 4.226728 1.437866 3.684091 3.148465 5.243144 2.559283 0.000000 2.413117 7.871876 2.258289 1.406125 2.492290 2.412236 1.432282 3.669672 0.000000 4.316075 6.602443 1.412072 1.341477 3.582973 4.509940 2.244102 2.541393 2.165542 0.000000 1.368203 9.037364 3.580723 2.600009 2.852592 1.362633 2.414836 4.923931 1.423376 3.577055 0.000000 7.038614 3.759440 2.466259 4.323189 4.472907 6.462506 3.765123 1.413321 4.658232 3.025450 5.999771 0.000000 6.741948 3.685828 2.481325 4.759294 3.091144 5.462193 3.086012 1.419552 4.424992 3.771456 5.466181 2.449587 0.000000 8.398317 2.496298 3.762843 5.723404 5.462558 7.644839 4.978904 2.453127 5.999690 4.415912 7.304949 1.411167 2.834611 0.000000 8.140360 2.383370 3.761002 6.050950 4.386824 6.806390 4.473703 2.443010 5.809091 4.948930 6.861304 2.818449 1.403433 2.453049 0.000000 8.885380 1.400652 4.267074 6.462792 5.427646 7.794131 5.265464 2.829433 6.485014 5.215980 7.677307 2.443920 2.449494 1.416984 1.418243 0.000000 3.610889 7.996054 3.631693 4.112877 1.360971 1.371064 2.266943 4.477260 2.730449 4.445464 2.351102 5.778033 4.427010 6.811248 5.694737 6.776501 0.000000 1.497312 11.478807 6.004923 4.565505 5.078667 2.750285 4.858841 7.369297 3.768972 5.783070 2.448455 8.403874 7.882681 9.732944 9.275084 10.123726 4.121059 0.000000 2.414002 12.678925 7.074558 5.278613 6.481678 4.243217 6.081302 8.490635 4.821452 6.595172 3.697434 9.409987 9.139272 10.785294 10.539479 11.299061 5.612087 1.524434 0.000000 11.197877 1.465444 6.543452 8.596084 7.842973 10.200485 7.640658 5.135026 8.790146 7.285676 10.034536 4.300887 4.899915 2.890645 3.726255 2.452090 9.185881 12.479002 13.602196 0.000000 5.221991 6.466622 2.188268 2.149872 4.581138 5.591277 3.280989 2.842479 3.221575 1.087102 4.610757 2.840322 4.168326 4.145909 5.142340 5.139857 5.514948 6.712579 7.393139 6.963847 0.000000 6.886463 4.653471 2.698980 4.015499 4.957116 6.654987 4.027877 2.182347 4.623199 2.752920 6.002992 1.094996 3.445471 2.165478 3.912861 3.430977 6.166079 8.306953 9.176175 4.950161 2.310775 0.000000 6.322588 4.554160 2.707455 4.796324 2.438275 4.794000 2.804959 2.178206 4.180513 4.056995 5.002208 3.437325 1.092192 3.926547 2.171356 3.441310 3.667722 7.330081 8.662523 5.861895 4.662671 4.346592 0.000000 9.178163 2.791575 4.630158 6.384843 6.469182 8.577840 5.903022 3.435938 6.815051 5.068722 8.154980 2.165479 3.927912 1.093494 3.452988 2.193935 7.802523 10.550014 11.529120 2.592104 4.613405 2.474604 5.019714 0.000000 8.794960 2.562272 4.655168 6.931334 4.837271 7.256184 5.169724 3.441817 6.550855 5.904294 7.478380 3.912002 2.177755 3.434958 1.093778 2.166565 6.046925 9.831455 11.158934 4.024603 6.161401 5.006218 2.518271 4.347886 0.000000 4.464480 8.335089 4.557584 5.205645 2.092245 2.096488 3.262153 5.208303 3.823602 5.486012 3.319715 6.524978 4.908093 7.427495 6.040509 7.219266 1.093585 4.691318 6.215093 9.594082 6.540562 7.011978 4.034200 8.445040 6.215960 0.000000 2.122483 11.528047 6.209885 4.991708 5.034729 2.685950 4.991650 7.518295 4.065710 6.128863 2.718316 8.665838 7.862535 9.945969 9.243345 10.204817 3.976254 1.104629 2.202596 12.614033 7.090470 8.688514 7.191058 10.829154 9.702389 4.408527 0.000000 2.123052 11.511354 6.198992 4.992484 5.021173 2.669462 4.981237 7.498152 4.060239 6.125550 2.710529 8.527197 7.965593 9.821612 