Gaussian 09 GINC-KIMIK2027 CBGUSER 000292081 EM64L-G09RevD.01 10-Apr-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,15,17,11,13,12,16,8,9,14,5,6,7,10,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5s7;s6;s4s9;s5;s7;s6;s3s6;s11s12;s10;s13s16;s5;s8;s9;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23842.inp" -scrdir="/scratch/" chk=000292081.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 000292081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 4 4 7 14 10 8 11 18 9 13 14 8 12 19 10 20 16 15 21 15 23 17 22 24 25 17 26 27 28 29 30 1.2211 1.2185 1.4307 1.2908 1.4817 1.4021 1.4051 1.494 1.4039 1.4061 1.4837 1.4045 1.4061 1.0872 1.4008 1.1015 1.4041 1.3966 1.0872 1.3963 1.0868 1.3985 1.092 1.1039 1.0903 1.3951 1.0958 1.0909 1.0988 1.1002 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 2 8 8 11 9 9 13 3 3 8 5 5 7 6 6 10 4 4 9 5 5 15 7 7 15 6 6 17 3 3 6 11 11 12 10 10 17 13 13 16 5 5 5 28 28 29 3 4 4 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 14 2 10 10 11 18 18 13 14 14 8 12 12 7 19 19 10 20 20 9 16 16 15 21 21 15 23 23 17 22 22 6 24 24 12 25 25 17 26 26 16 27 27 28 29 30 29 30 30 122.9051 124.896 117.3043 117.7997 119.8052 119.9546 120.2348 119.6695 121.3819 118.9486 119.3804 119.4239 120.9768 119.4124 120.4523 120.1237 119.0345 120.57 120.3955 119.4239 119.0434 121.5327 120.1414 119.9993 119.8585 118.8742 120.4586 120.6567 120.5446 120.0714 119.384 119.5049 125.8163 114.6788 120.7866 119.7133 119.5001 118.9361 119.8567 121.2073 120.2826 119.9199 119.7975 112.3161 110.7518 112.3441 107.1689 106.8154 107.1373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 1 1 2 2 11 11 18 18 8 8 18 18 8 8 8 11 11 11 13 13 14 14 9 9 14 14 9 9 13 13 3 3 12 12 3 3 8 8 6 6 20 20 4 4 9 9 5 5 21 21 7 7 23 23 6 6 22 22 10 10 26 26 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 7 7 14 14 10 10 10 10 8 8 8 8 11 11 11 11 18 18 18 18 18 18 9 9 9 9 13 13 13 13 14 14 14 14 8 8 8 8 12 12 12 12 10 10 10 10 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 8 12 6 24 9 16 9 16 7 19 7 19 15 21 15 21 28 29 30 28 29 30 10 20 10 20 17 22 17 22 3 24 3 24 5 19 5 19 15 23 15 23 4 16 4 16 17 26 17 26 12 25 12 25 11 25 11 25 16 27 16 27 13 27 13 27 -92.5822 92.7395 -179.9713 0.0275 179.9417 -0.0628 -0.0756 179.9199 -0.6195 -179.3793 -179.7714 1.4688 0.559 -179.7519 179.7085 -0.6025 -31.3213 88.4637 -151.7726 149.5305 -90.6845 29.0792 0.017 -179.9806 -179.981 0.0215 -0.0001 179.9877 179.9979 -0.0143 -0.2538 179.7473 179.7483 -0.2506 -174.0812 4.6828 0.5122 179.2762 174.2582 -4.5673 -0.3329 -179.1584 179.9702 -0.0252 -0.0323 179.9723 -179.9794 0.0213 0.016 -179.9833 -0.3832 179.5857 179.9273 -0.1038 0.2664 -179.7026 179.0895 -0.8795 -0.0093 179.9862 -179.9971 -0.0017 0.0014 -179.994 -179.9993 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7420 LenP2D= 24219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.59D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00607 0.00661 0.00822 0.00987 0.01565 0.01633 0.01710 0.01867 0.01908 0.02025 0.02028 0.02049 0.02058 0.02061 0.02066 0.02094 0.02098 0.02111 0.02125 0.02132 0.02137 0.02211 0.03072 0.04408 0.07117 0.07279 0.09941 0.15077 0.15392 0.15676 0.15916 0.15977 0.15993 0.15997 0.16000 0.16001 0.16005 0.16068 0.16161 0.17904 0.21350 0.22015 0.22278 0.22519 0.23345 0.23604 0.23920 0.24512 0.24817 0.25005 0.25089 0.25122 0.26710 0.32294 0.33286 0.33437 0.33523 0.33782 0.33837 0.33901 0.34193 0.34587 0.34717 0.34781 0.35008 0.35141 0.35206 0.35813 0.40893 0.41037 0.41531 0.41743 0.44164 0.44652 0.45009 0.45154 0.45457 0.45576 0.45797 0.46495 0.50407 0.63684 0.70944 0.95473 RFO step: Lambda=-1.21132652D-07. 1 2 0.00079624 0.00000071 0.00000071 0.00000021 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.44069 2.43605 2.68625 2.47268 2.81459 2.67179 2.68477 2.87016 2.68364 2.68705 2.78882 2.68436 2.69296 2.07049 2.65386 2.06576 2.67433 2.67241 2.07231 2.66296 2.07148 2.66928 2.07285 2.09892 2.07099 2.66322 2.06525 2.06828 2.08612 2.09267 2.08661 2.13027 2.16549 2.05584 2.06185 2.06612 2.10845 2.10861 2.08075 2.10997 2.09247 2.03836 2.15980 2.08396 2.11883 2.10795 2.05639 2.07270 2.09213 2.11836 2.07432 2.06741 2.14145 2.10709 2.08566 2.09027 2.08483 2.09994 2.09736 2.10967 2.08209 2.09143 2.11946 2.14427 2.01917 2.10481 2.08919 2.08907 2.06275 2.08704 