Gaussian 09 GINC-KIMIK2025 CBGUSER 000193868 EM64L-G09RevD.01 21-Oct-2017 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 166.11249999999995 0 1 AuxInfo=1/0/N:13,8,11,12,7,9,4,6,5,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,12.1/rA:28OO1NCC3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s3s7;s1s2s5;s6;s1;s12;s4;s7;s8;s8;s8;s3;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27711.inp" -scrdir="/scratch/" chk=000193868.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 000193868 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 4 5 5 6 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 10 12 10 6 9 19 5 7 8 14 6 10 11 9 15 16 17 18 20 21 22 23 13 24 25 26 27 28 1.3861 1.4597 1.2206 1.4003 1.4245 1.0121 1.5192 1.5088 1.5382 1.1239 1.3713 1.4562 1.4923 1.3416 1.0862 1.0932 1.0944 1.0985 1.0908 1.1153 1.0984 1.0977 1.5161 1.1049 1.1047 1.0952 1.0968 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 9 5 5 5 7 7 8 4 4 6 3 3 5 4 4 9 4 4 4 16 16 17 3 3 7 1 1 2 6 6 6 21 21 22 1 1 1 13 13 24 12 12 12 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 13 13 13 13 13 13 12 9 19 19 7 8 14 8 14 14 6 10 10 5 11 11 9 15 15 16 17 18 17 18 18 7 20 20 2 5 5 21 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 117.451 120.8309 120.3188 118.7633 112.1101 110.445 107.9374 109.131 108.5929 108.5374 121.7658 116.7275 121.5023 120.5401 113.7801 125.6712 122.6731 115.6114 121.7002 111.6246 111.4379 110.1824 108.0346 107.7199 107.6783 120.7929 114.8968 124.3067 119.2944 111.2187 129.4766 111.5681 112.3441 112.6103 105.6426 105.7154 108.5079 109.7857 108.8646 100.8852 112.4387 113.2218 110.9692 111.5674 111.4934 110.744 108.0604 107.6307 107.1486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 9 9 19 19 6 6 19 19 7 7 8 8 14 14 5 5 8 8 14 14 5 5 5 7 7 7 14 14 14 4 4 10 10 4 4 6 6 3 3 3 5 5 5 4 4 15 15 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 12 12 12 6 6 6 6 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 13 13 13 13 2 5 13 24 25 5 11 5 11 7 20 7 20 6 10 6 10 6 10 9 15 9 15 9 15 16 17 18 16 17 18 16 17 18 3 11 3 11 1 2 1 2 21 22 23 21 22 23 3 20 3 20 26 27 28 26 27 28 26 27 28 -1.7289 179.3315 -79.8305 43.6454 160.4414 4.0379 -174.9565 -179.3952 1.6103 -5.5488 173.7907 177.8319 -2.8286 -12.2243 168.532 109.7119 -69.5318 -131.7783 48.9779 10.8446 -170.5585 -111.8392 66.7577 130.0141 -51.389 -179.8724 -58.9788 60.488 -56.1969 64.6967 -175.8364 61.9847 -177.1217 -57.6549 5.4479 -175.6848 -175.3443 3.523 -9.2565 171.9416 171.4976 -7.3042 -176.6075 64.9714 -57.914 4.4585 -113.9625 123.1521 -2.6345 178.0908 178.8526 -0.4221 -171.9301 -51.0048 68.2043 66.7159 -172.3587 -53.1497 -60.0461 60.8792 -179.9118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5577 LenP2D= 19010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00261 0.00323 0.00334 0.00606 0.01067 0.01340 0.01369 0.01482 0.01699 0.01894 0.01935 0.01979 0.02279 0.05066 0.05137 0.05225 0.05526 0.05561 0.05631 0.05655 0.05783 0.06373 0.06742 0.07086 0.07236 0.11628 0.13731 0.13988 0.15116 0.15738 0.15877 0.15939 0.15979 0.16004 0.16011 0.16032 0.16106 0.16146 0.16269 0.16576 0.18377 0.22053 0.22393 0.23751 0.24799 0.25340 0.28064 0.29210 0.30024 0.30729 0.31030 0.31100 0.31689 0.32544 0.33170 0.33211 0.33621 0.33648 0.33854 0.34016 0.34040 0.34214 0.34304 0.34415 0.34696 0.35051 0.35469 0.38535 0.39445 0.42627 0.43508 0.44807 0.45593 0.50180 0.55315 0.72727 0.86970 RFO step: Lambda=-3.93527710D-09. 1 2 0.00047454 0.00000036 0.00000035 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.68348 2.81108 2.39607 2.63554 2.67056 1.92557 2.91275 2.87676 2.94948 2.08940 2.63361 2.76880 2.86255 2.56857 2.06927 2.09193 2.08813 2.08680 2.06626 2.08131 2.08520 2.09123 2.89655 2.08699 2.08400 2.09080 2.08670 2.08400 2.02274 2.12837 2.06056 2.08104 1.92762 1.94173 1.89160 1.92543 1.91207 1.86386 2.11675 2.08108 2.08465 2.08115 2.00241 2.19904 2.12409 2.07432 2.08314 1.93193 1.92925 1.92184 1.88740 1.89139 1.90110 2.10499 2.02010 2.15750 2.10969 1.93781 2.23559 1.94137 1.93553 1.93433 1.84000 1.90823 1.90172 1.93635 1.89984 1.81287 1.93509 1.95197 1.92368 1.91859 1.93578 1.92846 1.88888 1.88948 1.90158 -0.00147 -3.12917 -1.52219 0.61172 2.66105 0.16604 -2.94083 3.13227 0.02540 -0.18982 2.91581 3.12913 -0.04843 -0.39111 2.79100 1.75325 -1.34782 -2.48580 0.69632 0.37124 -2.83216 -1.78260 1.29718 2.45358 -0.74983 3.13479 -1.05758 1.04379 -1.00278 1.08804 -3.09378 1.07383 -3.11854 -1.01717 0.14703 -3.03354 -3.03516 0.06745 -0.08495 3.07179 3.09641 -0.03003 -2.25520 1.98620 -0.12837 0.92384 -1.11794 3.05067 -0.10841 3.07208 3.09530 -0.00739 -3.06418 -0.97596 1.13466 1.10573 -3.08923 -0.97861 -1.04898 1.03924 -3.13333 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00000 -0.00003 0.00003 0.00007 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00012 0.00009 0.00008 0.00006 0.00008 0.00006 0.00013 0.00002 0.00010 -0.00009 -0.00008 -0.00005 -0.00004 -0.00013 -0.00008 -0.00012 -0.00008 -0.00012 -0.00007 0.00010 0.00009 0.00008 0.00007 0.00009 0.00008 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00005 -0.00003 0.00000 -0.00008 0.00027 0.00024 0.00032 0.00029 -0.00136 -0.00140 -0.00131 -0.00128 -0.00131 -0.00123 0.00000 -0.00001 0.00001 0.00000 0.00013 0.00013 0.00012 0.00014 0.00014 0.00013 0.00013 0.00013 0.00012 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00006 -0.00003 0.00003 -0.00002 0.00004 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00012 0.00016 -0.00035 -0.00043 -0.00038 -0.00001 -0.00008 -0.00008 -0.00015 0.00001 0.00006 0.00009 0.00013 0.00005 0.00006 0.00004 0.00005 0.00003 0.00004 -0.00004 -0.00010 -0.00005 -0.00010 -0.00002 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00004 0.00004 -0.00003 0.00001 -0.00002 0.00002 -0.00021 -0.00021 -0.00025 -0.00029 -0.00029 -0.00033 0.00001 -0.00003 0.00007 0.00002 -0.00002 -0.00001 -0.00003 0.00007 0.00008 0.00006 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00003 0.00005 0.00005 -0.00003 -0.00007 -0.00002 0.00003 -0.00003 0.00005 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00024 0.00025 -0.00027 -0.00036 -0.00031 0.00005 0.00005 -0.00006 -0.00006 -0.00007 -0.00002 0.00004 0.00009 -0.00008 -0.00002 -0.00009 -0.00002 -0.00009 -0.00003 0.00006 -0.00001 0.00003 -0.00003 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00024 0.00025 0.00030 0.00031 -0.00158 -0.00161 -0.00156 -0.00157 -0.00161 -0.00156 0.00002 -0.00004 0.00008 0.00002 0.00011 0.00013 0.00009 0.00021 0.00022 0.00019 0.00014 0.00015 0.00012 2.68349 2.81105 2.39607 2.63554 2.67056 1.92557 2.91274 2.87673 2.94949 2.08941 2.63361 2.76878 2.86256 2.56857 2.06927 2.09192 2.08812 2.08679 2.06626 2.08130 2.08521 2.09122 2.89655 2.08698 2.08401 2.09079 2.08669 2.08401 2.02273 2.12835 2.06056 2.08105 1.92762 1.94177 1.89161 1.92541 1.91208 1.86383 2.11674 2.08106 2.08468 2.08115 2.00240 2.19905 2.12408 2.07434 2.08312 1.93192 1.92925 1.92183 1.88740 1.89140 1.90110 2.10499 2.02013 2.15746 2.10964 1.93782 2.23563 1.94133 1.93553 1.93430 1.84004 1.90828 1.90170 1.93628 1.89982 1.81290 1.93507 1.95201 1.92372 1.91861 1.93577 1.92845 1.88889 1.88948 1.90156 -0.00123 -3.12892 -1.52246 0.61135 2.66074 0.16609 -2.94078 3.13221 0.02534 -0.18989 2.91579 3.12917 -0.04833 -0.39119 2.79099 1.75316 -1.34785 -2.48589 0.69628 0.37130 -2.83217 -1.78257 1.29715 2.45365 -0.74982 3.13479 -1.05758 1.04380 -1.00278 1.08803 -3.09377 1.07382 -3.11855 -1.01717 0.14706 -3.03352 -3.03520 0.06741 -0.08471 3.07205 3.09671 -0.02972 -2.25678 1.98459 -0.12993 0.92227 -1.11955 3.04911 -0.10840 3.07204 3.09537 -0.00737 -3.06407 -0.97583 1.13475 1.10594 -3.08900 -0.97842 -1.04884 1.03939 -3.13321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.002767 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373264e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 4 5 5 6 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 10 12 10 6 9 19 5 7 8 14 6 10 11 9 15 16 17 18 20 21 22 23 13 24 25 26 27 28 1.42 1.4876 1.2679 1.3947 1.4132 1.019 1.5414 1.5223 1.5608 1.1057 1.3936 1.4652 1.5148 1.3592 1.095 1.107 1.105 1.1043 1.0934 1.1014 1.1034 1.1066 1.5328 1.1044 1.1028 1.1064 1.1042 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 9 5 5 5 7 7 8 4 4 6 3 3 5 4 4 9 4 4 4 16 16 17 3 3 7 1 1 2 6 6 6 21 21 22 1 1 1 13 13 24 12 12 12 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 13 13 13 13 13 13 12 9 19 19 7 8 14 8 14 14 6 10 10 5 11 11 9 15 15 16 17 18 17 18 18 7 20 20 2 5 5 21 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 115.8942 121.9466 118.0616 119.2349 110.4444 111.2532 108.3806 110.3192 109.5534 106.791 121.2811 119.2371 119.4415 