9.325113 10.180588 3.959699 1.104559 2.202976 12.516383 7.098418 8.452989 7.404498 10.638571 9.854694 4.389894 1.788471 0.000000 3.389536 13.605245 8.055522 6.349409 7.240915 4.876801 6.984062 9.452867 5.797518 7.652596 4.570561 10.417638 10.024369 11.778447 11.421275 12.238190 6.238197 2.163806 1.105364 14.568338 8.476632 10.218226 9.480444 12.546095 11.987151 6.693119 2.552718 2.553532 0.000000 2.664562 12.738447 7.118931 5.205797 6.757335 4.666015 6.236428 8.537108 4.924318 6.524678 3.962926 9.328258 9.316642 10.721417 10.700636 11.348381 5.997996 2.177619 1.103265 13.572073 7.252013 8.983196 8.948083 11.389447 11.394544 6.671131 3.115298 2.551047 1.792137 0.000000 2.663409 12.752497 7.127401 5.204010 6.766623 4.674916 6.243830 8.553780 4.927890 6.526721 3.967500 9.454085 9.227721 10.834375 10.628476 11.369084 6.008314 2.177579 1.103250 13.661103 7.243138 9.204070 8.771390 11.566564 11.262147 6.682904 2.550840 3.115492 1.792147 1.788329 0.000000 11.193422 2.133752 6.533430 8.436926 8.109339 10.392772 7.743737 5.186159 8.787437 7.099676 10.098929 4.225958 5.131873 2.875640 4.097626 2.775888 9.469261 12.535619 13.580446 1.107415 6.636128 4.749846 6.136808 2.388454 4.526668 9.973243 12.682402 12.660352 14.582303 13.539051 13.558572 0.000000 12.183932 2.048558 7.539028 9.638537 8.683170 11.082692 8.581353 6.112562 9.778234 8.335120 10.989701 5.366469 5.718936 3.962374 4.431625 3.326996 10.008521 13.434888 14.594338 1.099596 8.034731 6.046260 6.602645 3.685967 4.489087 10.338489 13.528721 13.455698 15.543673 14.592669 14.658961 1.804331 0.000000 11.125842 2.133510 6.547978 8.537789 7.867505 10.173281 7.637752 5.192118 8.749129 7.250019 9.986468 4.227813 5.132802 2.880770 4.094319 2.778148 9.190778 12.405125 13.506403 1.107357 6.929091 4.737561 6.129005 2.386719 4.517706 9.614974 12.625822 12.373281 14.472012 13.397244 13.629749 1.810849 1.804248 0.000000 1.3361133 0.1277775 0.1178733 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= 212 212 214 214 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9048 LenP2D= 29139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.72D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -909.887405592218 -909.913925633012 -0.026520040793 -910.079349195719 -0.165423562707 -910.077298930534 0.002050265185 -910.142046613261 -0.064747682727 -910.146263505789 -0.004216892528 -910.146737321537 -0.000473815748 -910.146800913678 -0.000063592141 -910.146809791116 -0.000008877438 -910.146785336289 0.000024454827 -910.146785491884 -0.000000155595 -910.146785591833 -0.000000099948 -910.146785688990 -0.000000097157 -910.146785696890 -0.000000007900 -910.146785697357 -0.000000000467 -910.146785697443 -0.000000000086 -910.146785697449 -0.000000000006 -910.146785697 17 9.063389873311e+02 -4.975009038095e+03 1.731882934527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21904573e+00 4.40984254e-01 -2.56373470e-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 28 29 30 31 32 33 34 8 8 7 7 7 7 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 0.007749951 0.008073567 0.001005612 -0.009212981 -0.006162982 0.001726438 0.003398503 0.008749368 0.001302902 0.005780363 0.008126170 0.000993422 -0.012472810 0.007869260 0.001161773 -0.003868862 -0.002854317 -0.000270885 0.018104876 -0.005515857 