2.13340 2.09906 2.09473 2.08940 1.94709 1.93600 1.94559 1.87202 1.88688 1.87286 -2.62869 0.56289 -3.08875 0.07955 3.13782 -0.00421 -0.00375 3.13740 0.03367 -3.11446 -3.10324 0.03182 -0.00423 3.11757 3.13268 -0.02871 -0.51062 1.57527 -2.62196 2.63578 -1.56152 0.52443 0.00080 3.14134 -3.13949 0.00105 0.00038 -3.14011 3.14069 0.00020 0.01408 3.13078 -3.12620 -0.00951 -3.13706 0.01087 -0.04318 3.10476 3.11310 0.02081 0.02272 -3.06956 3.13947 -0.00167 -0.00106 3.14099 -3.13985 0.00153 0.00129 -3.14052 -0.01545 3.11013 -3.13719 -0.01161 0.00600 -3.11958 3.09836 -0.02722 -0.00077 3.14159 3.13972 -0.00111 -0.00004 3.14079 -3.14142 -0.00059 0.00007 0.00008 0.00004 -0.00003 0.00002 -0.00006 -0.00003 -0.00001 -0.00001 -0.00006 0.00003 -0.00001 -0.00006 -0.00003 0.00004 0.00001 0.00002 -0.00007 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00009 0.00002 0.00015 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00011 -0.00012 0.00000 -0.00004 -0.00002 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00055 0.00076 -0.00013 0.00012 0.00004 0.00002 -0.00001 -0.00003 0.00008 -0.00004 -0.00002 -0.00014 -0.00015 -0.00003 -0.00005 0.00007 0.00001 0.00002 0.00002 -0.00009 -0.00008 -0.00008 -0.00003 -0.00003 0.00005 0.00005 0.00002 0.00003 -0.00005 -0.00004 0.00003 -0.00020 0.00011 -0.00013 0.00023 0.00035 0.00002 0.00015 -0.00028 -0.00038 -0.00007 -0.00017 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00011 0.00007 -0.00001 -0.00005 0.00000 0.00004 0.00011 0.00015 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00007 -0.00002 -0.00009 -0.00021 -0.00010 -0.00006 0.00000 -0.00001 -0.00011 0.00004 0.00000 -0.00012 -0.00007 0.00009 0.00002 0.00007 -0.00008 -0.00008 -0.00004 -0.00004 -0.00008 -0.00005 0.00002 -0.00004 -0.00007 -0.00002 -0.00002 -0.00011 -0.00010 -0.00008 0.00018 -0.00004 0.00002 0.00002 -0.00002 -0.00010 0.00012 0.00004 -0.00003 -0.00001 0.00003 -0.00006 0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00005 0.00006 0.00002 -0.00008 0.00000 0.00009 -0.00009 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00011 0.00011 0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00007 -0.00003 0.00007 0.00007 0.00003 -0.00006 -0.00062 -0.00082 0.00008 0.00018 -0.00001 -0.00001 -0.00033 -0.00032 -0.00031 -0.00003 -0.00020 0.00008 0.00022 -0.00005 0.00011 -0.00016 0.00206 0.00208 0.00202 0.00218 0.00220 0.00214 0.00011 0.00015 -0.00001 0.00003 -0.00009 -0.00016 0.00002 -0.00004 -0.00026 -0.00036 -0.00038 -0.00047 0.00013 -0.00013 0.00032 0.00006 -0.00004 -0.00039 -0.00024 -0.00059 -0.00002 -0.00002 -0.00006 -0.00006 -0.00008 0.00003 -0.00008 0.00004 -0.00015 -0.00018 0.00011 0.00009 0.00016 0.00019 0.00051 0.00054 -0.00001 -0.00002 0.00006 0.00005 0.00010 0.00011 -0.00002 -0.00001 0.00010 0.00011 0.00007 -0.00007 -0.00006 -0.00013 -0.00006 -0.00002 -0.00001 -0.00013 0.00006 -0.00003 -0.00014 -0.00008 0.00011 0.00003 0.00007 -0.00015 -0.00009 -0.00001 -0.00005 -0.00009 -0.00006 0.00002 -0.00005 -0.00008 -0.00002 -0.00002 -0.00013 -0.00011 -0.00008 0.00024 -0.00003 0.00002 0.00001 0.00003 -0.00012 0.00010 0.00006 -0.00003 -0.00002 0.00014 -0.00018 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00005 0.00003 -0.00008 -0.00001 0.00009 -0.00008 -0.00004 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00007 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00004 -0.00003 -0.00001 -0.00009 -0.00003 0.00006 0.00008 0.00004 -0.00006 -0.00007 -0.00006 -0.00005 0.00030 0.00003 0.00001 -0.00033 -0.00035 -0.00022 -0.00008 -0.00021 -0.00007 0.00007 -0.00008 0.00006 -0.00009 0.00207 0.00210 0.00204 0.00209 0.00211 0.00206 0.00008 0.00012 0.00004 0.00008 -0.00007 -0.00013 -0.00002 -0.00009 -0.00023 -0.00056 -0.00028 -0.00060 0.00036 0.00022 0.00035 0.00020 -0.00032 -0.00077 -0.00031 -0.00077 -0.00003 -0.00001 -0.00007 -0.00005 -0.00006 0.00004 -0.00007 0.00003 -0.00005 -0.00011 0.00010 0.00004 0.00017 0.00023 0.00062 0.00069 -0.00002 -0.00003 0.00005 0.00004 0.00009 0.00010 -0.00002 -0.00001 2.44079 2.43616 2.68633 2.47261 2.81454 2.67166 2.68472 2.87014 2.68363 2.68692 2.78888 2.68434 2.69283 2.07041 2.65396 2.06579 2.67440 2.67227 2.07222 2.66295 2.07143 2.66918 2.07279 2.09894 2.07094 2.66314 2.06523 2.06826 2.08599 2.09256 2.08653 2.13051 2.16547 2.05586 2.06186 2.06614 2.10833 2.10871 2.08081 2.10993 