119.2409 114.7298 125.9955 121.7013 118.85 119.3551 110.6917 110.5378 110.1131 108.14 108.3689 108.9249 120.6068 115.7433 123.6155 120.8763 111.0284 128.0897 111.2326 110.8974 110.8287 105.424 109.3335 108.9608 110.9447 108.8529 103.8699 110.8727 111.8396 110.2187 109.9268 110.9119 110.4927 108.2251 108.259 108.9524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 9 9 19 19 6 6 19 19 7 7 8 8 14 14 5 5 8 8 14 14 5 5 5 7 7 7 14 14 14 4 4 10 10 4 4 6 6 3 3 3 5 5 5 4 4 15 15 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 10 10 12 12 12 6 6 6 6 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,8,11,12,7,9,4,6,5,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,12.1/rA:28OO1NCC3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s3s7;s1s2s5;s6;s1;s12;s4;s7;s8;s8;s8;s3;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250952 0.000000 4.739848 4.356105 0.000000 2.650490 3.709464 2.886326 0.000000 2.345767 2.422904 2.406809 1.519160 0.000000 3.630057 2.960522 1.400250 2.526237 1.371333 0.000000 4.120778 4.922947 2.405345 1.508844 2.511962 2.831648 0.000000 2.994385 4.217748 3.880439 1.538186 2.511245 3.505675 2.482713 0.000000 4.920357 5.162033 1.424458 2.502422 2.828706 2.456475 1.341609 3.478594 0.000000 1.386067 1.220632 3.750684 2.533401 1.456174 2.467365 3.837662 3.131995 4.279609 0.000000 4.367201 2.866373 2.423389 3.938297 2.548371 1.492297 4.313422 4.782036 3.762011 3.003529 0.000000 1.459716 2.666480 6.097877 4.098631 3.704679 4.883709 5.574527 4.235447 6.369149 2.432563 5.339439 0.000000 2.434704 3.135733 6.713742 4.770344 4.367924 5.477628 6.275129 4.447340 7.047444 3.122592 5.823143 1.516146 0.000000 2.359265 3.917944 3.733513 1.123883 2.150026 3.295085 2.149670 2.174475 3.266898 2.713067 4.615994 3.709034 4.633250 0.000000 4.731314 5.847439 3.404551 2.207598 3.487647 3.916179 1.086247 2.847927 2.124009 4.699378 5.397539 6.137989 6.850383 2.500447 0.000000 3.760207 5.247570 4.583694 2.191028 3.473015 4.431267 2.717520 1.093237 3.871069 4.120869 5.784425 4.920665 5.139941 2.536438 2.645079 0.000000 3.707104 4.426625 3.674998 2.189547 2.768469 3.414971 2.783212 1.094356 3.432746 3.510816 4.573059 4.906728 4.901317 3.100066 3.268816 1.770189 0.000000 2.404328 3.817651 4.615455 2.176807 2.763175 3.938399 3.441339 1.098453 4.420557 2.831492 5.024334 3.405638 3.432133 2.489194 3.829828 1.769963 1.770396 0.000000 5.654231 4.993725 1.012081 3.897197 3.320167 2.101383 3.303013 4.826952 2.107326 4.564072 2.560780 6.963494 7.545917 4.733486 4.219575 5.516438 4.501812 5.561648 0.000000 5.993050 6.211622 2.127744 3.520074 3.912293 3.399564 2.153956 4.391045 1.090835 5.361255 4.544318 7.444168 8.131600 4.204110 2.527338 4.619403 4.273456 5.395914 2.373343 0.000000 3.942534 2.028007 3.384831 4.214721 2.704361 2.166718 4.920871 4.924229 4.612151 2.572583 1.115348 4.665150 5.060967 4.764956 5.989834 5.987834 4.793666 4.918632 3.653750 5.495067 0.000000 4.989409 3.487200 2.774095 4.572761 3.245622 2.163255 4.782051 5.624332 4.099099 3.681794 1.098383 5.915343 6.573693 5.111520 5.831858 6.576329 5.509756 5.907032 2.688051 4.743880 1.763830 0.000000 5.174684 3.613444 2.726605 4.569874 3.296702 2.165960 4.813879 5.185889 4.110738 3.812537 1.097676 6.127680 6.400653 5.397845 5.886795 6.178494 4.747375 5.474221 2.587269 4.766870 1.764118 1.782353 0.000000 2.096325 2.429135 6.263740 4.668256 3.984973 4.973959 6.072823 5.049763 6.709060 2.603168 5.170853 1.104911 2.190517 4.290405 6.729145 5.817364 5.655959 4.321868 7.043641 7.774458 4.383611 5.597341 6.016965 0.000000 1.990026 3.674898 6.681399 4.384143 4.315984 5.582998 5.806079 4.514763 6.751814 3.244705 6.201663 1.104713 2.199975 3.745110 6.198201 4.988887 5.350026 3.704583 7.598868 7.789766 5.619860 6.718891 7.040853 1.820672 0.000000 3.393520 3.995456 7.782879 5.822911 5.429620 6.522044 7.331238 5.480323 8.125938 4.129825 6.776595 2.172292 1.095176 5.598283 7.868743 6.099074 5.948210 4.434341 8.602712 9.210562 5.937159 7.479959 7.352190 2.595336 2.564801 0.000000 2.642398 3.742002 6.713460 4.533350 4.427719 5.606928 6.004376 3.889330 6.881514 3.445072 6.153711 2.172583 1.096766 4.454724 6.470915 4.447188 4.335722 2.801320 7.589478 7.937227 5.529288 6.996772 6.654778 3.102354 2.569633 1.773997 0.000000 2.767141 2.639555 6.400567 4.880446 4.200352 5.108070 6.336194 4.578318 