0.000177637 0.010697733 0.001444685 0.000001115 -0.016454646 -0.006085123 -0.000603626 -0.000635596 -0.023068899 -0.004777566 -0.020005797 -0.007378445 -0.000602919 0.005536027 0.003810622 -0.000084303 0.011844008 -0.004959581 0.003976785 -0.004736540 0.003770007 -0.001531647 -0.000592123 0.000968412 -0.001307583 0.001770870 -0.011978306 0.006068466 0.009209710 0.001834051 -0.000083265 -0.001777119 0.005779587 0.000912087 0.009827811 0.004149811 0.000414015 -0.006417467 -0.011873594 0.004902210 -0.001754167 0.003159557 0.001332992 0.002109748 0.001934821 -0.001639145 0.000056935 0.002031881 -0.001238681 -0.003483924 0.003431165 -0.002120634 -0.002018284 -0.001228011 0.000548649 -0.001156414 0.006290327 0.000970900 0.002163564 -0.002170855 -0.001796972 0.002239273 -0.002607104 0.000990231 0.005281506 -0.002912890 -0.000555067 -0.001275575 -0.000206516 -0.003476688 -0.001141706 -0.001239289 0.003284310 -0.002320418 0.008854640 0.001444162 -0.005192797 0.005690568 -0.003210294 -0.001253651 0.004273269 -0.007914432 0.023068899 0.006111539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.153484310114 -910.153680566606 -0.000196256491 -910.153676763473 0.000003803133 -910.153682248078 -0.000005484605 -910.153663347927 0.000018900150 -910.153662884738 0.000000463189 -910.153663640366 -0.000000755628 -910.153663698019 -0.000000057653 -910.153663742301 -0.000000044281 -910.153663742945 -0.000000000645 -910.153663743006 -0.000000000061 -910.153663743011 -0.000000000005 -910.153663743 12 9.059837193418e+02 -4.959734231389e+03 1.724408496551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 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 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0.83624 0.96301 0.75987 0.20467 0.14995 0.20836 1.17445 0.81418 0.75227 0.60206 0.71437 0.87834 0.97861 0.02426 0.08723 0.19647 1.17421 0.81435 0.72569 0.68625 0.88569 0.89842 0.93738 0.15345 0.16555 0.23489 1.17435 0.81432 0.74842 0.68870 0.83814 0.85763 0.93965 0.15477 0.14675 0.17470 0.51259 0.21658 0.51522 0.24555 0.50816 0.19937 0.51504 0.23987 0.51062 0.23341 0.51526 0.23753 0.51309 0.25829 0.51297 0.25787 0.50728 0.28452 0.50838 0.25860 0.50838 0.25834 0.51162 0.26613 0.51264 0.23849 0.51154 0.26569 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 O O N N N N 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 -0.227190 -0.260778 -0.257765 -0.023652 -0.037719 -0.068749 0.096911 0.450572 -0.102255 -0.242460 0.172313 -0.374745 -0.321303 -0.353852 -0.356738 0.329768 -0.363769 -0.222241 -0.675861 -0.537431 0.270828 0.239234 0.292470 0.245083 0.255966 0.247209 0.228613 0.229161 0.208192 0.233013 0.233281 0.222248 0.248876 0.222770 0.00000 -1.13020711e+00 3.89195473e-01 -2.47774035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8727 0.9892 -0.6298 3.1028 -82.0817 -116.7360 -117.8228 -16.9125 3.6712 -3.5595 23.4651 -11.1892 -12.2760 -16.9125 3.6712 -3.5595 -59.6982 -9.6826 1.6630 -36.1007 40.0455 -34.8285 3.0013 -0.5163 1.0914 6.8523 -7938.8263 -1006.8905 -194.8794 -339.7767 166.3748 -16.7277 0.4122 -17.2834 11.2478 -1945.8076 -1751.4179 -211.0708 -37.6181 -16.4695 13.3667 0 -910.1536637 7.131E-9 6.215E-5 17.4457549,-8.3188718,-9.126883,-12.5740579,2.729484,-2.6463685 C01 [X(C14H14N4O2)] -1.1302071 0.3891955 -0.247774 @ -0.000056516 