Gaussian 09 GINC-KIMIK2070 CBGUSER 000264998 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,5,8,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.4,15.1/rA:32O1OON4CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s2;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26166.inp" -scrdir="/scratch/" chk=000264998.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 000264998 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 4 9 30 10 31 5 6 7 8 16 17 9 18 19 10 20 21 11 12 22 23 24 25 13 26 14 27 15 28 15 29 32 1.3119 1.4276 0.9766 1.4179 1.022 1.5451 1.5394 1.5345 1.5052 1.1081 1.1178 1.5382 1.1174 1.1034 1.5401 1.1186 1.1032 1.4026 1.4031 1.1014 1.1149 1.1067 1.1084 1.398 1.0872 1.3961 1.0994 1.3985 1.0887 1.3991 1.0897 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 10 1 1 1 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 5 5 11 2 2 2 6 6 22 3 3 3 7 7 24 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 30 31 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 12 12 6 22 23 22 23 23 7 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 32 32 111.098 108.7789 110.0613 109.6045 110.752 107.7879 109.7471 108.8272 113.0713 109.5639 106.915 111.3474 108.1833 107.5013 110.3782 108.8248 111.0564 107.4695 112.0872 106.8454 110.4847 108.1694 110.8353 107.5524 112.1421 107.4737 119.8332 120.1287 120.0165 108.91 110.5058 103.9462 112.8694 110.6474 109.5927 110.6248 104.2684 109.1975 110.9574 111.6913 109.8371 119.7604 120.6226 119.6161 119.9004 119.1355 120.9495 120.2294 119.818 119.9526 120.1506 119.7556 120.0937 119.9415 120.0385 120.02 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 30 30 30 31 31 31 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 12 12 5 5 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 29 2 2 2 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 22 23 7 24 25 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 12 11 12 11 12 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 32 14 32 13 32 13 32 73.7544 -50.767 -168.2682 -51.257 -170.6007 72.0564 -68.2951 166.8654 50.6557 172.2135 47.374 -68.8357 53.8369 -71.0027 172.7877 -40.5042 77.2043 -165.4522 79.2767 -163.0147 -45.6713 -161.7579 -44.0494 73.2941 -47.6793 69.8006 -172.6161 -169.3988 -51.9189 65.6644 72.8699 -169.6503 -52.0669 -128.0506 53.6386 -4.1845 177.5048 113.7348 -64.5759 170.9988 -65.883 57.3372 52.4591 175.5773 -61.2025 -64.6427 58.4755 -178.3044 69.8068 -174.9696 -52.0521 -48.0522 67.1713 -169.9111 -166.0031 -50.7796 72.138 -178.0891 1.5773 0.2236 179.8899 178.3827 -2.9967 0.0751 178.6957 -0.2771 179.758 -179.9468 0.0883 -0.3217 179.6232 -178.9168 1.0281 0.0317 -179.904 179.9967 0.0609 0.269 -179.7952 -179.6757 0.2601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7192 LenP2D= 24028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.19D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00263 0.00403 0.00499 0.00592 0.00623 0.01325 0.01546 0.02058 0.02083 0.02096 0.02105 0.02106 0.02112 0.02113 0.02123 0.02660 0.03510 0.03916 0.04447 0.04569 0.04773 0.04947 0.05018 0.05708 0.05738 0.05830 0.06130 0.07656 0.08174 0.08423 0.08557 0.09371 0.11377 0.11824 0.12181 0.12500 0.12989 0.13608 0.14293 0.15853 0.15977 0.16000 0.16001 0.16005 0.16082 0.18413 0.19104 0.20481 0.21303 0.21854 0.21971 0.22269 0.23112 0.23489 0.25140 0.26225 0.26590 0.27672 0.28618 0.29277 0.30273 0.31785 0.31909 0.32004 0.32427 0.32874 0.32962 0.33049 0.33310 0.33391 0.33715 0.33848 0.34014 0.34863 0.34970 0.35000 0.35229 0.36801 0.40000 0.41718 0.41869 0.43313 0.45245 0.45746 0.45870 0.46305 0.47194 0.52050 0.64177 RFO step: Lambda=-4.09257145D-07. 