Gaussian 09 GINC-KIMIK2075 CBGUSER 000281638 EM64L-G09RevD.01 25-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 158.09049999999996 0 1 AuxInfo=1/0/N:5,11,6,7,8,12,9,10,4,3,1,2/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:25O1O1ONCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s1s4s6;s2s4s7;s8;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4145.inp" -scrdir="/scratch/" chk=000281638.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 000281638 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 9 10 12 25 8 9 10 6 7 13 14 9 15 16 10 17 18 11 19 20 12 21 22 23 24 1.2125 1.2134 1.4337 0.9773 1.499 1.43 1.4282 1.5263 1.5262 1.1103 1.1088 1.5109 1.113 1.1125 1.5111 1.1126 1.1129 1.5328 1.1145 1.1161 1.5309 1.1096 1.109 1.1074 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 6 6 6 7 7 13 5 5 5 9 9 15 5 5 5 10 10 17 4 4 4 11 11 19 1 1 4 2 2 4 8 8 8 12 12 21 3 3 3 11 11 23 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 9 10 10 7 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 4 6 6 4 7 7 12 21 22 21 22 22 11 23 24 23 24 24 110.6159 117.8696 117.4502 124.6771 110.5572 110.1002 110.1158 110.1209 110.1143 105.7267 112.9347 110.7612 110.9888 108.5669 108.3784 104.8542 113.1796 110.9205 110.7289 108.2736 108.5296 104.8301 110.6967 108.2933 108.498 110.524 110.7791 107.9571 119.6338 123.2599 117.1039 119.6014 123.0482 117.3447 110.9086 109.8446 110.7116 110.1584 109.385 105.7059 110.3339 102.5332 109.055 112.3657 112.3132 109.7712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 15 15 16 16 5 5 17 17 18 18 4 4 4 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 23 24 11 19 20 11 19 20 1 6 1 6 2 7 2 7 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 4 1 4 1 4 2 4 2 4 2 4 12 21 22 12 21 22 12 21 22 3 23 24 3 23 24 3 23 24 -61.7054 178.4207 62.1001 -101.4888 137.2035 20.2668 77.8996 -43.408 -160.3447 -1.892 177.5713 178.7679 -1.7688 0.5363 -178.6202 179.8789 0.7224 -53.6312 -175.6472 68.3075 68.2707 -53.7453 -169.7906 -175.5353 62.4487 -53.5965 52.6184 -69.309 174.7369 -69.2714 168.8013 52.8471 174.5233 52.596 -63.3582 -151.8751 28.6828 -28.6342 151.9237 84.7295 -94.7126 154.1898 -26.6852 -82.4127 96.7123 30.8508 -150.0242 177.4917 -60.4977 55.8701 -62.5273 59.4833 175.8511 57.0866 179.0972 -64.535 178.9941 -67.2566 57.0939 57.1669 170.9162 -64.7333 -58.6097 55.1396 179.4901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4545 LenP2D= 15777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.45D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00327 0.00358 0.00459 0.00691 0.00777 0.01098 0.01245 0.02250 0.02631 0.03529 0.03701 0.03882 0.04221 0.04529 0.04766 0.04958 0.05076 0.05215 0.05539 0.05784 0.05952 0.07832 0.08108 0.08176 0.09260 0.09583 0.09618 0.11133 0.11972 0.12143 0.12286 0.12755 0.14039 0.16979 0.19173 0.20494 0.21422 0.22133 0.22446 0.22572 0.24758 0.25002 0.26145 0.28631 0.29382 0.29482 0.29709 0.30192 0.31317 0.32088 0.32154 0.32233 0.32293 0.32334 0.32384 0.32550 0.32617 0.32662 0.32721 0.32859 0.32928 0.33282 0.37172 0.40487 0.43252 0.51762 0.73776 0.98231 RFO step: Lambda=-3.09088253D-07. 1 2 0.00078360 0.00000044 0.00000048 0.00000035 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.38172 2.38418 2.77956 1.87210 2.81789 2.69504 2.69056 2.90956 2.90970 2.09078 2.08699 2.88172 2.08396 2.09630 2.88099 2.09634 2.08399 2.91866 2.08518 2.08319 2.91104 2.09353 2.08850 2.08491 2.10178 1.89697 2.05415 2.04758 2.17979 1.90962 1.91926 1.92297 1.91921 1.92311 1.86944 1.97288 1.96315 1.92132 1.86344 1.87752 1.85981 1.97211 1.92062 1.96337 1.87745 1.86439 1.86028 1.95509 1.87256 1.86883 1.92291 1.92473 1.91827 2.10085 2.13680 2.04548 2.09855 2.13678 2.04782 1.94167 1.90088 1.91988 1.91032 1.90146 1.88887 1.95973 1.81864 1.93324 1.93346 1.92348 1.89191 -1.06358 3.12615 1.09514 -1.61744 2.55337 0.49475 1.46530 -0.64708 -2.70570 0.00467 3.13566 -3.07316 0.05783 -0.00407 -3.13668 3.07398 -0.05863 -0.93797 -3.05006 1.16201 1.17169 -0.94040 -3.01152 -3.05480 1.11630 -0.95482 0.93673 -1.16215 3.04965 -1.17296 3.01135 0.93996 3.05347 0.95459 -1.11679 -2.69409 0.45833 -0.52640 2.62603 1.46429 -1.66647 2.69416 -0.45662 -1.46564 1.66676 0.52601 -2.62477 -3.13372 -1.02662 1.04086 -1.05069 1.05640 3.12388 1.06991 -3.10618 -1.03870 3.12911 -1.12873 0.96496 1.02758 3.05292 -1.13658 -1.03468 0.99067 3.08435 0.00020 0.00020 -0.00001 0.00008 0.00002 0.00004 0.00005 -0.00004 -0.00005 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00005 0.00000 -0.00005 0.00003 -0.00004 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00004 -0.00003 0.00004 -0.00004 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00015 0.00023 0.00003 0.00006 -0.00002 -0.00004 -0.00013 0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00005 0.00002 -0.00006 0.00001 -0.00005 0.00000 -0.00001 0.00002 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00006 0.00014 0.00003 -0.00011 -0.00012 0.00006 -0.00008 0.00001 -0.00001 0.00015 -0.00004 0.00009 -0.00019 0.00009 -0.00020 0.00026 -0.00020 -0.00008 0.00011 -0.00001 -0.00002 0.00022 -0.00008 0.00002 -0.00001 0.00000 0.00000 0.00008 -0.00007 -0.00003 0.00010 -0.00007 -0.00009 0.00014 -0.00022 0.00010 0.00006 0.00000 -0.00003 0.00009 -0.00004 0.00005 -0.00002 0.00002 0.00003 -0.00004 -0.00046 -0.00050 -0.00047 -0.00144 -0.00140 -0.00149 -0.00035 -0.00031 -0.00041 -0.00139 -0.00042 -0.00258 -0.00161 -0.00134 0.00086 -0.00015 0.00205 -0.00010 -0.00025 -0.00051 -0.00013 -0.00028 -0.00054 0.00004 -0.00011 -0.00037 0.00049 0.00069 0.00039 0.00048 0.00068 0.00039 0.00030 0.00050 0.00021 0.00158 0.00058 0.00172 0.00073 0.00197 0.00098 0.00084 -0.00142 0.00060 -0.00165 0.00085 -0.00141 0.00007 0.00000 0.00021 0.00004 -0.00003 0.00018 0.00014 0.00007 0.00028 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00012 -0.00007 -0.00009 0.00009 0.00004 -0.00001 0.00009 0.00008 0.00019 0.00021 -0.00015 -0.00013 -0.00002 0.00000 0.00008 0.00004 0.00001 0.00004 0.00001 0.00004 0.00005 0.00003 0.00003 0.00006 -0.00002 0.00002 -0.00001 0.00009 -0.00015 -0.00002 -0.00005 0.00005 0.00024 -0.00001 -0.00015 -0.00003 -0.00014 0.00009 0.00012 -0.00009 0.00018 -0.00001 -0.00019 -0.00002 0.00003 0.00020 -0.00011 -0.00011 -0.00001 0.00000 0.00023 0.00010 -0.00009 0.00004 -0.00012 -0.00016 -0.00002 0.00007 -0.00005 -0.00002 0.00012 -0.00011 0.00000 0.00008 -0.00005 -0.00007 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00007 -0.00011 0.00049 0.00050 0.00062 0.00069 0.00044 0.00063 0.00033 0.00008 0.00026 0.00006 0.00024 0.00047 0.00064 0.00001 0.00016 -0.00039 -0.00024 0.00044 0.00043 0.00040 0.00054 0.00054 0.00050 0.00055 0.00055 0.00051 -0.00005 -0.00007 -0.00013 -0.00017 -0.00018 -0.00025 -0.00018 -0.00019 -0.00025 -0.00059 -0.00077 -0.00064 -0.00081 -0.00076 -0.00093 0.00016 0.00001 0.00035 0.00019 0.00029 0.00014 -0.00073 -0.00076 -0.00072 -0.00043 -0.00046 -0.00042 -0.00069 -0.00072 -0.00068 -0.00006 -0.00008 -0.00017 -0.00011 -0.00014 -0.00023 -0.00011 -0.00013 -0.00022 0.00024 0.00027 0.00002 0.00015 0.00006 0.00015 0.00008 -0.00010 -0.00013 -0.00006 0.00000 0.00009 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00004 0.00002 0.00005 0.00011 -0.00005 0.00001 -0.00001 0.00010 -0.00021 0.00012 -0.00002 -0.00006 0.00012 0.00005 -0.00023 -0.00002 -0.00015 0.00024 0.00008 -0.00001 -0.00001 0.00007 -0.00039 0.00024 -0.00018 0.00011 0.00000 -0.00012 -0.00003 0.00022 0.00015 0.00012 -0.00010 0.00004 -0.00012 -0.00008 -0.00008 0.00004 0.00005 -0.00009 0.00003 0.00004 -0.00022 0.00018 0.00001 -0.00007 -0.00001 0.00011 -0.00004 0.00003 0.00003 0.00002 0.00010 -0.00016 0.00003 0.00001 0.00016 -0.00074 -0.00095 -0.00087 -0.00002 -0.00023 -0.00015 -0.00133 -0.00018 -0.00211 -0.00096 -0.00133 0.00102 -0.00054 0.00180 0.00034 0.00018 -0.00011 0.00041 0.00026 -0.00004 0.00059 0.00044 0.00014 0.00043 0.00062 0.00026 0.00031 0.00050 0.00014 0.00013 0.00031 -0.00005 0.00099 -0.00019 0.00109 -0.00009 0.00122 0.00004 0.00100 -0.00141 0.00095 -0.00146 0.00114 -0.00127 -0.00066 -0.00076 -0.00051 -0.00039 -0.00049 -0.00024 -0.00055 -0.00065 -0.00040 -0.00010 -0.00007 -0.00019 -0.00014 -0.00011 -0.00023 -0.00023 -0.00020 -0.00032 2.38196 2.38445 2.77958 1.87225 2.81795 2.69519 2.69064 2.90946 2.90957 2.09073 2.08699 2.88181 2.08395 2.09632 2.88098 2.09636 2.08398 2.91870 2.08520 2.08325 2.91115 2.09347 2.08851 2.08490 2.10188 1.89677 2.05427 2.04756 2.17973 1.90974 1.91931 1.92273 1.91919 1.92296 1.86967 1.97296 1.96315 1.92131 1.86352 1.87713 1.86005 1.97193 1.92073 1.96337 1.87733 1.86436 1.86050 1.95524 1.87268 1.86873 1.92294 1.92461 1.91819 2.10077 2.13684 2.04553 2.09846 2.13681 2.04786 1.94145 1.90106 1.91989 1.91026 1.90146 1.88898 1.95969 1.81867 1.93326 1.93348 1.92359 1.89175 -1.06355 3.12616 1.09529 -1.61818 2.55242 0.49388 1.46528 -0.64731 -2.70585 0.00334 3.13548 -3.07528 0.05686 -0.00540 -3.13567 3.07344 -0.05683 -0.93764 -3.04988 1.16189 1.17210 -0.94014 -3.01155 -3.05420 1.11674 -0.95468 0.93716 -1.16153 3.04992 -1.17265 3.01185 0.94010 3.05359 0.95490 -1.11684 -2.69311 0.45815 -0.52531 2.62594 1.46550 -1.66643 2.69516 -0.45803 -1.46469 1.66531 0.52715 -2.62604 -3.13438 -1.02739 1.04034 -1.05108 1.05591 3.12364 1.06936 -3.10683 -1.03911 3.12901 -1.12880 0.96477 1.02744 3.05281 -1.13680 -1.03491 0.99046 3.08404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000033 0.003497 0.000784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.217649e-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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 9 10 12 25 8 9 10 6 7 13 14 9 15 16 10 17 18 11 19 20 12 21 22 23 24 1.2603 1.2617 1.4709 0.9907 1.4912 1.4262 