6.927558 2.942611 5.229857 2.166260 1.100782 4.965000 7.041760 5.420670 4.810308 3.652199 7.141061 8.009253 4.386271 6.029466 5.690056 2.502044 3.108649 1.772402 1.768210 0.000000 1.3646204 0.5618232 0.4325840 -9.94056 -9.93289 -9.90004 -9.89507 -9.88998 -9.88392 -9.87812 -9.86352 -1.00231 -0.91775 -0.87815 -0.74247 -0.72045 -0.68874 -0.64320 -0.63387 -0.59522 -0.56238 -0.54639 -0.50737 -0.48028 -0.44263 -0.43860 -0.42481 -0.40466 -0.39292 -0.38605 -0.38278 -0.37940 -0.36423 -0.34888 -0.34059 -0.33571 -0.33188 -0.32587 -0.31216 -0.30921 -0.29382 -0.28413 -0.27026 -0.23471 -0.22926 -0.20304 -0.16123 -0.05613 0.01038 0.04746 0.06085 0.08364 0.10384 0.10824 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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 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 -18.77570 -18.72934 -14.03263 -10.00102 -9.95538 -9.94056 -9.93289 -9.90004 -9.89507 -9.88998 -9.88392 -9.87812 -9.86352 -1.00231 -0.91775 -0.87815 -0.74247 -0.72045 -0.68874 -0.64320 -0.63387 -0.59522 -0.56238 -0.54639 -0.50737 -0.48028 -0.44263 -0.43860 -0.42481 -0.40466 -0.39292 -0.38605 -0.38278 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3.004244 2.122691 4.747935 5.436327 6.268456 7.108670 2.530372 0.000000 3.954095 5.472065 4.506522 2.209649 3.523464 4.432736 2.770024 1.107002 3.856833 4.281096 5.812422 5.213937 5.500337 2.511320 2.825532 0.000000 3.937382 4.687615 3.488170 2.206175 2.821461 3.350122 2.805911 1.104990 3.333986 3.709953 4.542804 5.233337 5.347930 3.086171 3.402782 1.791127 0.000000 2.653990 4.089637 4.522447 2.200210 2.808343 3.916283 3.488158 1.104286 4.400176 3.030877 5.024409 3.760512 3.819516 2.479684 3.983103 1.793145 1.797765 0.000000 5.685241 4.932814 1.018969 3.900639 3.316784 2.078568 3.318821 4.723820 2.107607 4.542728 2.552771 6.987192 7.642415 4.807414 4.220512 5.433347 4.295127 5.454373 0.000000 6.044361 6.186257 2.129555 3.535853 3.913193 3.396874 2.165329 4.370256 1.093420 5.357426 4.552918 7.504763 8.304855 4.265365 2.501756 4.609352 4.179071 5.381568 2.388121 0.000000 4.333327 2.504516 3.246314 4.333388 2.897881 2.171651 4.953837 4.836350 4.530741 2.953557 1.101384 5.103684 5.383562 5.049246 6.047116 5.918599 4.516997 4.867114 3.401989 5.374137 0.000000 4.411094 2.593187 3.151281 4.424417 2.959047 2.169012 4.838184 5.420619 4.357308 3.038814 1.103442 5.180232 5.900503 4.926465 5.877637 6.426264 5.351521 5.569063 3.266998 5.116468 1.754161 0.000000 5.478370 3.894543 2.506853 4.719083 3.478863 2.170565 4.779349 5.478216 3.913183 4.086429 1.106631 6.460962 6.973640 5.526398 5.831311 6.441534 5.070239 5.839966 2.153641 4.467240 1.801305 1.798816 0.000000 2.119962 2.384962 6.244416 4.742656 3.978632 4.954696 6.089901 5.273400 6.704776 2.571447 5.121371 1.104385 2.185259 4.352839 6.783810 6.057839 5.902370 4.618509 7.001408 7.755646 4.884894 4.742082 6.220163 0.000000 2.053176 3.723439 6.770623 4.561138 4.396903 5.663178 5.945427 4.887773 6.875485 3.290984 6.244075 1.102807 2.196197 3.868803 6.390466 5.389205 5.753269 4.158291 7.671657 7.906586 6.096843 6.027846 7.339972 1.810439 0.000000 3.443113 4.113106 7.874693 6.010730 5.535672 6.604632 7.521508 5.875693 8.280622 4.218346 6.806241 2.174751 1.106403 5.680230 8.136723 6.526737 6.440801 4.877769 8.668901 9.370411 6.249311 6.702482 7.878871 2.547443 2.539943 0.000000 2.726370 4.025155 6.953481 4.803238 4.659424 5.840728 6.317955 4.349925 7.182218 3.662039 6.358012 2.185639 1.104232 4.553716 6.857915 4.904910 4.933271 3.282698 7.819889 8.254240 5.855437 6.506093 7.393889 3.104676 2.550264 1.790991 0.000000 2.791094 2.861639 6.477701 5.003582 4.299073 5.192718 6.480472 4.817669 7.049731 3.060356 5.296923 2.179259 1.102805 4.987184 7.247890 5.664008 5.154197 3.890235 7.200310 8.139764 4.625695 5.363472 6.322216 2.507770 3.107190 1.790218 1.796251 0.000000 1.3201667 0.5417720 0.4205110 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5558 LenP2D= 18875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.25D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.155102580654 -594.262807359885 -0.107704779231 -594.342897889929 -0.080090530044 -593.791462955150 0.551434934779 -594.425092274334 -0.633629319183 -594.465570863339 -0.040478589005 -594.475499975515 -0.009929112176 -594.475747801366 -0.000247825851 -594.475778601625 -0.000030800259 -594.475784264027 -0.000005662402 -594.475813520547 -0.000029256520 -594.475813480532 0.000000040015 -594.475813704051 -0.000000223519 -594.475813757585 -0.000000053534 -594.475813774818 -0.000000017233 -594.475813775423 -0.000000000605 -594.475813775440 -0.000000000017 -594.475813775457 -0.000000000017 -594.475813775 18 5.921393846818e+02 -3.042660151345e+03 1.028328362523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.32707326e-01 -4.12180215e-02 1.54781303e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010184658 0.011679255 -0.017659593 0.035562768 -0.039119422 0.047075543 0.003626787 0.011607620 -0.011470457 0.002209157 -0.000587454 -0.013625668 -0.000468768 0.004154689 -0.006695811 -0.014159678 -0.006192203 0.007721481 0.007684950 0.004051556 -0.008594096 0.008668392 0.005108243 0.000843110 -0.008580870 -0.012854680 0.014117756 -0.025775834 0.019893510 -0.025934559 0.021971136 -0.009430049 0.011576561 0.002200925 -0.001651822 -0.008906053 0.003016988 0.001884128 0.009155162 -0.003601412 0.004696022 0.007920063 -0.006435561 0.001711727 -0.003583653 -0.003572253 0.005773042 -0.005915746 -0.004888043 -0.000225959 0.005720022 0.003117922 0.001099038 -0.000391499 -0.000515496 -0.004357306 0.004309786 -0.001929583 0.000634081 -0.001076243 -0.009842526 0.002360325 -0.004164198 -0.005410326 -0.004419616 -0.002062225 -0.007179775 0.001852177 0.003477239 0.002765173 0.001020501 0.000185306 0.006769392 -0.001108067 0.002128884 0.006838157 0.000084270 -0.001718382 -0.001783858 0.004555585 -0.003374911 -0.000103110 -0.002219191 0.000942183 0.047075543 0.011150206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -594.486731339882 -594.486761020813 -0.000029680931 -594.486906788154 -0.000145767341 -594.486905900327 0.000000887827 -594.486907055011 -0.000001154684 -594.486907057765 -0.000000002754 -594.486907074308 -0.000000016543 -594.486907075144 -0.000000000837 -594.486907075508 -0.000000000364 -594.486907075504 0.000000000004 -594.486907075521 -0.000000000017 -594.486907076 11 5.915260201624e+02 -3.018790685599e+03 1.016800935896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.777533 -18.728869 -14.041302 -10.001257 -9.960448 -9.938572 -9.937174 -9.904514 -9.900093 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85929 0.94730 0.91008 1.01104 1.21387 1.18748 0.22146 0.42483 0.39317 1.13250 0.85920 0.96860 0.86815 1.23440 1.06628 1.08290 0.38812 0.34214 0.35063 1.15910 0.83122 0.82417 0.72845 0.97490 1.10550 1.04786 0.10396 0.36056 0.25418 1.17429 0.81411 0.72172 0.62770 0.87587 0.84952 0.90457 0.01964 0.02867 0.14553 1.17425 0.81401 0.73578 0.44419 0.86968 0.88371 0.87130 0.00711 0.05439 0.04561 1.17447 0.81395 0.76522 0.34950 0.82495 0.84169 0.86277 0.01396 0.06303 0.04224 1.17439 0.81418 0.74750 0.49923 0.88496 0.83016 0.88397 -0.02600 0.20431 0.17397 1.17430 0.81426 0.72851 0.68900 0.92814 0.85804 0.90510 0.24614 0.14204 0.21982 1.17438 0.81427 0.75852 0.43525 0.93632 0.84422 0.81449 0.14557 0.20356 0.12202 1.17461 0.81377 0.79587 0.29735 0.90563 0.77205 0.76998 0.09615 0.13603 0.12141 1.17418 0.81429 0.72649 0.71239 0.94042 0.90419 0.89268 0.18358 0.21037 0.19324 1.17443 0.81420 0.74971 0.59793 0.66842 0.96212 0.94491 0.04819 0.14256 0.15265 1.17424 0.81439 0.72828 0.67192 0.90747 0.90091 0.90590 0.19193 0.18137 0.19275 0.51334 0.24680 0.51358 0.26847 0.51134 0.28002 0.51088 0.27128 0.50941 0.25100 0.49869 0.20670 0.51553 0.24970 0.50319 0.22795 0.50243 0.23127 0.51273 0.30463 0.51002 0.25967 0.51670 0.26918 0.50781 0.28157 0.50918 0.27079 0.50852 0.24088 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.300921 -0.292924 -0.389899 -0.161622 0.099959 0.248207 -0.186665 -0.705354 -0.248588 0.117157 -0.751838 -0.255111 -0.669147 0.239860 0.217943 0.208645 0.217837 0.239597 0.294603 0.234766 0.268858 0.266298 0.182637 0.230315 0.214122 0.210621 0.220037 0.250606 0.00000 -1.05434591e+00 -4.05833292e-02 7.03645742e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6799 -0.1032 0.1788 2.6878 -63.4237 -78.6858 -76.4995 8.3403 -5.9782 -3.0218 9.4459 -5.8161 -3.6298 8.3403 -5.9782 -3.0218 -27.1097 30.0925 32.0727 -15.1339 1.4502 2.9852 -10.0371 12.0069 13.5181 16.2249 -2075.0090 -760.3245 -506.1931 -15.8871 -35.0326 -83.4862 162.3695 17.3112 157.1341 -524.5857 -461.4462 -207.9088 34.9019 -14.0736 -31.8645 0 -594.4869071 5.115E-9 5.798E-6 7.0228278,-4.3241292,-2.6986986,6.200795,-4.4446408,-2.2466155 C01 [X(C10H15N1O2)] -1.0543459 -0.0405833 0.0703646 @ 0.000015649 0.000006387 0.000012344 0.000006182 0.000007116 -0.000006668 0.000001110 -0.000000537 0.000005123 -0.000009312 -0.000010736 0.000002597 0.000013129 -0.000006610 -0.000002413 -0.000011028 0.000001346 -0.000002928 0.000009493 0.000002138 -0.000000257 -0.000001708 0.000007324 -0.000000428 0.000003899 -0.000005614 0.000003617 -0.000015501 0.000001390 0.000005292 -0.000000981 -0.000020250 -0.000004787 -0.000003450 -0.000006034 -0.000015419 0.000000082 -0.000000637 -0.000001216 0.000001520 0.000001588 -0.000001876 -0.000003574 -0.000002641 0.000002662 -0.000000806 -0.000003983 -0.000000172 0.000000394 -0.000000420 -0.000002869 -0.000003504 -0.000001567 -0.000001625 0.000002613 -0.000000870 -0.000000559 0.000000458 0.000000823 -0.000003148 0.000006873 0.000009214 0.000002575 -0.000001952 0.000005488 0.000003931 0.000002328 0.000006301 0.000000675 -0.000003552 0.000003837 0.000006526 -0.000000727 -0.000000182 -0.000002010 -0.000004069 0.000004903 -0.000000497 -0.000002401 0.000000399 -0.000000041 -0.000001164 0.000001828 0.000001569 166.11249999999995 AuxInfo=1/0/N:13,8,11,12,7,9,4,6,5,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,12.1/rA:28OO1NCC3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s3s7;s1s2s5;s6;s1;s12;s4;s7;s8;s8;s8;s3;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000193868 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,8,11,12,7,9,4,6,5,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,12.1/rA:28OO1NCC3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s3s7;s1s2s5;s6;s1;s12;s4;s7;s8;s8;s8;s3;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28829.inp" -scrdir="/scratch/" chk=000193868-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 000193868 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000127 0.000037 0.103855 0.024026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.314388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.9768147554 160 372 160 49 49 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 28 28 28 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,11,12,7,9,4,6,5,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,12.1/rA:28OO1NCC3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s3s7;s1s2s5;s6;s1;s12;s4;s7;s8;s8;s8;s3;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339273 0.000000 4.777791 4.329316 0.000000 2.730001 3.805789 2.883002 0.000000 2.378329 2.458971 2.405461 1.541358 0.000000 3.676717 2.940505 1.394668 2.559059 1.393645 0.000000 4.176687 4.954959 2.408449 1.522314 2.516433 2.851966 0.000000 3.196250 4.443308 3.784565 1.560798 2.560468 3.489488 2.530549 0.000000 4.975017 5.153356 1.413201 2.517857 2.830348 2.455198 1.359229 3.451339 0.000000 1.420038 1.267943 3.742949 2.593963 1.465183 2.469084 3.856414 3.300926 4.282742 0.000000 4.412676 2.802240 2.450979 3.994984 2.591971 1.514795 4.353095 4.793593 3.777754 3.005716 0.000000 1.487562 2.731824 6.137848 4.213186 3.749321 4.924834 5.656708 4.518482 6.435862 2.464622 5.356941 0.000000 2.488455 3.322643 6.828662 4.950470 4.494935 5.591514 6.465714 4.797721 7.214284 3.248971 5.903931 1.532787 0.000000 2.378008 3.983918 3.795213 1.105664 2.161725 3.366245 2.160230 2.157693 3.328506 2.732488 4.708876 3.763690 4.701147 0.000000 4.827166 5.907419 3.398626 2.263883 3.513964 3.941176 1.095013 3.004244 2.122691 4.747936 5.436327 6.268457 7.108670 2.530373 0.000000 3.954095 5.472065 4.506522 2.209649 3.523463 4.432736 2.770024 1.107002 3.856832 4.281096 5.812422 5.213938 5.500337 2.511319 2.825532 0.000000 3.937382 4.687615 3.488170 2.206174 2.821461 3.350123 2.805910 1.104990 3.333986 3.709953 4.542804 5.233338 5.347930 3.086170 3.402782 1.791126 0.000000 2.653991 4.089637 4.522447 2.200210 2.808343 3.916284 3.488159 1.104287 4.400176 3.030877 5.024410 3.760512 3.819516 2.479684 3.983104 1.793146 1.797765 0.000000 5.685241 4.932813 1.018969 3.900638 3.316784 2.078568 3.318821 4.723820 2.107608 4.542728 2.552771 6.987192 7.642414 4.807414 4.220512 5.433346 4.295127 5.454373 0.000000 6.044362 6.186257 2.129554 3.535853 3.913193 3.396874 2.165330 4.370256 1.093420 5.357427 4.552917 7.504764 8.304855 4.265366 2.501756 4.609352 4.179071 