1 2 3 0.00138358 0.00000114 0.00000000 0.00000089 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.73426 2.77938 1.87205 2.74105 1.93169 2.95416 2.90988 2.92049 2.85668 2.09051 2.08184 2.90942 2.08084 2.09509 2.91377 2.08060 2.09330 2.68099 2.68419 2.09500 2.07720 2.08979 2.10527 2.67019 2.07463 2.66816 2.06722 2.67185 2.07041 2.67423 2.07024 2.07077 1.91459 1.79120 1.89722 1.89923 1.93178 1.89679 1.92843 1.90980 1.99378 1.87523 1.79749 1.93421 1.94052 1.91680 1.97409 1.85546 1.89088 1.87435 1.95745 1.90810 1.95721 1.84644 1.88306 1.89367 1.96136 1.91861 2.09259 2.10911 2.08124 1.90723 1.93377 1.85318 1.96390 1.89253 1.90951 1.93963 1.87614 1.95218 1.87934 1.93960 1.87303 2.10559 2.08916 2.08842 2.09495 2.06975 2.11806 2.09175 2.09433 2.09710 2.10205 2.08827 2.09287 2.09075 2.09537 2.09707 1.27957 -0.89398 -2.96575 -0.79316 -2.84554 1.38587 -1.20738 2.92259 0.89921 3.01128 0.85806 -1.16533 0.91564 -1.23758 3.02222 -0.87205 1.18065 -3.05345 1.19120 -3.03928 -0.99019 -2.98481 -0.93211 1.11698 -0.78535 1.27596 -2.95446 -2.88782 -0.82651 1.22625 1.30756 -2.91432 -0.86156 -2.02286 1.14291 0.09817 -3.01924 2.23527 -0.88214 2.90663 -1.22073 0.89386 0.86502 3.02085 -1.14775 -1.23166 0.92417 3.03875 1.17219 -3.06056 -1.01389 -0.86087 1.18957 -3.04696 -2.98608 -0.93564 1.11103 -3.11554 0.01966 0.00226 3.13746 3.12393 -0.04870 0.00636 3.11691 -0.00746 3.13573 3.14053 0.00053 -0.00982 3.13163 -3.11950 0.02195 0.00402 -3.13923 -3.13917 0.00077 0.00460 -3.13533 -3.13684 0.00641 0.00000 0.00008 -0.00002 -0.00007 -0.00001 -0.00010 0.00006 -0.00005 -0.00002 0.00004 -0.00004 -0.00006 -0.00005 -0.00001 -0.00018 -0.00010 0.00005 0.00008 -0.00003 -0.00002 -0.00005 0.00005 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00006 0.00001 -0.00007 -0.00003 -0.00003 0.00006 -0.00006 0.00002 0.00003 0.00003 0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00012 -0.00004 0.00010 0.00010 -0.00003 -0.00002 -0.00007 0.00008 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00011 0.00007 0.00001 0.00006 0.00003 -0.00007 -0.00002 -0.00004 0.00001 0.00004 -0.00006 -0.00004 -0.00007 0.00001 -0.00012 -0.00012 0.00005 0.00005 0.00002 0.00000 -0.00006 0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00007 0.00008 0.00005 -0.00001 -0.00014 -0.00001 -0.00003 0.00014 -0.00007 0.00007 -0.00006 0.00009 0.00001 -0.00005 0.00003 -0.00007 0.00004 0.00000 -0.00003 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-0.00014 0.00017 0.00005 0.00005 0.00033 0.00013 -0.00024 -0.00014 0.00014 -0.00024 0.00004 0.00005 -0.00008 -0.00003 -0.00025 0.00028 -0.00006 -0.00001 0.00007 0.00011 -0.00006 -0.00004 -0.00002 0.00009 -0.00007 0.00001 -0.00010 -0.00003 0.00259 0.00250 0.00285 0.00179 0.00190 0.00210 0.00138 0.00149 0.00168 0.00108 0.00119 0.00139 0.00010 0.00017 0.00024 0.00063 0.00070 0.00077 0.00043 0.00050 0.00057 -0.00211 -0.00172 -0.00186 -0.00195 -0.00157 -0.00170 -0.00197 -0.00158 -0.00171 -0.00062 -0.00041 -0.00075 -0.00054 -0.00098 -0.00078 0.00000 -0.00004 0.00016 0.00008 0.00004 0.00024 -0.00036 -0.00040 -0.00020 -0.00049 -0.00024 -0.00054 -0.00005 0.00020 -0.00009 -0.00029 -0.00003 -0.00033 0.00023 0.00024 0.00003 0.00004 -0.00022 -0.00042 -0.00001 -0.00021 -0.00002 -0.00014 -0.00003 -0.00015 -0.00002 -0.00016 0.00020 0.00006 -0.00001 -0.00003 0.00011 0.00010 0.00003 0.00004 0.00017 0.00018 2.73427 2.77950 1.87203 2.74089 1.93171 2.95387 2.91020 2.92048 2.85664 2.09060 2.08175 2.90924 2.08067 2.09504 2.91332 2.08035 2.09342 2.68112 2.68414 2.09495 2.07712 2.08994 2.10517 2.67025 2.07459 2.66810 2.06719 2.67183 2.07040 2.67423 2.07025 2.07075 1.91463 1.79093 