1.4238 1.5397 1.5397 1.1064 1.1044 1.5249 1.1028 1.1093 1.5246 1.1093 1.1028 1.5445 1.1034 1.1024 1.5405 1.1078 1.1052 1.1033 1.1122 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 9 6 6 6 7 7 13 5 5 5 9 9 15 5 5 5 10 10 17 4 4 4 11 11 19 1 1 4 2 2 4 8 8 8 12 12 21 3 3 3 11 11 23 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 9 10 10 7 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 4 6 6 4 7 7 12 21 22 21 22 22 11 23 24 23 24 24 108.6884 117.6944 117.3178 124.8926 109.413 109.9654 110.1778 109.9628 110.1858 107.1109 113.0376 112.4804 110.0834 106.7673 107.5742 106.559 112.9934 110.0431 112.4931 107.57 106.8217 106.5861 112.0183 107.2897 107.076 110.1744 110.2791 109.9091 120.3697 122.4297 117.1976 120.238 122.4282 117.3317 111.2493 108.9125 110.0008 109.4534 108.9459 108.2243 112.2843 104.2005 110.7662 110.7789 110.2075 108.3983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 15 15 16 16 5 5 17 17 18 18 4 4 4 19 19 19 20 20 20 8 8 8 21 21 21 22 22 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 23 24 11 19 20 11 19 20 1 6 1 6 2 7 2 7 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 4 1 4 1 4 2 4 2 4 2 4 12 21 22 12 21 22 12 21 22 3 23 24 3 23 24 3 23 -60.9388 179.1152 62.7467 -92.6723 146.2974 28.347 83.9555 -37.0749 -155.0253 0.2675 179.6601 -176.0793 3.3133 -0.2331 -179.7188 176.1262 -3.3595 -53.7419 -174.7555 66.5781 67.1328 -53.8808 -172.5472 -175.0269 63.9595 -54.707 53.6705 -66.5861 174.7323 -67.2059 172.5376 53.856 174.9507 54.6941 -63.9875 -154.3602 26.2606 -30.1604 150.4604 83.8974 -95.4818 154.3642 -26.1622 -83.975 95.4985 30.1382 -150.3883 -179.5489 -58.8212 59.6367 -60.2002 60.5275 178.9853 61.3012 -177.971 -59.5132 179.285 -64.6712 55.2881 58.8758 174.9197 -65.121 -59.2828 56.7611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:5,11,6,7,8,12,9,10,4,3,1,2/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:25O1O1ONCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s1s4s6;s2s4s7;s8;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.572435 0.000000 5.675420 5.200987 0.000000 2.286813 2.285695 4.927714 0.000000 3.632271 3.642131 7.619795 2.838730 0.000000 2.400442 4.149049 7.018554 2.509215 1.526259 0.000000 4.152647 2.399111 6.831004 2.511154 1.526230 2.508937 0.000000 2.743957 2.732562 3.787278 1.499046 4.317688 3.882456 3.880239 0.000000 1.212477 3.612472 5.750554 1.429975 2.531663 1.510853 2.940664 2.509195 0.000000 3.611468 1.213440 5.503562 1.428224 2.535415 2.936124 1.511089 2.502168 2.531525 0.000000 3.595253 3.176876 2.434050 2.494160 5.218018 4.685908 4.530907 1.532821 3.422874 3.191543 0.000000 4.616324 4.355055 1.433715 3.850364 6.660427 6.088825 5.993305 2.523509 4.713122 4.577816 1.530902 0.000000 3.829149 3.858529 8.018637 3.102267 1.110250 2.174125 2.174363 4.439827 2.860378 2.873331 5.586291 6.919102 0.000000 4.513906 4.520360 8.569336 3.904925 1.108763 2.173205 2.173160 5.397290 3.484276 3.486324 6.206224 7.681910 1.768993 0.000000 2.581718 5.153608 7.824578 3.381916 2.184589 1.112964 3.482298 4.622807 2.142942 3.948447 5.531975 6.841523 2.487466 2.542506 0.000000 2.886119 4.542156 7.004404 3.044958 2.187158 1.112549 2.842315 4.357211 2.140184 3.378991 4.824911 6.268927 3.101103 2.489441 1.763893 0.000000 4.575322 2.868098 6.816856 3.060928 2.186329 2.849865 1.112632 4.370223 3.403802 2.139087 4.678269 6.184798 3.099615 2.482282 3.871094 2.735223 0.000000 5.144147 2.586212 7.525697 3.375917 2.184136 3.481459 1.112943 4.609389 3.944230 2.142648 5.296803 6.685614 2.481756 2.547979 4.338448 3.868960 1.763656 0.000000 3.651425 2.495630 4.113800 2.130236 4.695040 4.571929 4.119104 1.114457 3.319260 2.657755 2.188467 2.803164 4.629005 5.787299 5.307720 5.169228 4.750332 4.609577 0.000000 2.298486 3.784503 4.099581 2.134099 4.745425 4.061249 4.630774 1.116075 2.562508 3.400138 2.192941 2.763779 4.759748 5.822098 4.569151 4.604509 5.170820 5.415356 1.804047 0.000000 4.340272 2.621416 2.681238 2.750332 5.197093 4.922190 4.220539 2.176097 3.887693 2.921730 1.109567 2.178430 5.645077 6.118057 5.896928 4.980998 4.239556 4.860147 2.522562 3.109818 0.000000 3.294179 3.822751 2.680160 2.726980 5.199584 4.417165 4.664384 2.186753 3.248069 3.562462 1.109025 2.168098 5.722604 6.102183 5.219556 4.344386 4.634736 5.574561 3.112550 2.573153 1.768414 0.000000 4.430180 5.161547 1.992689 4.221280 7.021643 6.262022 6.571294 2.865603 4.809739 5.201323 2.204546 1.107351 7.230747 8.053385 6.869277 6.469056 6.811442 7.343237 3.280825 2.654632 3.112990 2.510486 0.000000 5.217797 4.303296 2.075933 4.191114 6.985798 6.605233 6.239358 2.782286 5.228519 4.747399 2.201728 1.104521 7.112555 8.040386 7.367309 6.914940 6.550537 6.783108 2.604923 3.090869 2.581013 3.106637 1.809323 0.000000 6.136152 4.920506 0.977253 5.057840 7.631169 7.187995 6.674257 4.050592 6.025961 5.380970 