0.000126837 0.000007933 -0.000046486 -0.000064997 0.000023131 0.000006074 -0.000182011 -0.000081859 -0.000058687 0.000037900 0.000089393 0.000039631 -0.000084881 0.000039666 0.000103496 -0.000078895 0.000054400 0.000055925 0.000184843 0.000149531 0.000030477 0.000072568 0.000009099 -0.000073308 -0.000179280 -0.000105774 0.000093537 0.000131146 -0.000012185 -0.000003128 0.000067216 -0.000030224 -0.000031196 -0.000008237 0.000012236 -0.000051066 -0.000022810 0.000004056 0.000061417 0.000014792 -0.000003834 0.000045305 0.000100614 -0.000039212 0.000003088 -0.000047516 0.000019617 -0.000163823 0.000019150 -0.000155518 0.000120611 -0.000089781 0.000010910 -0.000017206 0.000142387 0.000014013 -0.000019468 -0.000018117 0.000001293 -0.000048317 -0.000027459 -0.000003824 -0.000023859 0.000003816 -0.000014903 0.000008726 -0.000000740 -0.000004669 0.000001449 0.000025417 -0.000005174 -0.000011298 -0.000021021 0.000008426 0.000034944 -0.000006432 0.000047003 -0.000020570 -0.000014925 -0.000009375 -0.000016276 -0.000016193 -0.000004049 -0.000013024 -0.000053987 -0.000004860 -0.000004143 -0.000030532 0.000000439 -0.000000271 -0.000028256 -0.000003579 0.000017562 0.000033276 0.000002232 0.000019448 -0.000009891 0.000005243 0.000016950 0.000025997 -0.000019582 256.17539999999985 AuxInfo=1/0/N:19,20,18,12,13,14,15,17,10,8,16,9,7,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s3s5;s3;s4s7;s3s4;s1s6s9;s8;s8;s12;s13;s2s14s15;s5s6;s1;s18;s2;s10;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000259545 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 0 1 AuxInfo=1/0/N:19,20,18,12,13,14,15,17,10,8,16,9,7,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s3s5;s3;s4s7;s3s4;s1s6s9;s8;s8;s12;s13;s2s14s15;s5s6;s1;s18;s2;s10;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11619.inp" -scrdir="/scratch/" chk=000259545-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 000259545 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 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| 0.000200 0.000065 0.017755 0.005673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.197896e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.1883509374 228 536 228 71 71 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 34 34 34 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 0 256.17539999999985 AuxInfo=1/0/N:19,20,18,12,13,14,15,17,10,8,16,9,7,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s3s5;s3;s4s7;s3s4;s1s6s9;s8;s8;s12;s13;s2s14s15;s5s6;s1;s18;s2;s10;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.265257 0.000000 4.670741 5.664168 0.000000 3.072768 7.859664 2.310221 0.000000 4.220759 6.671762 2.496608 3.652126 0.000000 2.370160 9.082673 4.106459 3.778589 2.448924 0.000000 3.679352 6.622547 1.406321 2.339141 1.364559 2.721948 0.000000 6.079860 4.226728 1.437866 3.684091 3.148465 5.243144 2.559282 0.000000 2.413118 7.871876 2.258289 1.406125 2.492290 2.412237 1.432282 3.669671 0.000000 4.316075 6.602442 1.412072 1.341478 3.582972 4.509940 2.244102 2.541393 2.165542 0.000000 1.368203 9.037364 3.580724 2.600009 2.852592 1.362633 2.414837 4.923931 1.423376 3.577055 0.000000 7.038614 3.759440 2.466259 4.323189 4.472907 6.462506 3.765123 1.413321 4.658232 3.025449 5.999771 0.000000 6.741948 3.685828 2.481324 4.759294 