1.89759 1.89942 1.93119 1.89676 1.92806 1.91024 1.99365 1.87520 1.79775 1.93421 1.94069 1.91653 1.97400 1.85536 1.89059 1.87450 1.95756 1.90832 1.95725 1.84572 1.88344 1.89434 1.96093 1.91865 2.09219 2.10953 2.08121 1.90719 1.93367 1.85303 1.96406 1.89258 1.90956 1.93996 1.87627 1.95194 1.87920 1.93975 1.87279 2.10562 2.08921 2.08834 2.09491 2.06951 2.11833 2.09169 2.09432 2.09717 2.10216 2.08821 2.09282 2.09073 2.09546 2.09700 1.27958 -0.89409 -2.96578 -0.79057 -2.84304 1.38871 -1.20559 2.92449 0.90130 3.01265 0.85954 -1.16364 0.91672 -1.23639 3.02361 -0.87195 1.18082 -3.05322 1.19184 -3.03858 -0.98942 -2.98438 -0.93161 1.11755 -0.78746 1.27424 -2.95632 -2.88977 -0.82808 1.22455 1.30559 -2.91590 -0.86327 -2.02348 1.14250 0.09742 -3.01978 2.23429 -0.88292 2.90662 -1.22077 0.89402 0.86509 3.02089 -1.14751 -1.23202 0.92377 3.03856 1.17170 -3.06080 -1.01443 -0.86092 1.18977 -3.04705 -2.98636 -0.93567 1.11069 -3.11531 0.01989 0.00229 3.13750 3.12370 -0.04913 0.00634 3.11670 -0.00748 3.13558 3.14050 0.00038 -0.00984 3.13147 -3.11930 0.02201 0.00401 -3.13925 -3.13906 0.00087 0.00464 -3.13529 -3.13667 0.00659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000035 0.007409 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.961127e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 4 9 30 10 31 5 6 7 8 16 17 9 18 19 10 20 21 11 12 22 23 24 25 13 26 14 27 15 28 15 29 32 1.4469 1.4708 0.9906 1.4505 1.0222 1.5633 1.5398 1.5455 1.5117 1.1062 1.1017 1.5396 1.1011 1.1087 1.5419 1.101 1.1077 1.4187 1.4204 1.1086 1.0992 1.1059 1.1141 1.413 1.0978 1.4119 1.0939 1.4139 1.0956 1.4151 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 10 1 1 1 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 5 5 11 2 2 2 6 6 22 3 3 3 7 7 24 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 30 31 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 12 12 6 22 23 22 23 23 7 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 32 32 109.6981 102.6281 108.7025 108.818 110.6826 108.678 110.4909 109.4234 114.2353 107.4426 102.9885 110.8221 111.1834 109.8245 113.1071 106.3099 108.3392 107.3925 112.1538 109.326 112.1401 105.7933 107.8915 108.4996 112.3776 109.9282 119.8965 120.8429 119.2464 109.2759 110.797 106.1791 112.5229 108.4339 109.4067 111.1324 107.495 111.8517 107.6782 111.131 107.3167 120.6412 119.7002 119.6576 120.0316 118.5882 121.3556 119.8484 119.9965 120.1551 120.4384 119.6491 119.9125 119.7911 120.0557 120.1531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 30 30 30 31 31 31 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 12 12 5 5 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 2 2 2 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 22 23 7 24 25 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 12 11 12 11 12 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 32 14 32 13 32 13 73.3139 -51.2213 -169.9251 -45.4446 -163.0375 79.4042 -69.1775 167.4519 51.5207 172.5335 49.163 -66.7683 52.4622 -70.9083 173.1605 -49.9651 67.6461 -174.9499 68.2509 -174.1379 -56.7339 -171.0171 -53.406 63.998 -44.9971 73.1071 -169.2782 -165.4597 -47.3555 70.2592 74.9176 -166.9782 -49.3635 -115.9014 65.484 5.6248 -172.9898 128.0716 -50.543 166.5374 -69.9426 51.2142 49.5618 173.0818 -65.7613 -70.569 52.951 174.1078 67.1615 -175.3569 -58.0918 -49.3244 68.1571 -174.5778 -171.0895 -53.608 63.6571 -178.5071 1.1262 0.1296 179.763 178.9878 -2.7906 0.3643 178.586 -0.4275 179.6639 179.939 0.0304 -0.5629 179.4289 -178.7343 1.2576 0.2304 -179.8645 -179.8612 0.0439 0.2638 -179.6412 -179.728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,5,8,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.4,15.1/rA:32O1OON4CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s2;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.998899 0.000000 2.623152 5.671014 0.000000 1.311926 3.767216 3.024730 0.000000 2.345059 4.439504 4.323178 1.545139 0.000000 2.333664 2.414009 3.875155 1.539361 2.492055 0.000000 2.345737 4.868333 2.433241 1.534508 2.518802 2.499792 0.000000 2.975993 5.889311 4.485447 2.544811 1.505242 3.856949 2.946891 0.000000 2.687485 1.427630 4.725928 2.526781 3.153019 1.538175 3.843488 4.544775 0.000000 2.765186 5.100279 1.417874 2.526013 3.880428 3.093898 1.540103 4.306673 4.287109 0.000000 4.318004 6.925077 5.511783 3.677076 2.516645 4.843282 3.728314 1.402567 5.668977 5.175124 0.000000 2.884428 6.436473 4.182914 3.061394 2.520805 4.527479 3.445871 1.403053 5.020851 4.458189 2.429940 0.000000 5.275530 8.238543 6.162409 4.838277 3.800159 6.131596 4.719737 2.422411 6.934280 6.025787 1.397978 2.798368 0.000000 4.186012 7.832341 5.008765 4.387854 3.802398 5.883974 4.496732 2.422938 6.415963 5.419880 2.800645 1.396117 2.422084 0.000000 5.224510 8.637001 5.945992 5.127778 4.303175 6.572609 5.044864 2.798287 7.254325 6.134077 2.424607 2.422578 1.398491 1.399115 0.000000 3.273228 4.506384 5.020240 2.182217 1.108119 2.619359 2.849903 2.169804 3.444382 4.297197 2.614178 3.444914 4.009744 4.592307 4.818161 0.000000 2.524983 4.147516 4.935310 2.154542 1.117824 2.763854 3.464238 2.136685 2.833250 4.657186 3.187496 2.835296 4.377535 4.129855 4.756894 1.795125 0.000000 2.746452 2.581476 3.523036 2.174442 3.447549 1.117376 2.599335 4.668587 2.155557 2.627455 5.643048 5.213640 6.871382 6.521474 7.251326 3.579042 3.821259 0.000000 3.270591 2.742725 4.698369 2.192653 2.627807 1.103424 2.867028 4.033407 2.204523 3.701149 4.748879 4.982503 6.110356 6.291041 6.772344 2.271760 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2.449373 0.000000 5.361416 8.316332 6.066157 4.846329 3.840118 6.153286 4.666182 2.460229 6.940424 5.921998 1.413003 2.832937 0.000000 4.337732 7.978517 5.189085 4.532154 3.843615 6.009880 4.698584 2.453277 6.517623 5.610747 2.820246 1.411931 2.447423 0.000000 5.344702 8.759652 5.977767 5.209620 4.351236 6.653656 5.123558 2.839787 7.319815 6.172792 2.446283 2.453707 1.413883 1.415140 0.000000 3.373416 4.519717 5.035994 2.168957 1.106249 2.632663 2.853699 2.167465 3.330170 4.320798 2.621741 3.463099 4.031175 4.617993 4.847971 0.000000 2.524812 4.121540 4.893634 2.105146 1.101663 2.711716 3.444619 2.168515 2.695022 4.637124 3.312753 2.812351 4.514625 4.158585 4.854134 1.806676 0.000000 2.693424 2.584912 3.541999 2.129776 3.456157 1.101132 2.643577 4.687279 2.143915 2.719222 5.619032 5.313461 6.876311 6.622156 7.310452 3.623995 3.705925 0.000000 3.376757 2.828890 4.665839 2.162078 2.701804 1.108676 2.767574 4.083876 2.210627 3.637038 4.735426 5.107747 6.116287 6.403215 6.835790 2.338560 3.062754 1.802687 0.000000 2.769978 5.859973 2.628215 2.127642 2.624524 3.433009 1.101007 2.460037 4.684839 2.160320 2.937673 3.003495 3.764948 3.804591 4.134943 3.052685 3.589358 3.684692 3.668213 0.000000 3.390044 5.011822 3.435246 2.160406 2.851721 2.641172 1.107725 3.428624 4.141237 2.214725 3.726816 4.403705 4.855405 5.383024 5.579674 2.706429 3.816639 2.820817 2.429021 1.808497 0.000000 3.346277 2.133105 5.679285 2.942339 2.882867 2.215184 4.373261 4.302117 1.108625 5.219073 5.326832 4.948637 6.637231 6.335780 7.068973 2.997028 2.228101 3.090157 2.551768 4.996994 4.529986 0.000000 2.428406 2.066985 4.612613 2.729577 3.409701 2.156132 4.114774 4.652354 1.099209 4.469569 5.910543 4.911987 7.111095 6.302242 7.278774 3.937130 