2.643413 1.999306 8.072243 8.541834 8.084657 7.135846 6.587204 7.277583 4.260451 4.587380 2.467437 2.992940 2.838057 2.367632 0.000000 1.6319126 0.5217597 0.4266707 -10.02085 -9.94041 -9.93920 -9.92540 -9.92518 -9.92435 -9.89797 -1.00502 -0.99264 -0.93322 -0.86583 -0.76460 -0.70856 -0.68279 -0.62924 -0.58519 -0.58009 -0.54945 -0.48920 -0.46013 -0.45655 -0.44474 -0.42045 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AuxInfo=1/0/N:5,11,6,7,8,12,9,10,4,3,1,2/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:25O1O1ONCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s1s4s6;s2s4s7;s8;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659814 0.000000 5.593063 5.374753 0.000000 2.332360 2.329842 5.016851 0.000000 3.703473 3.703945 7.742975 2.849135 0.000000 2.444439 4.205630 7.083901 2.519403 1.539675 0.000000 4.206085 2.445185 6.993122 2.518868 1.539746 2.513434 0.000000 2.766217 2.753517 3.861007 1.491165 4.317325 3.885272 3.881191 0.000000 1.260349 3.655969 5.757571 1.426155 2.556107 1.524941 2.946303 2.496842 0.000000 3.655403 1.261655 5.644336 1.423784 2.555195 2.944548 1.524557 2.489864 2.526692 0.000000 3.472271 3.309362 2.500979 2.517117 5.265113 4.678133 4.614938 1.544487 3.358973 3.269092 0.000000 4.558984 4.419143 1.470880 3.876475 6.705038 6.110769 6.056027 2.546177 4.694868 4.622561 1.540453 0.000000 3.899365 3.899985 8.089232 3.074809 1.106394 2.181290 2.181319 4.395937 2.870162 2.869741 5.590209 6.911342 0.000000 4.574675 4.575505 8.703244 3.913782 1.104386 2.182502 2.182668 5.395985 3.504211 3.503470 6.257506 7.731902 1.778423 0.000000 2.578634 5.199502 7.812337 3.358441 2.210250 1.102786 3.494384 4.583421 2.124115 3.944546 5.458176 6.801327 2.518329 2.582973 0.000000 2.905335 4.562834 7.078440 3.048355 2.184987 1.109312 2.812114 4.361812 2.139524 3.358881 4.816163 6.302073 3.098057 2.491816 1.773138 0.000000 4.563218 2.906427 6.982826 3.048043 2.184551 2.811621 1.109334 4.358262 3.360637 2.139150 4.751659 6.246389 3.097734 2.491310 3.842002 2.656128 0.000000 5.199835 2.579864 7.668377 3.357503 2.210481 3.494462 1.102801 4.577083 3.946093 2.124512 5.363446 6.715245 2.518408 2.583529 4.374430 3.842702 1.773480 0.000000 3.733569 2.418892 4.160368 2.102181 4.679206 4.574459 4.070485 1.103430 3.328388 2.587835 2.185980 2.796961 4.595125 5.763688 5.295952 5.146068 4.677670 4.523393 0.000000 2.347130 3.768577 4.175135 2.098619 4.696864 4.047541 4.591045 1.102378 2.549845 3.349602 2.186528 2.807006 4.644998 5.775918 4.504445 4.625365 5.134048 5.334621 1.805888 0.000000 4.193695 2.790211 2.749683 2.752042 5.240466 4.878926 4.304125 2.173006 3.789122 3.007424 1.107847 2.176476 5.671598 6.162576 5.802347 4.900586 4.294276 4.947522 2.513997 3.091585 0.000000 3.058971 4.025697 2.743845 2.774206 5.285008 4.421910 4.822472 2.185073 3.160627 3.702052 1.105186 2.167935 5.739372 6.203247 5.124104 4.384018 4.809990 5.718263 3.099395 2.523730 1.792924 0.000000 4.373013 5.176431 2.043752 4.217543 7.032599 6.281344 6.603406 2.841451 4.788297 5.205404 2.190005 1.103287 7.160589 8.076840 6.817108 6.538529 6.866081 7.327370 3.216291 2.655513 3.097676 2.494372 0.000000 5.188419 4.249335 2.135547 4.155694 6.959358 6.580002 6.207013 2.760907 5.184635 4.699285 2.189439 1.112213 7.046191 8.013046 7.301866 6.886638 6.510832 6.709069 2.552311 3.112696 2.554173 3.094321 1.796900 0.000000 6.023115 5.091648 0.990675 5.121824 7.733897 7.213052 6.815964 4.107336 5.995334 5.507851 2.691001 2.019589 8.142130 8.651524 8.041456 7.143417 6.719162 7.413867 4.299607 4.645193 2.520713 3.045491 2.875975 2.415027 0.000000 1.6087617 0.5132158 0.4183511 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4541 LenP2D= 15720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.55D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -592.018564666177 -591.867647968114 0.150916698063 -592.252943246117 -0.385295278003 -592.324083430204 -0.071140184087 -592.341027823235 -0.016944393032 -592.344231805897 -0.003203982661 -592.344325878117 -0.000094072220 -592.344330178926 -0.000004300809 -592.344380914285 -0.000050735359 -592.344380392501 0.000000521784 -592.344381203894 -0.000000811393 -592.344381236546 -0.000000032652 -592.344381260524 -0.000000023978 -592.344381261292 -0.000000000768 -592.344381261418 -0.000000000126 -592.344381261425 -0.000000000007 -592.344381261 16 5.900277367073e+02 -2.840893439564e+03 9.304319837945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56981785e+00 -5.30737994e-01 2.60314878e-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 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029472207 0.062683421 -0.017836481 -0.037196207 -0.060758423 -0.008390305 -0.021248030 0.007056345 0.015760448 0.002945129 0.000406226 -0.003331755 0.011866468 -0.000769683 -0.001155748 0.011523450 0.008614471 0.004186709 