2.09244 2.03850 2.15962 2.08400 2.11880 2.10796 2.05642 2.07267 2.09211 2.11841 2.07438 2.06743 2.14137 2.10708 2.08575 2.09018 2.08479 2.09994 2.09741 2.10966 2.08208 2.09144 2.11939 2.14432 2.01919 2.10483 2.08918 2.08906 2.06276 2.08706 2.13337 2.09910 2.09470 2.08939 1.94701 1.93597 1.94565 1.87210 1.88692 1.87280 -2.62875 0.56283 -3.08880 0.07985 3.13785 -0.00420 -0.00409 3.13705 0.03344 -3.11454 -3.10345 0.03175 -0.00416 3.11749 3.13274 -0.02881 -0.50854 1.57737 -2.61992 2.63786 -1.55941 0.52649 0.00089 3.14147 -3.13945 0.00113 0.00031 -3.14024 3.14067 0.00011 0.01385 3.13022 -3.12648 -0.01011 -3.13671 0.01109 -0.04283 3.10497 3.11278 0.02004 0.02241 -3.07033 3.13944 -0.00168 -0.00113 3.14094 -3.13991 0.00157 0.00121 -3.14049 -0.01550 3.11002 -3.13709 -0.01157 0.00617 -3.11934 3.09899 -0.02653 -0.00079 3.14156 3.13976 -0.00107 0.00005 3.14088 -3.14143 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000021 0.004903 0.000796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.006712e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 4 4 7 14 10 8 11 18 9 13 14 8 12 19 10 20 16 15 21 15 23 17 22 24 25 17 26 27 28 29 30 1.2916 1.2891 1.4215 1.3085 1.4894 1.4139 1.4207 1.5188 1.4201 1.4219 1.4758 1.4205 1.4251 1.0957 1.4044 1.0932 1.4152 1.4142 1.0966 1.4092 1.0962 1.4125 1.0969 1.1107 1.0959 1.4093 1.0929 1.0945 1.1039 1.1074 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 7 1 1 2 8 8 11 9 9 13 3 3 8 5 5 7 6 6 10 4 4 9 5 5 15 7 7 15 6 6 17 3 3 6 11 11 12 10 10 17 13 13 16 5 5 5 28 28 29 3 4 4 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 14 2 10 10 11 18 18 13 14 14 8 12 12 7 19 19 10 20 20 9 16 16 15 21 21 15 23 23 17 22 22 6 24 24 12 25 25 17 26 26 16 27 27 28 29 30 29 30 30 122.0552 124.0737 117.7908 118.1355 118.3797 120.8054 120.8144 119.2182 120.8922 119.8895 116.7896 123.7473 119.4021 121.3999 120.7764 117.8227 118.7567 119.8703 121.3729 118.85 118.4537 122.6962 120.7276 119.4993 119.7634 119.452 120.3176 120.1698 120.8751 119.2948 119.8301 121.4362 122.8575 115.6901 120.5966 119.702 119.6951 118.1866 119.5785 122.2349 120.2671 120.0193 119.7136 111.5602 110.9247 111.4743 107.2589 108.1105 107.307 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 1 1 2 2 11 11 18 18 8 8 18 18 8 8 8 11 11 11 13 13 14 14 9 9 14 14 9 9 13 13 3 3 12 12 3 3 8 8 6 6 20 20 4 4 9 9 5 5 21 21 7 7 23 23 6 6 22 22 10 10 26 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 7 7 14 14 10 10 10 10 8 8 8 8 11 11 11 11 18 18 18 18 18 18 9 9 9 9 13 13 13 13 14 14 14 14 8 8 8 8 12 12 12 12 10 10 10 10 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 8 12 6 24 9 16 9 16 7 19 7 19 15 21 15 21 28 29 30 28 29 30 10 20 10 20 17 22 17 22 3 24 3 24 5 19 5 19 15 23 15 23 4 16 4 16 17 26 17 26 12 25 12 25 11 25 11 25 16 27 16 27 13 27 13 -150.6126 32.2513 -176.9723 4.5579 179.7839 -0.2411 -0.2149 179.7601 1.929 -178.4453 -177.8025 1.8232 -0.2423 178.6233 179.4891 -1.6452 -29.2561 90.2563 -150.2274 151.0189 -89.4686 30.0476 0.046 179.9858 -179.8796 0.0602 0.022 -179.915 179.9483 0.0113 0.8067 179.3803 -179.1183 -0.5447 -179.7406 0.623 -2.4739 177.8897 178.3674 1.1924 1.302 -175.873 179.8783 -0.0956 -0.0606 179.9655 -179.9003 0.0875 0.0737 -179.9385 -0.8851 178.1974 -179.7477 -0.6653 0.3439 -178.7385 177.5232 -1.5593 -0.0441 179.9998 179.8926 -0.0635 -0.0025 179.9537 -179.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,15,17,11,13,12,16,8,9,14,5,6,7,10,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5s7;s6;s4s9;s5;s7;s6;s3s6;s11s12;s10;s13s16;s5;s8;s9;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162911 0.000000 6.358541 4.989585 0.000000 1.221076 1.218504 5.189953 0.000000 9.854119 8.235172 3.726554 8.660845 0.000000 4.728483 4.144164 2.398792 3.773207 5.945668 0.000000 7.753878 6.257247 1.430685 6.567637 2.423405 3.747745 0.000000 8.507405 6.975347 2.447699 7.327891 1.402127 4.594447 1.404526 0.000000 3.573002 2.741846 2.851525 2.489357 6.472992 1.403917 4.278712 5.111782 0.000000 2.312238 2.316107 4.250149 1.481725 7.853214 2.417016 5.678675 6.480636 1.400754 0.000000 10.460139 8.797323 4.217549 9.253460 1.405057 6.511087 2.790300 2.428704 7.051916 8.452491 0.000000 8.510725 6.981218 2.449599 7.332017 2.816874 4.596660 1.406102 2.445966 5.115411 6.483686 2.428247 0.000000 4.938668 4.952011 3.657937 