5.381569 2.388121 0.000000 4.333327 2.504516 3.246315 4.333387 2.897881 2.171651 4.953837 4.836350 4.530742 2.953557 1.101385 5.103684 5.383562 5.049246 6.047116 5.918599 4.516997 4.867114 3.401989 5.374137 0.000000 4.411094 2.593187 3.151281 4.424416 2.959047 2.169011 4.838183 5.420619 4.357308 3.038814 1.103441 5.180232 5.900503 4.926465 5.877637 6.426264 5.351521 5.569063 3.266997 5.116468 1.754161 0.000000 5.478370 3.894542 2.506853 4.719083 3.478863 2.170565 4.779349 5.478216 3.913184 4.086429 1.106631 6.460962 6.973640 5.526398 5.831311 6.441534 5.070239 5.839966 2.153641 4.467240 1.801305 1.798816 0.000000 2.119962 2.384963 6.244416 4.742656 3.978632 4.954697 6.089901 5.273400 6.704776 2.571448 5.121372 1.104385 2.185259 4.352839 6.783810 6.057839 5.902370 4.618508 7.001408 7.755647 4.884895 4.742083 6.220163 0.000000 2.053176 3.723439 6.770623 4.561138 4.396902 5.663177 5.945426 4.887773 6.875484 3.290984 6.244074 1.102807 2.196198 3.868803 6.390465 5.389205 5.753269 4.158291 7.671656 7.906586 6.096843 6.027845 7.339972 1.810438 0.000000 3.443113 4.113106 7.874693 6.010731 5.535671 6.604632 7.521508 5.875693 8.280621 4.218346 6.806241 2.174751 1.106403 5.680229 8.136724 6.526737 6.440801 4.877768 8.668901 9.370412 6.249311 6.702482 7.878870 2.547443 2.539944 0.000000 2.726370 4.025156 6.953482 4.803238 4.659425 5.840729 6.317955 4.349925 7.182219 3.662039 6.358013 2.185639 1.104232 4.553716 6.857916 4.904911 4.933272 3.282698 7.819889 8.254240 5.855438 6.506093 7.393889 3.104676 2.550264 1.790991 0.000000 2.791095 2.861640 6.477702 5.003583 4.299073 5.192718 6.480472 4.817669 7.049732 3.060356 5.296924 2.179259 1.102805 4.987184 7.247891 5.664008 5.154198 3.890235 7.200310 8.139765 4.625695 5.363472 6.322215 2.507771 3.107191 1.790218 1.796252 0.000000 C10H15NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,11,12,7,9,4,6,5,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,12.1/rA:28OO1NCC3C3C3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s3s7;s1s2s5;s6;s1;s12;s4;s7;s8;s8;s8;s3;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3201667 0.5417719 0.4205110 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= 5886 NPrTT= 29721 LenC2= 5558 LenP2D= 18875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.25D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.171211566308 -594.270082026139 -0.098870459831 -594.319429538532 -0.049347512394 -593.881922309013 0.437507229520 -594.454038146134 -0.572115837122 -594.479563385050 -0.025525238916 -594.486232684894 -0.006669299844 -594.486831802489 -0.000599117595 -594.486850614958 -0.000018812469 -594.486856124916 -0.000005509958 -594.486900657103 -0.000044532187 -594.486900751815 -0.000000094712 -594.486900774981 -0.000000023167 -594.486900868000 -0.000000093019 -594.486900881417 -0.000000013417 -594.486900881890 -0.000000000473 -594.486900881919 -0.000000000029 -594.486900881930 -0.000000000011 -594.486900882 18 5.915260527703e+02 -3.018790699685e+03 1.016800931278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048446. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 3.67D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 1.33D+02 2.14D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 3.80D-01 6.53D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 8.60D-05 8.48D-04. 45 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 6.24D-09 9.31D-06. 3 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 5.47D-13 1.10D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 3.04D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.663 3.758 128.504 1.185 5.691 79.460 301.569 13.921 244.530 13.020 23.075 125.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1247.400S 2017-10-21T22:34:27.000+02:00 -18.77754 -18.72887 -14.04130 -10.00126 -9.96045 -9.93858 -9.93716 -9.90451 -9.90010 -9.89628 -9.89624 -9.88078 -9.86950 -0.97384 -0.89699 -0.88531 -0.73562 -0.71999 -0.68211 -0.64229 -0.63272 -0.59139 -0.56067 -0.54537 -0.51031 -0.47767 -0.44059 -0.43223 -0.42275 -0.39620 -0.39079 -0.38334 -0.37682 -0.37322 -0.35657 -0.34976 -0.34312 -0.34041 -0.33380 -0.32343 -0.31327 -0.30890 -0.29303 -0.28767 -0.26951 -0.22980 -0.22649 -0.20178 -0.16438 -0.06032 0.00401 0.04138 0.05079 0.07499 0.10102 0.10417 0.11022 0.11629 0.12458 0.13537 0.14431 0.15110 0.15553 0.16024 