3.091144 5.462193 3.086011 1.419552 4.424992 3.771456 5.466181 2.449587 0.000000 8.398317 2.496298 3.762843 5.723404 5.462558 7.644839 4.978903 2.453127 5.999689 4.415911 7.304949 1.411166 2.834612 0.000000 8.140361 2.383370 3.761002 6.050950 4.386825 6.806390 4.473704 2.443010 5.809091 4.948930 6.861304 2.818449 1.403434 2.453049 0.000000 8.885380 1.400653 4.267073 6.462792 5.427646 7.794131 5.265463 2.829432 6.485014 5.215979 7.677307 2.443920 2.449494 1.416984 1.418243 0.000000 3.610889 7.996054 3.631693 4.112876 1.360971 1.371065 2.266944 4.477260 2.730449 4.445464 2.351102 5.778033 4.427010 6.811247 5.694737 6.776501 0.000000 1.497312 11.478807 6.004924 4.565504 5.078667 2.750285 4.858842 7.369297 3.768972 5.783070 2.448455 8.403873 7.882681 9.732944 9.275085 10.123726 4.121059 0.000000 2.414001 12.678924 7.074558 5.278612 6.481677 4.243216 6.081302 8.490635 4.821452 6.595172 3.697433 9.409987 9.139272 10.785293 10.539479 11.299060 5.612086 1.524433 0.000000 11.197877 1.465444 6.543452 8.596084 7.842973 10.200486 7.640658 5.135026 8.790145 7.285675 10.034536 4.300887 4.899916 2.890646 3.726255 2.452090 9.185881 12.479002 13.602195 0.000000 5.221991 6.466622 2.188268 2.149873 4.581138 5.591277 3.280989 2.842480 3.221574 1.087102 4.610757 2.840322 4.168326 4.145909 5.142341 5.139858 5.514949 6.712579 7.393138 6.963848 0.000000 6.886463 4.653471 2.698980 4.015499 4.957116 6.654986 4.027876 2.182346 4.623199 2.752919 6.002992 1.094996 3.445471 2.165478 3.912862 3.430977 6.166078 8.306953 9.176174 4.950161 2.310775 0.000000 6.322589 4.554160 2.707454 4.796324 2.438275 4.794001 2.804958 2.178205 4.180513 4.056995 5.002209 3.437325 1.092191 3.926547 2.171356 3.441310 3.667722 7.330081 8.662523 5.861895 4.662671 4.346592 0.000000 9.178163 2.791574 4.630158 6.384844 6.469182 8.577840 5.903022 3.435938 6.815050 5.068722 8.154980 2.165479 3.927913 1.093494 3.452988 2.193935 7.802523 10.550015 11.529120 2.592103 4.613406 2.474604 5.019713 0.000000 8.794961 2.562272 4.655168 6.931335 4.837271 7.256185 5.169724 3.441817 6.550856 5.904294 7.478381 3.912002 2.177756 3.434958 1.093777 2.166565 6.046925 9.831456 11.158934 4.024603 6.161402 5.006218 2.518271 4.347886 0.000000 4.464481 8.335089 4.557584 5.205645 2.092245 2.096489 3.262154 5.208303 3.823602 5.486012 3.319716 6.524978 4.908093 7.427495 6.040509 7.219265 1.093585 4.691318 6.215092 9.594082 6.540562 7.011977 4.034200 8.445040 6.215961 0.000000 2.122484 11.528047 6.209885 4.991708 5.034729 2.685949 4.991650 7.518296 4.065711 6.128864 2.718316 8.665838 7.862535 9.945969 9.243345 10.204817 3.976254 1.104630 2.202596 12.614033 7.090470 8.688514 7.191058 10.829154 9.702389 4.408527 0.000000 2.123052 11.511354 6.198992 4.992483 5.021173 2.669461 4.981237 7.498152 4.060240 6.125550 2.710528 8.527196 7.965592 9.821611 9.325113 10.180587 3.959698 1.104559 2.202977 12.516382 7.098418 8.452989 7.404497 10.638571 9.854694 4.389894 1.788471 0.000000 3.389536 13.605245 8.055522 6.349409 7.240914 4.876800 6.984062 9.452867 5.797519 7.652597 4.570561 10.417638 10.024369 11.778446 11.421276 12.238190 6.238198 2.163806 1.105365 14.568338 8.476633 10.218226 9.480445 12.546096 11.987152 6.693120 2.552719 2.553532 0.000000 2.664562 12.738448 7.118931 5.205797 6.757334 4.666014 6.236428 8.537109 