4.261454 6.979364 1.406052 4.881046 5.662948 2.429442 2.779746 7.544599 5.663350 0.000000 6.067134 5.116824 1.290842 5.007614 4.569198 1.483719 2.391583 3.278715 2.518298 3.790247 5.086717 3.281619 2.489566 0.000000 9.850585 8.234299 3.718341 8.657848 2.428049 5.938682 2.413057 2.803317 6.468118 7.848371 1.396614 1.396281 6.970960 4.561690 0.000000 2.727212 3.574445 5.080506 2.487348 8.670674 2.816600 6.492982 7.286716 2.447586 1.404066 9.280237 7.288296 2.422791 4.299881 8.664271 0.000000 4.120965 4.725757 4.832026 3.763379 8.276196 2.435472 6.147543 6.925314 2.811768 2.411059 8.867926 6.925708 1.398522 3.781653 8.268246 1.395106 0.000000 10.805815 9.193145 4.953954 9.635591 1.494049 7.026421 3.793903 2.508011 7.533522 8.866471 2.514055 4.310890 7.999809 5.718068 3.796694 9.664020 9.266206 0.000000 8.175696 6.727817 2.671163 7.035835 2.166386 4.448479 2.165058 1.087221 4.915685 6.204605 3.417712 3.428483 5.463603 3.323999 3.890440 6.978041 6.649175 2.722837 0.000000 3.917398 2.443212 2.556897 2.707504 5.992877 2.181141 3.881943 4.689045 1.101530 2.176433 6.545956 4.694164 3.433048 2.755217 5.989723 3.443553 3.913257 7.056835 4.550757 0.000000 11.525234 9.823515 5.304346 10.314750 2.164187 7.593198 3.877482 3.414212 8.135525 9.535772 1.087192 3.409679 8.604389 6.159958 2.155088 10.366710 9.938535 2.723475 4.317884 7.608280 0.000000 6.006629 6.024500 3.979005 5.353381 6.925911 2.169807 4.982968 5.700334 3.420419 3.871691 7.454874 5.699498 1.091971 2.694639 6.916238 3.406962 2.155664 7.912996 5.547185 4.338306 8.472052 0.000000 8.186729 6.742798 2.679157 7.048282 3.903518 4.458425 2.169651 3.430072 4.927787 6.215654 3.414693 1.086756 5.470338 3.334808 2.162887 6.986706 6.655861 5.397559 4.324840 4.564839 4.308306 5.551524 0.000000 6.915763 6.148738 2.133700 5.929791 4.617175 2.188106 2.731257 3.471362 3.465056 4.604981 5.086850 3.475217 2.635028 1.103917 4.610104 4.847766 4.031985 5.714097 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9.946043 0.000000 11.306585 9.832456 5.406891 10.164647 2.146493 7.293605 4.281754 3.023935 7.964517 9.278119 3.045844 4.807645 8.112826 5.963568 4.295081 9.943300 9.407922 1.100194 3.137959 7.620747 3.161772 7.887556 5.876338 5.764117 5.127339 10.995667 10.120073 1.769573 0.000000 11.645114 9.930982 5.795756 10.458234 2.164918 7.977436 4.556557 3.391851 8.417230 9.762422 2.685187 4.836498 9.001312 6.655085 4.059710 10.622775 10.269282 1.098533 3.721486 7.858202 2.484049 8.932721 5.902406 6.682999 4.756983 11.669970 11.093532 1.764205 1.769028 0.000000 0.9646404 0.1562085 0.1475108 -9.96919 -9.94544 -9.94331 -9.94236 -9.94112 -9.93873 -9.93813 -9.91462 -9.90481 -9.90243 -9.90135 -9.89640 -9.88972 -1.17650 -1.00616 -0.87875 -0.82916 -0.78468 -0.75552 -0.72574 -0.70466 -0.68127 -0.65342 -0.62624 -0.61354 -0.57266 -0.54598 -0.53611 -0.51772 -0.50628 -0.50028 -0.47799 -0.46727 -0.45447 -0.44205 -0.42735 -0.42312 -0.41813 -0.41050 -0.38895 -0.37824 -0.37494 -0.36975 -0.35928 -0.34526 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4.433428 3.834542 6.051466 2.409327 2.341937 0.000000 10.990688 9.565371 4.674510 9.782141 3.452647 6.507033 3.441714 3.911035 7.394842 8.738478 2.176418 2.171848 7.231241 5.076908 1.095921 9.309494 8.617863 4.731651 5.005932 7.174534 2.501605 6.860332 2.503121 4.633477 0.000000 2.417135 3.969000 6.210396 2.688376 9.893713 3.944934 7.613147 8.504177 3.450873 2.173491 10.436859 8.332740 3.451261 5.420673 9.736640 1.092883 2.196277 10.939544 8.204416 4.350439 11.531692 4.360144 7.933839 5.980805 10.391841 0.000000 4.835944 5.778486 5.850672 4.663796 9.479093 3.454780 7.072819 8.211193 3.934609 3.420061 9.730341 7.435853 2.177156 4.684143 8.807339 2.170985 1.094488 10.715673 8.202191 5.027764 10.783231 2.505720 6.824173 4.766338 9.275704 2.534883 0.000000 10.176283 8.089435 4.993118 8.912726 2.181228 7.309211 4.118547 2.714434 7.285907 8.568215 3.430614 4.895693 8.619837 6.228154 4.612176 9.721220 9.729197 1.103927 2.528364 6.434216 3.755075 8.880802 5.968417 6.684875 5.558352 10.686886 10.720807 0.000000 11.043980 9.122496 5.408370 9.785787 2.175892 7.674875 4.355092 3.084948 7.919929 9.240096 3.084790 4.873846 8.837179 6.456708 4.354405 10.238992 10.042939 1.107392 3.221608 7.236597 3.195813 8.913241 5.956250 6.659750 5.190333 11.247088 10.945235 1.780552 0.000000 