2.881056 2.490784 3.096174 4.794082 4.606489 1.801979 0.000000 3.898754 6.194486 2.071554 3.495487 4.697261 4.079063 2.153136 4.936832 5.479285 1.105868 5.386582 5.329352 6.136101 6.074396 6.448869 4.963494 5.533024 3.610693 4.344958 2.518239 2.483170 6.193935 5.549134 0.000000 3.112018 4.596467 2.132610 2.817267 4.319264 2.851174 2.203884 5.041836 4.086015 1.114063 5.818953 5.464001 6.829325 6.519974 7.139201 4.620913 4.895058 2.068579 3.348121 3.096373 2.603605 4.979341 4.126650 1.788156 0.000000 4.862902 6.860266 5.845978 3.840140 2.739577 4.765103 3.738074 2.182070 5.644314 5.231923 1.097846 3.444817 2.176469 3.918089 3.439356 2.358245 3.582068 5.579087 4.417987 3.266387 3.512098 5.303009 6.115993 5.501909 5.901241 0.000000 2.443121 6.093369 4.070736 3.072020 2.740278 4.414102 3.797110 2.168245 4.652113 4.569899 3.433096 1.093923 3.926538 2.190347 3.452522 3.808513 2.704994 4.988526 5.074693 3.338073 4.669612 4.591945 4.248660 5.366948 5.229121 4.338166 0.000000 6.368873 9.137572 6.921380 5.731743 4.713975 6.957777 5.410119 3.451019 7.809713 6.668517 2.178275 3.928540 1.095613 3.442005 2.180770 4.709345 5.430068 7.677622 6.787390 4.525770 5.431104 7.475710 8.066907 6.749695 7.579417 2.503987 5.022119 0.000000 4.789282 8.589397 5.508294 5.256757 4.721805 6.733610 5.459010 3.443996 7.136836 6.170150 3.915754 2.173496 3.440074 1.095522 2.179221 5.587953 4.903132 7.271288 7.244460 4.582565 6.252061 7.000091 6.771167 6.647037 7.078007 5.013598 2.523242 4.347635 0.000000 4.781818 0.990648 6.451052 4.210138 4.684483 2.748324 5.223692 6.193824 2.031456 5.689512 7.056626 6.981006 8.445789 8.379621 9.032556 4.480840 4.392616 2.998572 2.720679 6.156403 5.085950 2.359195 2.894723 6.530380 5.026314 6.795833 6.635290 9.183305 9.078698 0.000000 1.709223 5.264128 1.022208 2.501808 3.738662 3.461466 2.454126 3.979909 4.243090 1.948634 5.066414 3.768260 5.818457 4.721473 5.670744 4.561790 4.113675 3.232292 4.326148 2.633434 3.522079 4.921177 3.792460 2.854071 2.459120 5.595447 3.274259 6.765868 5.022357 5.933216 0.000000 6.344482 9.847160 6.783531 6.273205 5.447011 7.733721 6.101733 3.935589 8.403652 7.061407 3.440022 3.445819 2.179862 2.182040 1.095804 5.922424 5.928625 8.360779 7.914640 5.067453 6.552329 8.149740 8.329325 7.249478 8.071317 4.344736 4.360097 2.513080 2.511896 10.128074 6.539536 0.000000 0.9127610 0.3394735 0.2927902 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= 180 180 181 181 181 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7173 LenP2D= 23850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -708.416274077413 -708.370074904112 0.046199173302 -708.706941509737 -0.336866605625 -708.753819072357 -0.046877562620 -708.766140072674 -0.012321000317 -708.768622077038 -0.002482004364 -708.768674680557 -0.000052603520 -708.768692553872 -0.000017873315 -708.768652295766 0.000040258106 -708.768652166703 0.000000129063 -708.768652594607 -0.000000427904 -708.768652632081 -0.000000037474 -708.768652645949 -0.000000013867 -708.768652646301 -0.000000000352 -708.768652646330 -0.000000000029 -708.768652646304 0.000000000026 -708.768652646 16 7.060309848440e+02 -3.747955700288e+03 1.286846856586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31517928e-01 5.45124495e-01 -2.44464256e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004525774 0.018065909 0.092557576 0.026696260 0.002967662 0.001129152 -0.011473527 0.004238902 0.035139470 0.006856594 -0.013283206 -0.069955700 -0.008325785 0.016486564 -0.012530025 0.015115517 -0.001668693 -0.000698358 -0.009488340 -0.021299501 -0.007453271 0.011679041 0.002390859 -0.004313603 -0.008322895 -0.003743691 