0.16596 0.17339 0.17712 0.18980 0.19463 0.19699 0.19763 0.20916 0.21157 0.21913 0.23516 0.24647 0.25453 0.26037 0.26691 0.27301 0.28482 0.29008 0.29516 0.30655 0.31133 0.32768 0.32893 0.34035 0.34882 0.35749 0.36132 0.37328 0.38253 0.39236 0.41232 0.42314 0.43393 0.44601 0.45838 0.46957 0.47402 0.50204 0.52104 0.53040 0.54171 0.55595 0.57526 0.59088 0.62794 0.64649 0.65535 0.71239 0.75389 0.77977 0.80930 0.82533 0.83912 0.85257 0.88580 0.89544 0.89837 0.92393 0.93706 0.96695 0.98890 1.02464 1.04155 1.06047 1.07170 1.08385 1.09026 1.10089 1.10928 1.11718 1.13012 1.15003 1.16659 1.19669 1.20830 1.22818 1.29053 1.33772 1.36870 1.38586 1.49128 1.71519 1.78698 22.34446 22.45320 22.50830 22.59320 22.60719 22.62818 22.63606 22.67593 22.70545 22.75206 31.48087 41.54602 41.59239 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.300906 -0.292912 -0.390064 -0.161562 0.099771 0.248407 -0.186744 -0.705321 -0.248427 0.117201 -0.751806 -0.255205 -0.669185 0.239872 0.217939 0.208636 0.217836 0.239574 0.294603 0.234717 0.268854 0.266284 0.182631 0.230355 0.214143 0.210627 0.220055 0.250627 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.300906 -0.292912 -0.095462 0.078310 0.099771 0.248407 0.031195 -0.039275 -0.013710 0.117201 -0.034037 0.189294 0.012124 0.00000 1.05244002e+00 -7.43800026e-02 7.03670743e-02 1.68662535e+02 3.75771664e+00 1.28503637e+02 1.18508569e+00 5.69061223e+00 7.94602919e+01 -8.0649 -4.6939 0.0009 0.0009 0.0011 2.5400 46.9034 57.2539 70.2068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7869 57.1896 70.2049 96.3770 120.6090 146.3025 161.3227 181.4611 216.6524 221.9971 279.1016 306.2541 335.8884 389.0399 409.1522 427.4855 480.9423 506.8811 512.4629 543.0301 592.9859 640.7479 707.7549 721.3796 736.6342 779.2439 811.6930 849.0588 880.4784 915.6528 941.9366 985.6469 992.3162 1033.3507 1036.5224 1055.3833 1064.5182 1093.0173 1095.1021 1150.3041 1161.1720 1196.3041 1238.6564 1282.2168 1299.3733 1304.0412 1333.1431 1359.9969 1366.3405 1385.0859 1387.1636 1408.4663 1438.9773 1452.4276 1461.0100 1462.9972 1466.4853 1473.3845 1482.8453 1484.3873 1575.9995 1617.2906 1679.6135 2972.0229 2985.6703 2988.6165 3007.0247 3022.6987 3068.6098 3080.6429 3081.3656 3087.0357 3089.1589 3102.5794 3112.7306 3142.9442 3176.7166 3577.0713 2.7996 3.4238 2.8215 3.3805 1.3028 2.5925 2.7881 3.3751 1.0612 1.2743 2.8215 3.5166 3.2806 5.0197 3.2646 3.9702 3.6464 2.3680 1.7590 3.0228 4.2944 3.5595 3.7665 1.9180 2.7097 3.1175 1.4165 2.9870 2.4173 1.2952 1.9555 3.2440 1.7741 3.1762 1.7766 1.8723 2.4197 1.9792 2.0149 1.7004 2.4197 1.2467 3.2478 1.1125 1.3382 1.7883 1.8880 1.3387 1.2818 1.4490 1.2787 1.2019 1.0503 1.1132 1.0447 1.1357 1.0689 1.0598 2.1877 1.0590 7.4885 5.0878 6.1767 1.0347 1.0402 1.0361 1.0842 1.0585 1.0989 1.0973 1.0990 1.1024 1.1008 1.0963 1.1048 1.0860 1.1012 1.0779 0.0036 0.0066 0.0082 0.0185 0.0112 0.0327 0.0428 0.0655 0.0293 0.0370 0.1295 0.1943 0.2181 0.4476 0.3220 0.4275 0.4969 0.3585 0.2722 0.5252 0.8897 0.8610 1.1116 0.5881 0.8663 1.1153 0.5499 1.2687 1.1041 0.6398 1.0222 1.8569 1.0293 1.9983 1.1246 1.2287 1.6155 1.3931 1.4237 1.3256 1.9222 1.0512 2.9359 1.0776 1.3311 1.7918 1.9770 1.4588 1.4099 1.6379 1.4497 1.4048 1.2814 1.3836 1.3139 1.4321 1.3544 1.3555 2.8342 1.3748 10.9586 7.8407 10.2666 5.3846 5.4632 5.4524 5.7759 5.6980 6.0968 6.1355 6.1480 6.1895 6.1890 6.2175 6.3068 6.3206 6.5472 8.1264 0.8431 2.7016 2.3650 1.0321 1.2630 0.8496 1.3307 1.2017 0.3690 1.4338 5.5082 3.5514 19.5825 1.4884 4.3159 1.5367 1.6990 12.8466 68.2224 7.6795 2.0243 3.1539 11.4261 71.8283 9.4518 15.2666 0.9977 1.0919 8.2068 1.0705 20.0301 107.4099 1.7354 223.5331 100.7991 21.7312 10.0635 32.2358 8.9990 41.5528 10.4803 13.6743 197.1080 0.6358 13.8337 5.5967 22.9828 1.7304 13.3790 15.0301 25.8411 49.6065 20.5808 30.6469 17.8405 41.9569 11.2053 16.0573 178.8119 25.8391 367.0452 90.4018 38.2313 36.1957 39.5899 25.8193 10.2425 44.6581 34.8564 23.3672 30.8142 15.1534 21.4641 6.9965 35.6247 3.0609 31.8984 50.1611 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.07 -0.07 0.01 0.03 0.15 0.02 -0.01 -0.06 -0.03 0.01 0.03 0.01 0.02 0.01 0.03 0.02 -0.05 -0.03 -0.03 0.07 -0.08 0.05 0.04 -0.01 -0.04 0.02 0.01 0.04 0.04 0.06 0.03 -0.11 0.01 0.07 -0.02 0.00 -0.25 -0.04 -0.02 0.02 0.03 -0.04 -0.06 0.13 -0.11 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