11.585425 9.559444 5.820285 10.300323 2.180352 8.235021 4.620523 3.421103 8.444767 9.800017 2.720468 4.893056 9.455479 6.963610 4.111916 10.857863 10.687376 1.104186 3.764804 7.689120 2.515509 9.540059 5.964321 7.184790 4.809385 11.878427 11.618621 1.787652 1.781311 0.000000 0.9200197 0.1602324 0.1393912 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7386 LenP2D= 24063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.08D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -799.109139486660 -799.170393545251 -0.061254058591 -787.682624866713 11.487768678538 -799.194495796319 -11.511870929606 -799.425305934118 -0.230810137798 -799.288413359040 0.136892575078 -799.444849255264 -0.156435896224 -799.440050770500 0.004798484764 -799.495085627836 -0.055034857336 -799.498319459545 -0.003233831709 -799.498871634855 -0.000552175310 -799.498892149720 -0.000020514865 -799.498910898780 -0.000018749060 -799.498908212150 0.000002686630 -799.498911407591 -0.000003195441 -799.498911936810 -0.000000529219 -799.498912003834 -0.000000067024 -799.498912029113 -0.000000025279 -799.498912034730 -0.000000005617 -799.498912034885 -0.000000000155 -799.498912034896 -0.000000000011 -799.498912034887 0.000000000009 -799.498912035 22 7.966117590690e+02 -4.136590084472e+03 1.403744939365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01479041e+00 2.12153927e+00 -1.31022613e-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 8 8 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 -0.095118205 0.005949845 -0.005946604 0.053935348 -0.080217101 0.004487860 0.012024602 -0.004925106 0.001090559 0.033009910 0.059915007 0.001162542 0.003301329 -0.000593007 -0.003819144 0.011161489 0.004758757 0.000546978 -0.017597572 0.001440048 -0.000676579 -0.000101690 -0.000979043 0.001123884 -0.000172208 -0.017140348 0.000252141 0.009503228 0.009966775 0.000440874 0.004941770 -0.001258407 -0.000004566 -0.003343589 -0.000126189 0.004187101 0.002080465 0.007220496 0.000001111 -0.015448211 0.000135255 -0.000944613 0.004772672 0.001322761 0.010464416 -0.015324948 -0.003374216 -0.000915581 -0.004547452 0.009428113 -0.000418918 0.006639322 -0.001249232 -0.010536724 -0.003096169 -0.000462894 -0.004520060 -0.001227581 0.005156975 -0.000146744 0.005882370 -0.001289510 -0.000429906 0.002702487 0.002232261 0.000136259 -0.004086828 -0.000156604 0.003602967 0.006229528 0.001264307 0.000415198 0.001443502 0.000036533 0.003659466 0.001575871 -0.001020014 0.000124168 -0.001557593 0.001948431 -0.000131909 -0.002914435 -0.000766606 -0.002664347 0.001994249 0.004087533 -0.002477739 0.003338337 -0.001304821 0.001937908 0.095118205 0.016853976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.518999934424 -799.519024987040 -0.000025052615 -799.519024584477 0.000000402563 -799.519025106667 -0.000000522190 -799.519025111928 -0.000000005261 -799.519025166879 -0.000000054951 -799.519025171566 -0.000000004687 -799.519025171672 -0.000000000106 -799.519025171705 -0.000000000033 -799.519025172 9 7.956800542058e+02 -4.110655479401e+03 1.391450794621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.802298 -18.802022 -14.212533 -14.017495 -9.980822 -9.962798 -9.948476 -9.948472 -9.944049 -9.943682 -9.941005 -9.939432 -9.924932 -9.916709 -9.915616 -9.911774 -9.908779 -9.897408 -1.111635 -0.956264 -0.872637 -0.822439 -0.782470 -0.749393 -0.722761 -0.704144 -0.681811 -0.649679 -0.627100 -0.614941 -0.571559 -0.548273 -0.541133 -0.515237 -0.493683 -0.478313 -0.470117 -0.461855 -0.453728 -0.438944 -0.431667 -0.418163 -0.412345 -0.405219 -0.392227 -0.379832 -0.374256 -0.370439 -0.356290 -0.348897 -0.342967 -0.337631 -0.318822 -0.312815 -0.306627 -0.271182 -0.266982 -0.261897 -0.258053 -0.239916 -0.233358 -0.226547 -0.205552 -0.139952 -0.111827 -0.057468 -0.044356 -0.039081 -0.006385 0.053472 0.078589 0.087783 0.088950 0.093828 0.096561 0.104827 0.112681 0.125450 0.129849 0.141154 0.142269 0.148589 0.154806 0.159049 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0.15600 1.17442 0.81401 0.75646 0.57013 0.92756 0.89548 0.77659 0.09302 0.15519 0.21936 1.17443 0.81401 0.76798 0.54975 0.91250 0.89081 0.77425 0.04518 0.23688 0.21334 1.17442 0.81412 0.75575 0.52355 0.91671 0.79233 0.89497 -0.00194 0.20514 0.13279 1.17439 0.81405 0.75759 0.56359 0.96574 0.87132 0.77215 0.16159 0.09755 