4.924319 6.524679 3.962925 9.328258 9.316642 10.721417 10.700636 11.348381 5.997996 2.177619 1.103266 13.572073 7.252013 8.983196 8.948083 11.389447 11.394545 6.671131 3.115298 2.551048 1.792137 0.000000 2.663409 12.752497 7.127401 5.204009 6.766622 4.674915 6.243830 8.553780 4.927891 6.526721 3.967499 9.454085 9.227720 10.834374 10.628476 11.369083 6.008313 2.177578 1.103251 13.661103 7.243138 9.204069 8.771389 11.566565 11.262148 6.682904 2.550840 3.115492 1.792148 1.788329 0.000000 11.193421 2.133752 6.533430 8.436926 8.109339 10.392773 7.743736 5.186158 8.787436 7.099675 10.098929 4.225958 5.131873 2.875640 4.097626 2.775889 9.469261 12.535619 13.580445 1.107416 6.636127 4.749846 6.136807 2.388453 4.526668 9.973243 12.682402 12.660352 14.582303 13.539051 13.558571 0.000000 12.183933 2.048558 7.539027 9.638538 8.683170 11.082692 8.581352 6.112562 9.778234 8.335120 10.989701 5.366469 5.718936 3.962374 4.431625 3.326996 10.008521 13.434888 14.594338 1.099596 8.034731 6.046260 6.602644 3.685967 4.489087 10.338489 13.528721 13.455697 15.543673 14.592669 14.658961 1.804331 0.000000 11.125843 2.133510 6.547978 8.537790 7.867505 10.173282 7.637752 5.192118 8.749129 7.250019 9.986469 4.227813 5.132803 2.880770 4.094319 2.778148 9.190779 12.405125 13.506403 1.107357 6.929092 4.737561 6.129005 2.386719 4.517706 9.614975 12.625823 12.373281 14.472013 13.397245 13.629750 1.810850 1.804248 0.000000 C14H14N4O2 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 0 256.17539999999985 AuxInfo=1/0/N:19,20,18,12,13,14,15,17,10,8,16,9,7,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s3s5;s3;s4s7;s3s4;s1s6s9;s8;s8;s12;s13;s2s14s15;s5s6;s1;s18;s2;s10;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3361134 0.1277775 0.1178733 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= 11026 NPrTT= 57078 LenC2= 9048 LenP2D= 29139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.72D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 214 214 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -909.903048701348 -909.925873063738 -0.022824362390 -910.091870514082 -0.165997450344 -910.089581897284 0.002288616798 -910.148837278209 -0.059255380925 -910.153172836940 -0.004335558730 -910.153623146429 -0.000450309489 -910.153677375746 -0.000054229317 -910.153685717577 -0.000008341831 -910.153661003755 0.000024713822 -910.153661139502 -0.000000135747 -910.153661239599 -0.000000100097 -910.153661326480 -0.000000086881 -910.153661335197 -0.000000008717 -910.153661335596 -0.000000000399 -910.153661335695 -0.000000000099 -910.153661335718 -0.000000000023 -910.153661336 17 9.059837309797e+02 -4.959734227451e+03 1.724408484198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789333. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 6.91D+02 1.25D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.66D+02 3.53D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.10D+00 9.02D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 7.09D-04 3.01D-03. 79 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.38D-07 3.47D-05. 16 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.42D-11 3.07D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.16D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.624 5.550 177.460 -1.509 -3.634 92.324 549.131 -2.871 394.808 -2.627 -11.851 150.