0.010553451 -0.008721191 0.005169749 0.005946166 -0.000227719 -0.006771164 0.019570959 -0.050635333 0.013103308 0.025306948 0.051228534 0.004701399 0.002287486 0.001210338 0.000886714 0.001357929 0.005229401 -0.001800145 -0.002106205 0.000250757 0.001510006 -0.002113782 0.000079104 -0.000250777 -0.006123222 -0.003222692 0.000091903 -0.001265188 -0.002522377 -0.001485827 -0.001139639 0.002322970 -0.001835743 -0.005671942 0.003658693 -0.000232090 0.001647188 0.003115947 0.005302117 0.003985750 -0.006043619 0.006100387 -0.001109629 -0.000825905 -0.003334240 -0.001388700 0.001323143 -0.003585575 0.005526073 -0.002666570 -0.003766645 0.004697841 -0.000877388 -0.007292158 0.001619915 -0.009908450 0.004255911 0.062683421 0.015777965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -592.354533420892 -592.354557535686 -0.000024114793 -592.354556307114 0.000001228572 -592.354557878016 -0.000001570902 -592.354557910638 -0.000000032622 -592.354557926129 -0.000000015491 -592.354557926525 -0.000000000396 -592.354557926567 -0.000000000042 -592.354557926578 -0.000000000011 -592.354557927 9 5.895778064695e+02 -2.828296056746e+03 9.243721252973e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763213 -18.762947 -18.755750 -14.065038 -10.027050 -10.026913 -9.943314 -9.940673 -9.929637 -9.929365 -9.928172 -9.900993 -0.984932 -0.967381 -0.921586 -0.870332 -0.764949 -0.710419 -0.684415 -0.633172 -0.593119 -0.581005 -0.549567 -0.489301 -0.458796 -0.456147 -0.443010 -0.419438 -0.415897 -0.408635 -0.401213 -0.392726 -0.373331 -0.366636 -0.359820 -0.346459 -0.332454 -0.331021 -0.323737 -0.315712 -0.303340 -0.274307 -0.248192 -0.234386 -0.219697 -0.214584 -0.081995 -0.026957 0.039167 0.056221 0.083985 0.087077 0.092404 0.107982 0.118346 0.120642 0.124493 0.136687 0.142520 0.144735 0.147959 0.164675 0.168910 0.176101 0.185488 0.188498 0.201281 0.207543 0.211990 0.222666 0.234386 0.243817 0.255031 0.258461 0.262576 0.292338 0.294140 0.306909 0.314849 0.328056 0.346177 0.357781 0.371006 0.375067 0.387403 0.395540 0.405341 0.423051 0.430573 0.450112 0.459295 0.477397 0.492760 0.507237 0.510485 0.563495 0.595104 0.606403 0.643298 0.663565 0.672287 0.711012 0.745796 0.772071 0.780461 0.798954 0.832095 0.849471 0.853773 0.875560 0.888902 0.911282 0.915064 0.955274 0.980404 0.981796 1.005886 1.040503 1.060464 1.074808 1.090252 1.100702 1.134767 1.148199 1.150732 1.192252 1.228266 1.313426 1.333180 1.357872 1.519006 1.636335 1.659795 1.709383 22.348482 22.429909 22.482199 22.547532 22.575267 22.619491 22.636627 22.649113 31.487664 41.485431 41.534845 41.542444 29.117027 29.117003 29.119111 22.044732 15.957742 15.957908 15.960197 15.958091 15.955694 15.955740 15.957904 15.956852 2.383728 2.619205 2.543074 2.246789 1.383096 1.521449 1.653754 1.604367 1.788334 1.515063 1.415309 1.191520 1.286992 1.237877 1.421479 1.512361 1.200228 1.133435 1.509223 1.886519 2.126238 1.485091 1.340663 1.572093 1.563978 1.285024 1.563215 1.303088 1.332072 2.005898 2.115628 2.283470 2.454069 2.246573 2.172420 2.104120 1.492734 1.403586 1.282332 1.343249 1.315717 1.234344 1.147846 1.311221 1.284603 1.529055 1.235673 1.136165 1.781060 1.560129 2.076353 1.823257 1.377488 1.417796 1.524474 1.365603 1.440449 1.593638 1.653870 1.540756 1.226736 1.503163 1.303311 1.638797 1.286658 1.368939 1.891577 1.524796 2.305057 2.064638 2.002670 1.578104 2.374353 1.594586 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-0.02588 -0.00307 0.02606 -0.07252 -0.00725 0.00557 0.01097 0.04780 0.05855 -0.02079 0.13643 0.03679 -0.09965 0.17771 0.10306 -0.36391 0.08846 0.04601 -0.05851 0.06390 -0.16941 0.10030 -0.20305 0.44389 0.03076 -0.18211 0.10517 -0.05234 -0.03814 -0.52190 0.26735 0.87257 0.40277 0.05042 0.00885 0.03883 0.06926 -0.03754 -0.04400 -0.08416 -0.03139 -0.34886 0.18393 0.05081 -0.08081 0.15927 -0.46820 0.06388 -0.20474 0.00141 0.00107 0.00410 0.00198 0.00646 0.00070 -0.00139 0.00302 -0.00120 -0.02001 0.00083 -0.00263 0.00001 -0.00005 0.00071 0.00004 0.00021 0.00009 0.00050 0.00046 0.00022 0.00017 0.00009 -0.00038 0.00020 0.00003 0.01350 -0.00413 0.00176 -0.01390 0.00049 -0.02650 -0.00373 -0.02901 0.04910 0.02947 0.05146 0.02761 -0.09554 0.00544 0.05544 0.00767 -0.05982 0.03347 -0.01010 -0.00140 -0.03812 0.02630 -0.01131 0.03414 -0.00222 0.03347 -0.00300 0.12297 -0.02556 0.01213 -0.00307 0.01119 0.00021 -0.02077 0.90143 0.33146 -0.22436 -0.45964 -0.20037 -0.10594 0.55324 -0.17174 0.71598 0.09464 -0.26792 -0.15621 0.03252 0.06901 -0.63684 0.06656 0.14676 -0.04305 -0.06503 0.08185 0.32028 -0.05321 -0.07885 0.16438 -0.01396 -0.14515 0.08307 -0.00642 0.33932 -0.15652 -0.10114 -0.16032 -0.04175 -0.12611 -0.02800 -0.54726 -0.14185 0.10523 0.29910 0.04331 -0.18065 0.01209 -0.06990 0.11180 -0.07940 0.01473 0.18641 0.19232 -0.12956 -0.07821 -0.00762 -0.03000 0.15524 0.03408 0.15710 -0.10674 0.16335 0.38248 -0.36252 1.21490 -1.27595 0.57313 0.06583 0.08727 -0.16926 0.09391 0.58960 -0.63366 -0.44207 0.22629 -0.02208 0.10458 0.02871 0.12960 -0.04609 -0.05942 0.26987 -0.18117 0.08561 0.20471 -0.09139 -0.03597 0.06206 0.25995 -0.10228 0.17221 -0.01496 0.00406 -0.01146 -0.00434 -0.00244 0.00088 -0.00052 0.03133 -0.00162 -0.02735 0.00333 -0.00086 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85915 0.97614 0.86047 1.23395 1.11354 1.02527 0.37655 0.27937 0.36954 1.13253 0.85915 0.97520 0.86192 1.22165 1.12065 1.03140 0.36758 0.28666 0.37566 1.13238 0.85947 0.94912 0.90550 1.18680 1.13711 1.10654 0.45954 0.35132 0.34558 1.15931 0.83088 0.83121 0.72532 0.99045 0.97138 1.09696 0.16618 0.02452 0.39295 1.17426 0.81430 0.72151 0.63189 0.90063 0.84188 0.92580 0.16241 0.02617 0.21518 1.17423 0.81419 0.72508 0.64778 0.85362 0.91696 0.92122 0.10494 0.13580 0.19393 1.17423 0.81419 0.72480 0.64929 0.85186 0.92136 0.91872 0.09819 0.14777 0.19041 1.17430 0.81424 0.73292 0.64764 0.74527 0.99228 0.90127 0.01580 0.18721 0.14661 1.17461 0.81410 0.79761 0.26418 0.89303 0.82939 0.73735 0.08079 0.05346 0.15544 1.17460 0.81410 0.79718 0.26578 0.89538 0.82773 0.73766 0.07347 0.05639 0.15456 1.17429 0.81423 0.72874 0.60339 0.85295 0.93808 0.87723 0.04103 0.19978 0.15813 1.17442 0.81426 0.74160 0.61263 0.80156 0.96739 0.80873 0.07259 0.24592 0.08540 0.51199 0.26164 0.51295 0.25696 0.50777 0.22990 0.50589 0.25669 0.50599 0.25743 0.50781 0.23038 0.50946 0.25042 0.50847 0.24427 0.51185 0.26828 0.51083 0.25042 0.51621 0.26148 0.51463 0.29925 0.49080 0.17750 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 O O O N C C C C C C C C H H H H H H H H H H H H H -0.226520 -0.232414 -0.433373 -0.189145 -0.414020 -0.487738 -0.490811 -0.357553 0.200058 0.203151 -0.387852 -0.324498 0.226374 0.230083 0.262325 0.237419 0.236578 0.261810 0.240120 0.247259 0.219869 0.238743 0.222314 0.186121 0.331699 0.00000 1.69745196e+00 -5.19316159e-01 2.44733395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3145 -1.3200 0.6221 4.5546 -72.0262 -85.5637 -67.8037 5.6490 4.2558 -1.8146 3.1050 -10.4325 7.3275 5.6490 4.2558 -1.8146 114.4693 -0.6941 2.3278 -2.4244 -26.8380 -6.4837 -0.1639 -2.8854 7.0210 10.7373 -2866.4317 -828.2594 -192.7998 107.4837 46.0834 -16.8405 14.8804 -11.0953 9.0790 -467.5902 -415.5761 -144.3359 -43.2019 -5.7349 8.2944 0 -592.3545579 8.961E-9 7.207E-5 2.3085092,-7.7563121,5.4478029,4.1998814,3.1640462,-1.3490875 C01 [X(C8H13N1O3)] 1.697452 -0.5193162 0.2447334 @ -0.000086701 0.000162561 -0.000104416 -0.000158948 -0.000151011 0.000057298 -0.000022818 0.000072162 -0.000035269 -0.000075497 0.000027960 0.000002325 -0.000062271 0.000005165 -0.000049290 0.000124414 -0.000025224 -0.000050522 0.000045284 0.000017397 0.000078203 -0.000012651 -0.000033272 0.000023720 0.000063193 -0.000121582 0.000251343 0.000267950 0.000107423 -0.000237441 0.000035419 -0.000007939 0.000065696 0.000000860 0.000005282 0.000019124 -0.000022524 0.000002306 0.000010961 -0.000014232 -0.000001191 0.000029636 0.000011295 -0.000004832 -0.000008461 -0.000047911 -0.000012387 0.000007018 -0.000008818 -0.000000498 0.000006036 -0.000006807 0.000002570 -0.000033729 -0.000004339 0.000007048 -0.000016977 -0.000012699 0.000029588 -0.000006808 -0.000020256 0.000001608 -0.000009973 0.000003441 0.000002020 0.000002424 -0.000004809 -0.000003773 0.000001113 -0.000020637 -0.000007805 -0.000035495 0.000030065 -0.000073575 0.000033483 158.09049999999996 AuxInfo=1/0/N:5,11,6,7,8,12,9,10,4,3,1,2/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:25O1O1ONCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s1s4s6;s2s4s7;s8;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000281638 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:5,11,6,7,8,12,9,10,4,3,1,2/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:25O1O1ONCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s1s4s6;s2s4s7;s8;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4669.inp" -scrdir="/scratch/" chk=000281638-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 000281638 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000249 0.000074 0.026998 0.010799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.588844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.9915762998 146 340 146 46 46 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 25 25 25 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 0 158.09049999999996 AuxInfo=1/0/N:5,11,6,7,8,12,9,10,4,3,1,2/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:25O1O1ONCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s1s4s6;s2s4s7;s8;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659814 0.000000 5.593062 5.374753 0.000000 2.332360 2.329842 5.016850 0.000000 3.703473 3.703946 7.742975 2.849135 0.000000 2.444440 4.205630 