0.18525 1.17440 0.81413 0.75543 0.53259 0.92235 0.89894 0.78909 -0.00690 0.11329 0.20086 1.17419 0.81433 0.72358 0.73195 0.91711 0.91487 0.90032 0.22004 0.21621 0.19132 0.51258 0.22743 0.50079 0.17248 0.51564 0.24990 0.51382 0.24748 0.51513 0.24524 0.51318 0.26794 0.51571 0.25811 0.50620 0.20410 0.51392 0.24484 0.50966 0.25908 0.50664 0.25583 0.50983 0.26528 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 -0.206318 -0.196402 -0.072069 0.020644 0.466808 0.478725 0.271215 -0.531870 -0.487506 0.379699 -0.399193 -0.362415 -0.382214 -0.379124 -0.207860 -0.363235 -0.194179 -0.803917 0.259988 0.326731 0.234468 0.238700 0.239626 0.218880 0.226185 0.289699 0.241246 0.231262 0.237531 0.224897 0.00000 1.38847537e+00 1.87563055e+00 9.38477362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5292 4.7674 2.3854 6.3932 -101.5914 -104.7760 -102.3921 -17.0576 -10.2409 3.2237 1.3284 -1.8562 0.5278 -17.0576 -10.2409 3.2237 125.7373 -1.2280 44.5960 -7.7898 53.2478 50.5681 15.0466 -0.6951 36.7174 25.4760 -7914.5674 -957.9935 -683.5768 -350.2027 -298.4689 -34.0223 -276.8946 -61.1020 -280.3777 -1582.0144 -1452.5898 -277.7126 -85.8871 -95.3437 7.7457 0 -799.5190252 8.984E-9 3.086E-5 0.9876304,-1.3800088,0.3923784,-12.6818715,-7.6138847,2.3967447 C01 [X(C14H12N2O2)] 1.3884754 1.8756305 0.9384774 @ -0.000073276 0.000009971 -0.000020997 0.000053151 -0.000049837 -0.000045831 -0.000051678 0.000052798 0.000041209 0.000007917 0.000019335 0.000063566 -0.000041288 0.000013823 0.000039554 -0.000077034 0.000039928 -0.000004222 0.000102511 -0.000023232 -0.000004621 0.000037603 -0.000022043 -0.000020984 0.000049044 0.000010559 -0.000002199 -0.000024414 -0.000003459 -0.000015428 -0.000011947 0.000046239 0.000006319 -0.000051667 -0.000028107 0.000000252 -0.000000052 -0.000018976 -0.000011222 0.000035288 -0.000042923 0.000042960 0.000041238 -0.000025677 -0.000042088 0.000001414 0.000049346 0.000014806 0.000024887 -0.000029267 -0.000010255 -0.000001590 -0.000026030 -0.000037163 0.000019726 0.000018585 0.000019035 0.000008799 -0.000007064 0.000000350 -0.000035207 0.000002897 0.000010113 -0.000010089 -0.000021148 -0.000008153 0.000006521 0.000016650 -0.000032528 -0.000002180 0.000013182 -0.000020672 -0.000012545 -0.000018477 -0.000007803 0.000005839 0.000003746 0.000000672 0.000004986 -0.000006646 -0.000002891 0.000011391 0.000041989 0.000017117 0.000010870 -0.000017048 0.000044123 -0.000028219 0.000000885 -0.000013021 228.16199999999986 AuxInfo=1/0/N:18,15,17,11,13,12,16,8,9,14,5,6,7,10,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5s7;s6;s4s9;s5;s7;s6;s3s6;s11s12;s10;s13s16;s5;s8;s9;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000292081 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,15,17,11,13,12,16,8,9,14,5,6,7,10,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5s7;s6;s4s9;s5;s7;s6;s3s6;s11s12;s10;s13s16;s5;s8;s9;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24985.inp" -scrdir="/scratch/" chk=000292081-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 000292081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000123 0.000037 0.158449 0.031595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.536608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.0056074765 204 480 204 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,15,17,11,13,12,16,8,9,14,5,6,7,10,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5s7;s6;s4s9;s5;s7;s6;s3s6;s11s12;s10;s13s16;s5;s8;s9;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279368 0.000000 6.469939 5.024410 0.000000 1.291560 1.289102 5.228680 0.000000 9.849605 7.994870 3.735908 8.563110 0.000000 4.813434 4.196041 2.429881 3.791456 6.135612 0.000000 7.865221 6.298053 1.421504 6.608795 2.471754 3.753734 0.000000 8.445271 6.633149 2.420479 7.161389 1.413851 4.817228 1.420503 0.000000 3.646652 2.776508 2.889200 2.491816 6.496133 1.420122 4.308437 5.097926 0.000000 2.383339 2.385571 4.291038 1.489419 7.884958 2.430621 5.711028 6.480327 1.404360 0.000000 10.636155 8.910642 4.248965 9.361473 1.420720 6.541731 2.829782 2.434528 7.129671 8.533718 0.000000 8.851831 7.444980 2.510409 7.636669 2.857439 4.419165 1.425054 2.456868 5.242178 6.603375 2.452419 0.000000 5.010108 5.020875 3.706360 4.279267 7.309053 1.421928 4.896745 6.057903 2.451536 2.789863 7.565135 5.304111 0.000000 