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2179S 2018-02-20T23:52:46.000+01:00 -18.80387 -18.80296 -14.08115 -14.01309 -14.00834 -14.00667 -10.01124 -9.98487 -9.97655 -9.97457 -9.96994 -9.96373 -9.95986 -9.95305 -9.94722 -9.92719 -9.92244 -9.91769 -9.91508 -9.89059 -0.99155 -0.97902 -0.96276 -0.90200 -0.84767 -0.81606 -0.78305 -0.72258 -0.70467 -0.69450 -0.68895 -0.65044 -0.61478 -0.60306 -0.58901 -0.56783 -0.55794 -0.52990 -0.51602 -0.49305 -0.48687 -0.47029 -0.44709 -0.43756 -0.43216 -0.42440 -0.42227 -0.41762 -0.40901 -0.39971 -0.38888 -0.38192 -0.37242 -0.36994 -0.35259 -0.34844 -0.34449 -0.33544 -0.32846 -0.31235 -0.29834 -0.29780 -0.29089 -0.26377 -0.26349 -0.25253 -0.24178 -0.23512 -0.21515 -0.20915 -0.19701 -0.07521 -0.05715 -0.05245 -0.03441 -0.00257 0.03467 0.05212 0.07491 0.08119 0.08774 0.09151 0.09566 0.09652 0.11124 0.11957 0.12742 0.13360 0.14024 0.15091 0.15504 0.15987 0.16092 0.16358 0.16792 0.17407 0.18187 0.18963 0.19341 0.19491 0.20264 0.20779 0.21050 0.22002 0.22365 0.23318 0.24093 0.25354 0.25769 0.26297 0.27426 0.27645 0.28036 0.28277 0.28800 0.28885 0.29144 0.29504 0.29799 0.30294 0.31631 0.32541 0.33107 0.33744 0.34154 0.34421 0.35379 0.35855 0.37315 0.37680 0.38387 0.39009 0.39201 0.39780 0.40473 0.41163 0.42214 0.43019 0.43562 0.44208 0.45167 0.46121 0.46922 0.47936 0.48541 0.49892 0.51109 0.51775 0.55475 0.56686 0.57472 0.57677 0.59441 0.60840 0.61290 0.62421 0.63669 0.64070 0.66015 0.68565 0.70328 0.71507 0.72831 0.74986 0.77317 0.77557 0.79842 0.81339 0.82281 0.82940 0.84617 0.85134 0.85810 0.87976 0.90660 0.91265 0.91840 0.93886 0.94692 0.97319 0.99513 0.99824 1.01834 1.03672 1.03988 1.05251 1.06798 1.07347 1.08322 1.08885 1.09135 1.09583 1.12281 1.15830 1.18406 1.21003 1.22158 1.24710 1.28479 1.29065 1.33151 1.39571 1.42295 1.44135 1.47864 1.50111 1.77650 1.78983 22.26758 22.36079 22.45719 22.49103 22.50310 22.50363 22.52769 22.56209 22.57318 22.61367 22.62722 22.70291 22.71267 22.76566 31.47985 31.51314 31.52409 31.55241 41.54723 41.55010 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 O O N N N N 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 -0.227193 -0.260778 -0.257800 -0.023668 -0.037676 -0.068724 0.096854 0.450585 -0.102244 -0.242427 0.172292 -0.374740 -0.321308 -0.353854 -0.356730 0.329759 -0.363764 -0.222222 -0.675861 -0.537426 0.270821 0.239226 0.292486 0.245082 0.255964 0.247208 0.228610 0.229158 0.208189 0.233011 0.233279 0.222246 0.248875 0.222768 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 O O N N N N C C C C C C C C C C C C C C -0.227193 -0.260778 -0.257800 -0.023668 -0.037676 -0.068724 0.096854 0.450585 -0.102244 0.028394 0.172292 -0.135514 -0.028822 -0.108772 -0.100766 0.329759 -0.116556 0.235546 -0.001382 0.156462 0.00000 -1.13381295e+00 -3.88948146e-01 2.30908074e-01 3.34623823e+02 5.55018486e+00 1.77460264e+02 -1.50934760e+00 -3.63365348e+00 9.23242781e+01 -4.8256 -0.0005 -0.0005 0.0005 1.6947 8.8466 24.6480 33.0592 57.1462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6254 33.0552 57.0952 67.0588 87.4868 105.9748 126.3897 148.9538 182.3897 195.4670 227.6002 239.7863 257.1386 260.6618 294.1543 316.4206 329.9895 367.7902 394.3991 414.1201 478.3469 514.9379 519.2827 557.6005 565.2075 619.0916 637.6850 650.1057 