7.083900 2.519404 1.539675 0.000000 4.206085 2.445186 6.993122 2.518868 1.539747 2.513434 0.000000 2.766217 2.753517 3.861006 1.491165 4.317325 3.885272 3.881192 0.000000 1.260350 3.655969 5.757570 1.426155 2.556107 1.524941 2.946303 2.496842 0.000000 3.655403 1.261655 5.644336 1.423784 2.555195 2.944547 1.524556 2.489864 2.526692 0.000000 3.472270 3.309361 2.500979 2.517116 5.265113 4.678132 4.614938 1.544487 3.358973 3.269091 0.000000 4.558983 4.419143 1.470879 3.876474 6.705038 6.110768 6.056027 2.546176 4.694868 4.622561 1.540454 0.000000 3.899366 3.899986 8.089232 3.074810 1.106394 2.181291 2.181320 4.395938 2.870163 2.869741 5.590209 6.911343 0.000000 4.574675 4.575506 8.703244 3.913782 1.104385 2.182502 2.182668 5.395985 3.504211 3.503470 6.257506 7.731902 1.778423 0.000000 2.578635 5.199502 7.812336 3.358442 2.210250 1.102786 3.494385 4.583421 2.124115 3.944545 5.458176 6.801327 2.518329 2.582973 0.000000 2.905335 4.562834 7.078440 3.048355 2.184988 1.109312 2.812115 4.361812 2.139523 3.358881 4.816163 6.302073 3.098058 2.491817 1.773138 0.000000 4.563218 2.906427 6.982826 3.048043 2.184551 2.811620 1.109333 4.358262 3.360637 2.139150 4.751659 6.246389 3.097734 2.491310 3.842002 2.656128 0.000000 5.199835 2.579864 7.668377 3.357503 2.210482 3.494462 1.102801 4.577084 3.946093 2.124512 5.363445 6.715244 2.518408 2.583529 4.374430 3.842703 1.773481 0.000000 3.733569 2.418892 4.160367 2.102181 4.679206 4.574458 4.070485 1.103430 3.328388 2.587836 2.185979 2.796961 4.595125 5.763688 5.295952 5.146067 4.677670 4.523392 0.000000 2.347129 3.768577 4.175135 2.098619 4.696864 4.047541 4.591045 1.102379 2.549845 3.349603 2.186529 2.807006 4.644998 5.775918 4.504445 4.625365 5.134048 5.334621 1.805888 0.000000 4.193694 2.790210 2.749683 2.752041 5.240467 4.878925 4.304125 2.173005 3.789122 3.007424 1.107847 2.176475 5.671598 6.162576 5.802347 4.900586 4.294276 4.947521 2.513996 3.091585 0.000000 3.058970 4.025696 2.743844 2.774205 5.285008 4.421910 4.822471 2.185072 3.160627 3.702052 1.105185 2.167934 5.739373 6.203247 5.124105 4.384018 4.809990 5.718263 3.099394 2.523730 1.792924 0.000000 4.373013 5.176430 2.043752 4.217542 7.032599 6.281344 6.603406 2.841451 4.788297 5.205405 2.190005 1.103287 7.160590 8.076840 6.817108 6.538529 6.866081 7.327370 3.216290 2.655514 3.097676 2.494372 0.000000 5.188418 4.249334 2.135547 4.155693 6.959358 6.580002 6.207012 2.760906 5.184634 4.699285 2.189439 1.112213 7.046191 8.013045 7.301866 6.886638 6.510832 6.709068 2.552310 3.112696 2.554172 3.094320 1.796900 0.000000 6.023114 5.091648 0.990675 5.121824 7.733898 7.213052 6.815965 4.107336 5.995334 5.507852 2.691001 2.019588 8.142130 8.651525 8.041456 7.143417 6.719162 7.413867 4.299606 4.645193 2.520713 3.045491 2.875974 2.415026 0.000000 C8H13NO3 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 0 158.09049999999996 AuxInfo=1/0/N:5,11,6,7,8,12,9,10,4,3,1,2/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:25O1O1ONCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s1s4s6;s2s4s7;s8;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6087619 0.5132158 0.4183512 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= 4851 NPrTT= 24601 LenC2= 4541 LenP2D= 15720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.55D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -592.022163971116 -591.781229533317 0.240934437799 -592.253509742050 -0.472280208732 -592.337723269714 -0.084213527665 -592.350971739399 -0.013248469685 -592.354462333047 -0.003490593648 -592.354552085666 -0.000089752619 -592.354557505655 -0.000005419989 -592.354592422714 -0.000034917060 -592.354589291733 0.000003130981 -592.354592776024 -0.000003484291 -592.354592852113 -0.000000076089 -592.354592859152 -0.000000007039 -592.354592860401 -0.000000001250 -592.354592860485 -0.000000000084 -592.354592860482 0.000000000003 -592.354592860 16 5.895777125019e+02 -2.828296070835e+03 9.243721891726e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178142. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.90D-15 1.28D-09 XBig12= 2.16D+02 1.03D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.90D-15 1.28D-09 XBig12= 1.20D+02 2.35D+00. 75 vectors produced by pass 2 Test12= 5.90D-15 1.28D-09 XBig12= 2.04D-01 6.86D-02. 75 vectors produced by pass 3 Test12= 5.90D-15 1.28D-09 XBig12= 9.03D-05 1.36D-03. 43 vectors produced by pass 4 Test12= 5.90D-15 1.28D-09 XBig12= 3.98D-09 7.45D-06. 3 vectors produced by pass 5 Test12= 5.90D-15 1.28D-09 XBig12= 2.09D-13 6.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.119 0.799 109.163 5.218 -1.141 75.082 158.339 2.886 234.769 9.663 -0.478 124.