6.140901 5.137055 1.308487 5.011035 4.813136 1.475779 2.388968 3.589574 2.519271 3.792105 5.107591 2.977507 2.508234 0.000000 10.188913 8.667167 3.775794 8.952127 2.464048 5.815130 2.447726 2.815473 6.596432 7.974281 1.414180 1.409180 6.686819 4.360048 0.000000 2.767743 3.653881 5.144778 2.495933 8.843927 2.852548 6.538879 7.464952 2.474303 1.415195 9.357898 7.246073 2.447062 4.328163 8.649315 0.000000 4.176257 4.808081 4.893268 3.781277 8.575083 2.465459 6.180370 7.267898 2.840132 2.423444 8.912163 6.670023 1.412520 3.810035 8.064697 1.409314 0.000000 10.661200 8.670453 4.968159 9.382227 1.518821 7.342856 3.863711 2.550539 7.530021 8.872821 2.556558 4.376159 8.571994 6.115609 3.858072 9.926668 9.777135 0.000000 7.900827 5.979943 2.590036 6.624153 2.187404 4.801509 2.161281 1.095654 4.807585 6.119626 3.438363 3.436484 6.124070 3.816823 3.910543 7.218319 7.204727 2.776390 0.000000 3.998585 2.463343 2.579623 2.717610 5.870255 2.181298 3.914135 4.469435 1.093155 2.183041 6.644608 5.025290 3.443823 2.740824 6.289029 3.465378 3.933286 6.786169 4.042414 0.000000 11.717638 9.955421 5.345391 10.439453 2.180682 7.630160 3.926371 3.429795 8.224534 9.628661 1.096620 3.441943 8.626421 6.187688 2.177658 10.451664 9.985046 2.761194 4.350563 7.722181 0.000000 6.083251 6.094360 4.018004 5.376171 7.362613 2.179779 4.982166 6.232822 3.443118 3.886766 7.438313 5.127625 1.096906 2.713347 6.444213 3.438667 2.177120 8.696763 6.461954 4.347656 8.452518 0.000000 8.688953 7.510444 2.778193 7.540292 3.952847 4.122318 2.193053 3.452925 5.117289 6.390658 3.444816 1.096180 4.786707 2.791150 2.177163 6.860532 6.150823 5.471663 4.341211 5.101351 4.344763 4.484588 0.000000 7.010400 6.189020 2.126690 5.953797 5.004885 2.198347 2.680686 3.986379 3.484689 4.628501 5.030017 2.771929 2.675945 1.110700 4.089535 4.901997 4.086219 6.394011 4.433428 3.834541 6.051466 2.409327 2.341938 0.000000 10.990689 9.565373 4.674510 9.782142 3.452647 6.507034 3.441715 3.911036 7.394842 8.738479 2.176419 2.171849 7.231242 5.076909 1.095922 9.309495 8.617863 4.731651 5.005933 7.174535 2.501605 6.860332 2.503121 4.633477 0.000000 2.417136 3.969001 6.210396 2.688376 9.893713 3.944934 7.613147 8.504177 3.450873 2.173492 10.436859 8.332740 3.451260 5.420673 9.736639 1.092883 2.196277 10.939544 8.204417 4.350440 11.531692 4.360144 7.933840 5.980805 10.391842 0.000000 4.835944 5.778486 5.850672 4.663795 9.479093 3.454779 7.072818 8.211192 3.934608 3.420061 9.730341 7.435852 2.177155 4.684142 8.807339 2.170984 1.094487 10.715672 8.202190 5.027763 10.783231 2.505720 6.824173 4.766338 9.275704 2.534882 0.000000 10.176283 8.089436 4.993118 8.912726 2.181228 7.309211 4.118548 2.714435 7.285908 8.568215 3.430613 4.895693 8.619837 6.228154 4.612176 9.721220 9.729197 1.103926 2.528364 6.434216 3.755075 8.880802 5.968417 6.684875 5.558352 10.686887 10.720807 0.000000 11.043980 9.122496 5.408369 9.785786 2.175892 7.674875 4.355092 3.084949 7.919929 9.240096 3.084790 4.873846 8.837179 6.456708 4.354406 10.238992 10.042938 1.107393 3.221607 7.236597 3.195813 8.913241 5.956250 6.659749 5.190333 11.247088 10.945234 1.780552 0.000000 11.585425 9.559444 5.820285 10.300323 2.180353 8.235021 4.620524 3.421103 8.444767 9.800018 2.720469 4.893057 9.455479 6.963611 4.111917 10.857863 10.687376 1.104186 3.764804 7.689120 2.515509 9.540059 5.964321 7.184790 4.809386 11.878428 11.618621 1.787651 1.781311 0.000000 C14H12N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,15,17,11,13,12,16,8,9,14,5,6,7,10,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5s7;s6;s4s9;s5;s7;s6;s3s6;s11s12;s10;s13s16;s5;s8;s9;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9200197 0.1602324 0.1393912 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= 8778 NPrTT= 45564 LenC2= 7386 LenP2D= 24063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.08D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -799.123035642587 -799.173367884670 -0.050332242083 -790.245928711860 8.927439172809 -799.055109916647 -8.809181204787 -798.213415451617 0.841694465031 -799.490397341550 -1.276981889933 -799.507543720462 -0.017146378912 -799.509229229465 -0.001685509003 -799.517775143885 -0.008545914420 -799.518896805471 -0.001121661585 -799.518959433108 -0.000062627638 -799.518966028221 -0.000006595113 -799.519036007113 -0.000069978892 -799.519034848605 0.000001158508 -799.519036294727 -0.000001446121 -799.519036261856 0.000000032871 -799.519036393491 -0.000000131635 -799.519036410979 -0.000000017488 -799.519036412975 -0.000000001996 -799.519036413016 -0.000000000041 -799.519036413033 -0.000000000017 -799.519036413 21 7.956799745412e+02 -4.110655374525e+03 1.391450756094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 1.13D+03 2.11D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 9.12D+02 1.24D+01. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 1.89D+00 1.17D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 1.06D-03 3.99D-03. 72 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 2.20D-07 6.11D-05. 16 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 1.65D-11 6.72D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 4.40D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.898 16.714 186.518 -8.185 2.486 81.099 669.852 66.485 411.641 -30.300 -1.017 131.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.400S 2018-04-10T11:14:12.000+02:00 -18.80229 -18.80202 -14.21253 -14.01750 -9.98083 -9.96280 -9.94848 -9.94847 -9.94405 -9.94368 -9.94100 -9.93943 -9.92493 -9.91671 -9.91562 -9.91178 -9.90878 -9.89741 -1.11163 -0.95626 -0.87264 -0.82244 -0.78247 -0.74939 -0.72276 -0.70415 -0.68181 -0.64968 -0.62710 -0.61494 -0.57156 -0.54827 -0.54113 -0.51524 -0.49368 -0.47831 -0.47012 -0.46185 -0.45373 -0.43894 -0.43167 -0.41816 -0.41234 -0.40522 -0.39223 -0.37983 -0.37426 -0.37044 -0.35629 -0.34890 -0.34297 -0.33763 -0.31882 -0.31282 -0.30663 -0.27118 -0.26698 -0.26190 -0.25805 -0.23991 -0.23336 -0.22655 -0.20555 -0.13995 -0.11183 -0.05747 -0.04436 -0.03908 -0.00639 0.05347 0.07859 0.08778 0.08895 0.09383 0.09656 0.10483 0.11268 0.12545 0.12985 0.14116 0.14227 0.14858 0.15480 0.15904 0.16462 0.17691 0.18141 0.18426 0.19530 0.20966 0.22047 0.22274 0.22528 0.23918 0.24370 0.24760 0.25310 0.26894 0.27639 0.28934 0.29316 0.29886 0.30583 0.31255 0.31519 0.32500 0.32825 0.33377 0.34172 0.35127 0.35377 0.35871 0.36489 0.36849 0.37444 0.37734 0.37998 0.38389 0.39199 0.39782 0.40968 0.41126 0.41985 0.42594 0.43008 0.44756 0.46220 0.46430 0.47512 0.49014 0.49221 0.50719 0.52929 0.53738 0.53755 0.55085 0.57880 0.59007 0.59365 0.60891 0.61778 0.62059 0.63249 0.64137 0.65814 0.66626 0.67303 0.68200 0.69321 0.71382 0.73143 0.75176 0.77593 0.80297 0.82320 0.86438 0.88708 0.89712 0.92206 0.92339 0.93848 0.94597 0.96166 0.96801 0.98865 1.01550 1.03626 1.05065 1.07118 1.08302 1.08862 1.09691 1.13242 1.14456 1.20897 1.22599 1.24905 1.26675 1.29804 1.32777 1.36915 1.43438 1.45101 1.50794 1.54488 1.74285 22.25238 22.32266 22.50808 22.52623 22.53764 22.55034 22.58776 22.61906 22.64402 22.65251 22.67127 22.68339 22.74687 22.77134 31.34018 31.54600 41.44678 41.55221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 -0.206319 -0.196415 -0.072092 0.020697 0.466697 0.478810 0.271208 -0.531825 -0.487450 0.379501 -0.399130 -0.362476 -0.382302 -0.379145 -0.207793 -0.363158 -0.194121 -0.803984 0.259967 0.326733 0.234480 0.238721 0.239643 0.218894 0.226168 0.289695 0.241231 0.231280 0.237560 0.224922 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 O O N N C C C C C C C C C C C C C C -0.206319 -0.196415 -0.072092 0.020697 0.466697 0.478810 0.271208 -0.271859 -0.160717 0.379501 -0.164650 -0.122832 -0.143581 -0.160250 0.018375 -0.073462 0.047109 -0.110221 0.00000 1.40319617e+00 -2.03968626e+00 4.44853738e-01 3.45897733e+02 1.67142940e+01 1.86518180e+02 -8.18539171e+00 2.48597608e+00 8.10994557e+01 -2.1512 -1.9986 -0.0006 0.0004 0.0008 4.8002 23.0966 31.1208 41.1942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0750 31.0872 41.1909 47.5365 62.5133 119.8598 144.3862 163.2559 210.1800 224.8767 252.7737 264.3260 300.8345 359.1202 381.8091 428.1987 440.7576 468.6080 504.9245 511.4457 529.9424 543.9890 580.1403 641.8732 665.3253 686.6138 698.2739 706.1394 740.3609 773.8172 795.7144 819.0776 886.1390 911.9108 918.4486 930.6237 935.5813 967.4644 976.0927 984.4237 987.3201 989.6648 1001.3068 1003.3007 1048.7937 1072.8870 1086.7020 1099.2208 1142.8615 1175.0110 1181.5800 1210.6460 1226.1442 1254.9182 1273.8888 1298.1851 1355.0415 1376.1353 1379.4722 1397.5018 1404.1943 1427.4817 1436.1437 1468.6680 1473.9013 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