657.3207 662.3000 720.8566 727.4972 774.4911 785.7618 800.9141 802.4636 814.7342 822.3102 834.9014 858.3551 921.5113 928.8576 938.0944 961.9732 986.8200 1001.3515 1014.7231 1063.6181 1100.9125 1112.0462 1114.7014 1133.2016 1135.4218 1153.9840 1161.9078 1185.8824 1234.9125 1236.7312 1246.1642 1274.9155 1284.1863 1310.2868 1313.9808 1315.0573 1352.9085 1371.6906 1383.8310 1400.9609 1409.8993 1431.8980 1436.3668 1449.4160 1461.8635 1467.8903 1470.8918 1472.8482 1486.0531 1507.6297 1517.3325 1565.4278 1586.7513 1628.2994 2961.3622 2997.0556 3013.6642 3050.0225 3073.3139 3093.9379 3109.9679 3128.4125 3144.4590 3165.5335 3168.5700 3169.7500 3188.4856 3240.5183 4.1575 4.0785 4.4492 3.1861 2.7545 2.9229 4.4138 4.4288 4.2777 4.9006 1.6198 1.3106 3.9322 2.6752 5.5412 4.1367 4.3555 5.2336 6.1428 3.0383 4.0575 3.9230 3.9774 5.9271 3.8499 6.6703 5.3246 7.1514 8.1460 7.3220 4.0751 5.8638 6.0942 5.2332 1.1007 1.3184 4.6547 1.6600 1.6112 7.4779 1.4388 1.3740 7.9931 1.3574 8.4623 2.7980 2.1983 4.4838 2.7334 1.2640 1.5705 1.4458 4.1516 1.9085 1.7707 1.2833 2.7846 2.1225 1.1412 5.6601 3.0755 2.5547 5.2253 1.5989 1.4727 7.0374 6.0572 1.2802 1.9013 2.8595 1.3411 3.8045 1.0398 1.0510 1.0833 1.0772 1.0860 2.7781 6.7808 9.9648 7.6503 6.3252 1.0330 1.0359 1.0581 1.1040 1.1065 1.0985 1.1027 1.0994 1.0885 1.0897 1.0922 1.0952 1.0967 1.0979 0.0015 0.0026 0.0085 0.0084 0.0124 0.0193 0.0415 0.0579 0.0838 0.1103 0.0494 0.0444 0.1532 0.1071 0.2825 0.2440 0.2794 0.4171 0.5630 0.3070 0.5470 0.6129 0.6319 1.0858 0.7246 1.5063 1.2757 1.7808 2.0737 1.8923 1.2476 1.8285 2.1538 1.9037 0.4160 0.5002 1.8204 0.6613 0.6617 3.2461 0.7199 0.6985 4.1444 0.7401 4.8553 1.6530 1.3336 2.9886 1.9519 0.9209 1.1498 1.0939 3.1534 1.4974 1.4084 1.0633 2.5020 1.9127 1.0441 5.4205 2.9883 2.5842 5.3155 1.6292 1.5882 7.8014 6.8342 1.4804 2.2268 3.4543 1.6302 4.7090 1.3093 1.3343 1.3809 1.3768 1.4130 3.7204 9.1980 14.3875 11.3487 9.8807 5.3373 5.4825 5.6622 6.0512 6.1578 6.1955 6.2837 6.3392 6.3413 6.4338 6.4610 6.4831 6.5690 6.7925 1.5429 0.3146 0.6138 0.4115 0.1678 9.7168 3.6427 0.1792 3.9036 1.1624 0.3615 0.5474 2.7343 2.6168 0.9003 2.9322 4.9594 0.8150 0.6706 0.1295 0.0169 6.8355 11.3876 21.6701 3.1583 21.5958 23.0738 28.1634 0.3633 3.3984 0.6446 0.4362 0.9984 12.3919 3.4874 19.2986 8.4318 20.9433 61.7788 5.0379 13.1294 0.5323 89.8550 2.9638 47.7461 9.0392 37.6125 166.3577 1.7336 0.1015 3.2804 5.2513 27.4260 27.7506 62.2207 92.5280 265.9056 6.9772 0.0778 84.7561 253.8700 22.2022 252.3723 5.0419 2.7721 1.7494 25.6080 67.5753 38.8604 6.2351 20.9296 23.4430 11.9007 16.3979 24.3276 72.8074 16.3932 421.8061 36.7716 299.9447 11.9256 27.4583 75.5548 25.0523 22.4848 47.5876 6.6502 30.4831 42.6781 25.7370 12.7292 3.2171 14.9058 7.5623 3.1682 0.1437 8 8 7 7 7 7 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 0.00 0.00 -0.02 -0.01 0.00 -0.08 0.00 0.00 0.13 -0.01 -0.01 0.13 0.02 0.01 0.03 0.02 0.01 -0.04 0.00 0.00 0.08 0.00 0.01 0.10 0.00 0.00 0.08 -0.01 0.00 0.16 0.01 0.00 0.01 -0.03 -0.02 -0.02 0.02 0.04 0.17 -0.03 -0.02 -0.08 0.02 0.04 0.11 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.01 0.00 -0.13 0.01 0.00 -0.20 -0.03 -0.05 -0.26 -0.01 -0.01 0.20 -0.05 -0.05 -0.07 0.04 0.06 0.27 -0.05 -0.05 -0.18 0.04 0.06 0.16 0.03 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