0.015951145 0.001387867 0.002841895 -0.002729048 0.000659651 -0.000443993 -0.003590298 0.005354572 0.004448638 0.015867539 -0.007479759 -0.002107875 -0.008393150 -0.003387891 -0.001198441 0.008534870 -0.010439691 -0.003214446 0.001926296 -0.000473452 -0.002765777 0.001416181 0.006582622 -0.009767981 0.001180707 -0.008232937 0.006523107 0.000284233 -0.003435490 0.001204596 -0.002837871 0.009981808 0.006130875 0.000058844 0.002859124 0.003079220 -0.003343380 -0.006398227 0.002030237 0.000488765 -0.006973772 -0.001347998 -0.011180029 0.002251147 0.003349796 -0.007259584 0.003705762 -0.003277711 -0.006479556 0.003095951 0.000385367 -0.005912291 -0.002403834 0.000208966 -0.004230005 -0.003192626 -0.001057099 -0.003648801 -0.001373551 -0.000225947 0.003757959 0.002095438 0.002945729 -0.011171335 0.002438312 -0.010617347 -0.013163112 -0.004832115 -0.001278616 0.000596682 0.092557576 0.014435498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.790033940115 -708.790070466571 -0.000036526456 -708.790068994279 0.000001472292 -708.790071290513 -0.000002296234 -708.790100697667 -0.000029407154 -708.790100897558 -0.000000199891 -708.790100853445 0.000000044113 -708.790100982036 -0.000000128591 -708.790100984161 -0.000000002125 -708.790100984248 -0.000000000087 -708.790100984265 -0.000000000017 -708.790100984250 0.000000000015 -708.790100984 12 7.052884901544e+02 -3.715656672315e+03 1.271131514901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775383 -18.713919 -18.713163 -14.140998 -9.957954 -9.957451 -9.953804 -9.946282 -9.940676 -9.928446 -9.919482 -9.916434 -9.915642 -9.912356 -9.908236 -0.961414 -0.940318 -0.888640 -0.789928 -0.768258 -0.719486 -0.705912 -0.682551 -0.663127 -0.620187 -0.581127 -0.557576 -0.552438 -0.528773 -0.485083 -0.469511 -0.464000 -0.450796 -0.446145 -0.427976 -0.415508 -0.409961 -0.399894 -0.386890 -0.381185 -0.374258 -0.369371 -0.356196 -0.351449 -0.342681 -0.336503 -0.326817 -0.312965 -0.306699 -0.287497 -0.258786 -0.237855 -0.235657 -0.233031 -0.188417 -0.176753 -0.176179 -0.056637 -0.046666 0.007807 0.036966 0.045516 0.063432 0.071744 0.075450 0.080385 0.097797 0.099329 0.105296 0.112782 0.119537 0.122323 0.131768 0.134204 0.137326 0.149118 0.155621 0.159913 0.169917 0.173242 0.183267 0.193971 0.199220 0.213475 0.220905 0.233913 0.237174 0.239094 0.250960 0.266329 0.268626 0.278654 0.286995 0.294504 0.304727 0.310471 0.321198 0.322628 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13274 0.85909 0.96414 0.98672 1.29894 1.26886 0.71716 0.53346 0.51792 0.17317 1.13238 0.85946 0.94929 0.91117 1.02159 1.34350 1.06243 0.32688 0.53963 0.28290 1.13235 0.85949 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0.90732 0.14790 0.22350 -0.02101 0.51421 0.27739 0.51054 0.23038 0.50986 0.22421 0.51370 0.29191 0.50762 0.20598 0.51187 0.29383 0.51755 0.28592 0.50703 0.20970 0.51414 0.27537 0.51443 0.30588 0.51681 0.25664 0.50800 0.19770 0.51579 0.25602 0.51527 0.25312 0.49119 0.17377 0.44941 0.19605 0.51548 0.25350 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.452191 -0.429225 -0.433071 -0.002115 -0.476430 -0.319748 -0.349993 0.429392 -0.356911 -0.323357 -0.423526 -0.355732 -0.227897 -0.227880 -0.231028 0.208405 0.259081 0.265928 0.194392 0.286401 0.194293 0.196525 0.283268 0.210493 0.179688 0.226544 0.294303 0.228190 0.231609 0.335038 0.354542 0.231014 0.00000 -5.52025306e-01 6.46832733e-01 -2.74780022e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4031 1.6441 -6.9842 7.3110 -89.9390 -97.0892 -90.5469 1.9553 -15.0277 5.2097 2.5861 -4.5642 1.9781 1.9553 -15.0277 5.2097 -102.3290 29.2925 -32.2376 -7.2217 -26.7279 -42.1824 -18.1656 27.4488 -37.0776 -11.4143 -3489.6904 -1057.7917 -618.3574 -179.8299 -261.6747 -156.9018 150.7083 -117.6059 139.2444 -813.9242 -602.4510 -326.4522 -18.3622 -97.1642 6.5224 0 -708.790101 5.352E-9 5.764E-5 1.9226754,-3.3933683,1.470693,1.4537398,-11.1727168,3.8732872 C01 [X(C11H17N1O3)] -0.5520253 0.6468327 -2.7478002 @ -0.000012658 -0.000104371 0.000014436 0.000067764 0.000008502 -0.000045389 0.000096768 0.000002157 -0.000014817 -0.000087450 0.000081096 -0.000003249 0.000037025 -0.000093844 0.000014392 0.000137795 0.000067059 0.000029482 -0.000085390 -0.000126710 0.000177346 0.000090033 0.000043111 0.000190297 -0.000138267 -0.000064084 0.000021190 -0.000071515 0.000219428 -0.000028455 0.000020766 -0.000008220 -0.000073923 -0.000069209 -0.000003302 0.000016456 -0.000040428 -0.000023031 -0.000000058 0.000025185 0.000016605 -0.000030881 -0.000013493 -0.000005514 0.000001782 0.000010682 0.000031067 -0.000040666 0.000003518 -0.000017830 -0.000057802 -0.000047352 0.000019900 -0.000024008 -0.000020100 0.000003991 0.000004979 0.000075359 0.000096948 -0.000028970 0.000011547 -0.000071614 -0.000043828 0.000019472 -0.000003745 0.000012152 0.000021068 0.000008033 -0.000052367 -0.000002495 -0.000035858 -0.000047331 -0.000025146 -0.000028262 0.000013624 -0.000018071 -0.000004365 0.000015283 0.000029629 -0.000010432 -0.000026066 -0.000000366 0.000009362 0.000005730 0.000003276 -0.000001557 0.000012196 0.000010216 -0.000006556 0.000008283 -0.000036068 -0.000006977 -0.000040209 0.000007906 0.000009013 0.000020390 194.12259999999992 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,5,8,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.4,15.1/rA:32O1OON4CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s2;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264998 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,5,8,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.4,15.1/rA:32O1OON4CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s2;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14733.inp" -scrdir="/scratch/" chk=000264998-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 000264998 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000343 0.000095 0.078153 0.026168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593123e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.4465907735 184 428 184 57 57 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,5,8,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.4,15.1/rA:32O1OON4CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s2;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.132519 0.000000 2.632172 5.847017 0.000000 1.446911 3.830394 3.063385 0.000000 2.447033 4.485894 4.348015 1.563275 0.000000 2.429406 2.455327 3.941919 1.539842 2.521260 0.000000 2.462020 4.942345 2.468613 1.545454 2.554157 2.518392 0.000000 3.073430 5.954816 4.502135 2.582470 1.511693 3.896361 2.998120 0.000000 2.863931 1.470785 4.944463 2.569492 3.104635 1.539601 3.907912 4.536750 0.000000 2.845138 5.265138 1.450502 2.561642 3.922009 3.167275 1.541899 4.338371 4.476615 0.000000 4.379615 6.970650 5.387970 3.641310 2.536913 4.832077 3.624128 1.418719 5.631746 5.040840 0.000000 3.051911 6.567945 4.390099 3.221849 2.550391 4.655638 3.678808 1.420414 5.106034 4.684111 2.449372 0.000000 5.361416 8.316332 6.066157 4.846329 3.840118 6.153286 4.666182 2.460229 6.940424 5.921999 1.413003 2.832937 0.000000 4.337732 7.978517 5.189085 4.532153 3.843615 6.009880 4.698583 2.453277 6.517623 5.610747 2.820246 1.411931 2.447424 0.000000 5.344703 8.759652 5.977767 5.209620 4.351236 6.653656 5.123558 2.839787 