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT842.200S 2018-04-25T17:38:13.000+02:00 -18.76321 -18.76295 -18.75575 -14.06503 -10.02705 -10.02691 -9.94331 -9.94067 -9.92964 -9.92937 -9.92818 -9.90099 -0.98493 -0.96738 -0.92159 -0.87033 -0.76495 -0.71042 -0.68441 -0.63317 -0.59312 -0.58101 -0.54957 -0.48930 -0.45880 -0.45615 -0.44301 -0.41944 -0.41590 -0.40863 -0.40121 -0.39272 -0.37333 -0.36664 -0.35982 -0.34646 -0.33245 -0.33102 -0.32374 -0.31571 -0.30334 -0.27431 -0.24819 -0.23438 -0.21969 -0.21458 -0.08199 -0.02695 0.03917 0.05622 0.08399 0.08708 0.09240 0.10798 0.11834 0.12064 0.12449 0.13668 0.14252 0.14473 0.14796 0.16467 0.16891 0.17610 0.18549 0.18849 0.20128 0.20754 0.21199 0.22267 0.23438 0.24381 0.25503 0.25846 0.26257 0.29234 0.29413 0.30691 0.31485 0.32805 0.34618 0.35778 0.37101 0.37507 0.38740 0.39554 0.40534 0.42306 0.43056 0.45011 0.45930 0.47739 0.49276 0.50723 0.51048 0.56349 0.59511 0.60641 0.64331 0.66357 0.67229 0.71101 0.74579 0.77207 0.78046 0.79895 0.83209 0.84947 0.85377 0.87556 0.88890 0.91128 0.91505 0.95527 0.98041 0.98179 1.00589 1.04050 1.06047 1.07481 1.09026 1.10070 1.13476 1.14820 1.15073 1.19225 1.22827 1.31343 1.33318 1.35787 1.51900 1.63633 1.65980 1.70938 22.34848 22.42991 22.48219 22.54753 22.57526 22.61948 22.63662 22.64911 31.48767 41.48543 41.53485 41.54245 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 O O O N C C C C C C C C H H H H H H H H H H H H H -0.226527 -0.232414 -0.433366 -0.189142 -0.414030 -0.487736 -0.490927 -0.357694 0.200097 0.203227 -0.387866 -0.324530 0.226386 0.230096 0.262321 0.237416 0.236609 0.261834 0.240157 0.247287 0.219883 0.238760 0.222329 0.186129 0.331700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.226527 -0.232414 -0.101665 -0.189142 0.042452 0.012002 0.007516 0.129750 0.200097 0.203227 0.070776 0.083928 0.00000 1.68442127e+00 -5.70817531e-01 2.19524968e-01 1.15118779e+02 7.99430855e-01 1.09163282e+02 5.21834228e+00 -1.14107180e+00 7.50822872e+01 -7.4157 -6.8218 -0.0006 -0.0005 -0.0001 6.3652 36.3677 61.1459 72.1217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3112 61.1417 72.1136 89.0914 109.1692 120.5614 215.9899 237.5370 294.8393 318.4895 352.5605 418.0982 436.2596 437.9914 485.5373 542.6697 551.2676 597.7095 644.8153 709.1435 761.2912 846.2130 857.2691 879.4358 920.2468 951.6647 969.6899 1040.4869 1052.3489 1060.5379 1064.5208 1091.8556 1100.4010 1130.8261 1158.7111 1202.3257 1247.4439 1256.5604 1268.3860 1293.1628 1310.7557 1321.8211 1326.3042 1336.1675 1346.2485 1354.9305 1381.7236 1386.6518 1441.7673 1446.9610 1452.8695 1467.9619 1480.1711 1483.8167 1587.7885 1631.2078 2951.3039 2985.0336 2987.2638 2992.6971 3006.2512 3035.7666 3053.9520 3067.1245 3077.4284 3078.7427 3082.5851 3105.5539 3560.8121 5.8336 4.8361 1.7364 2.7502 4.1877 4.0253 3.5238 2.8285 2.5794 1.2761 2.5799 5.8116 4.0697 4.1252 4.2598 4.3491 2.6322 3.5079 5.6081 3.2947 1.1320 1.3714 1.5424 2.3333 2.5430 2.5169 4.1918 3.3719 2.8121 2.0448 1.8436 3.8634 1.5349 1.5671 1.6944 1.4921 1.2738 1.6106 1.3829 1.1052 4.1540 1.3727 1.6184 1.3913 1.3225 1.5736 1.3847 1.2500 1.0789 1.0920 1.0921 1.0762 1.0861 1.0907 11.1584 9.6522 1.0688 1.0682 1.0670 1.0610 1.0612 1.0598 1.0947 1.1002 1.0997 1.0936 1.0965 1.1059 1.0662 0.0045 0.0107 0.0053 0.0129 0.0294 0.0345 0.0969 0.0940 0.1321 0.0763 0.1889 0.5985 0.4563 0.4663 0.5917 0.7546 0.4713 0.7384 1.3738 0.9762 0.3866 0.5786 0.6678 1.0632 1.2689 1.3430 2.3223 2.1508 1.8349 1.3551 1.2309 2.7137 1.0951 1.1807 1.3404 1.2708 1.1679 1.4984 1.3109 1.0889 4.2050 1.4131 1.6773 1.4635 1.4122 1.7021 1.5575 1.4161 1.3214 1.3470 1.3582 1.3664 1.4020 1.4149 16.5744 15.1320 5.4852 5.6077 5.6101 5.5987 5.6508 5.7543 6.0153 6.0977 6.1361 6.1075 6.1390 6.2841 7.9649 0.2520 4.4722 3.8444 0.1392 10.4283 4.0187 1.3493 2.9604 38.9987 134.7530 8.0811 30.4808 3.0814 2.5025 0.2233 11.0288 12.3332 8.7824 2.6399 5.9410 12.9645 4.3740 0.7005 10.2109 9.1293 30.8377 63.8140 15.0962 28.6318 6.7730 55.1289 1.1129 23.1510 99.9008 45.5772 5.5716 7.1736 70.3296 37.1753 0.6751 146.0825 5.1100 7.0656 28.8714 9.0946 57.1007 8.9794 23.1513 5.9460 39.7049 6.9645 2.6087 14.9449 9.3919 390.3155 52.9271 65.9185 7.7540 6.6749 15.9709 37.1258 20.5130 9.3889 31.4567 30.1479 10.2012 12.4166 7.7337 7.4345 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.20 -0.11 0.09 0.18 -0.12 -0.06 0.01 0.34 0.02 0.00 -0.10 -0.02 0.01 0.12 0.00 -0.11 0.03 0.06 0.11 0.03 -0.06 0.00 -0.18 -0.03 -0.11 -0.06 0.05 0.10 -0.07 -0.05 0.01 -0.01 -0.01 0.01 0.08 0.00 0.01 0.19 0.01 0.01 0.18 0.01 -0.18 0.10 0.12 -0.13 -0.03 0.07 0.12 -0.04 -0.07 0.19 0.08 -0.11 0.01 -0.27 0.08 0.00 -0.25 -0.16 -0.06 0.02 0.06 0.08 0.03 -0.08 0.12 0.04 -0.13 -0.10 0.00 0.10 -0.09 0.38 0.13 -0.03 -0.01 0.20 -0.01 -0.01 0.21 -0.12 0.00 -0.20 0.00 -0.01 0.10 0.03 0.01 -0.26 0.10 0.00 -0.14 0.09 0.01 -0.10 0.00 -0.01 0.10 0.01 -0.01 0.07 0.02 0.00 0.09 -0.06 -0.02 0.04 -0.01 0.03 -0.08 -0.15 0.00 -0.29 0.11 0.01 -0.42 0.04 0.01 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