7.319815 6.172792 2.446282 2.453707 1.413883 1.415141 0.000000 3.373416 4.519716 5.035993 2.168958 1.106249 2.632663 2.853699 2.167465 3.330170 4.320798 2.621741 3.463099 4.031175 4.617993 4.847971 0.000000 2.524812 4.121540 4.893634 2.105146 1.101663 2.711716 3.444619 2.168515 2.695022 4.637125 3.312753 2.812351 4.514625 4.158585 4.854134 1.806676 0.000000 2.693424 2.584911 3.541999 2.129777 3.456157 1.101132 2.643577 4.687280 2.143915 2.719222 5.619032 5.313461 6.876311 6.622156 7.310453 3.623995 3.705926 0.000000 3.376758 2.828889 4.665838 2.162079 2.701804 1.108676 2.767574 4.083876 2.210627 3.637038 4.735426 5.107747 6.116288 6.403215 6.835791 2.338561 3.062755 1.802687 0.000000 2.769979 5.859972 2.628215 2.127642 2.624523 3.433009 1.101007 2.460038 4.684839 2.160320 2.937672 3.003496 3.764949 3.804592 4.134944 3.052685 3.589359 3.684692 3.668213 0.000000 3.390044 5.011822 3.435245 2.160406 2.851721 2.641173 1.107725 3.428624 4.141237 2.214725 3.726816 4.403705 4.855406 5.383024 5.579674 2.706429 3.816639 2.820818 2.429021 1.808496 0.000000 3.346278 2.133104 5.679285 2.942339 2.882867 2.215184 4.373261 4.302117 1.108624 5.219073 5.326832 4.948637 6.637231 6.335780 7.068973 2.997028 2.228101 3.090157 2.551768 4.996995 4.529986 0.000000 2.428406 2.066985 4.612613 2.729576 3.409700 2.156132 4.114773 4.652354 1.099209 4.469569 5.910543 4.911987 7.111095 6.302242 7.278774 3.937130 2.881056 2.490784 3.096174 4.794082 4.606489 1.801979 0.000000 3.898755 6.194486 2.071554 3.495487 4.697261 4.079063 2.153136 4.936832 5.479285 1.105868 5.386582 5.329352 6.136102 6.074396 6.448869 4.963494 5.533025 3.610693 4.344958 2.518238 2.483170 6.193935 5.549134 0.000000 3.112019 4.596467 2.132609 2.817267 4.319264 2.851174 2.203885 5.041837 4.086015 1.114063 5.818952 5.464001 6.829326 6.519973 7.139201 4.620913 4.895058 2.068580 3.348121 3.096372 2.603605 4.979342 4.126650 1.788156 0.000000 4.862902 6.860265 5.845977 3.840140 2.739576 4.765103 3.738073 2.182069 5.644313 5.231923 1.097846 3.444816 2.176469 3.918089 3.439356 2.358245 3.582068 5.579087 4.417987 3.266386 3.512098 5.303009 6.115992 5.501909 5.901240 0.000000 2.443120 6.093368 4.070735 3.072019 2.740279 4.414102 3.797110 2.168246 4.652113 4.569899 3.433096 1.093924 3.926539 2.190347 3.452522 3.808513 2.704995 4.988526 5.074694 3.338074 4.669611 4.591946 4.248660 5.366949 5.229121 4.338166 0.000000 6.368874 9.137572 6.921380 5.731743 4.713976 6.957778 5.410120 3.451019 7.809714 6.668517 2.178276 3.928540 1.095613 3.442006 2.180770 4.709345 5.430068 7.677623 6.787391 4.525770 5.431104 7.475711 8.066907 6.749696 7.579417 2.503987 5.022120 0.000000 4.789282 8.589397 5.508294 5.256756 4.721804 6.733610 5.459009 3.443996 7.136835 6.170150 3.915754 2.173496 3.440074 1.095522 2.179221 5.587952 4.903132 7.271288 7.244460 4.582566 6.252061 7.000091 6.771167 6.647037 7.078006 5.013597 2.523241 4.347636 0.000000 4.781818 0.990647 6.451052 4.210138 4.684483 2.748324 5.223692 6.193824 2.031456 5.689512 7.056626 6.981006 8.445789 8.379621 9.032556 4.480840 4.392617 2.998572 2.720679 6.156403 5.085950 2.359195 2.894723 6.530380 5.026315 6.795833 6.635291 9.183306 9.078698 0.000000 1.709223 5.264128 1.022208 2.501808 3.738661 3.461466 2.454125 3.979909 4.243091 1.948634 5.066413 3.768260 5.818457 4.721473 5.670744 4.561790 4.113676 3.232291 4.326147 2.633434 3.522078 4.921177 3.792460 2.854071 2.459119 5.595447 3.274259 6.765868 5.022357 5.933216 0.000000 6.344482 9.847160 6.783530 6.273204 5.447011 7.733721 6.101733 3.935589 8.403651 7.061407 3.440022 3.445818 2.179862 2.182040 1.095804 5.922424 5.928625 8.360779 7.914640 5.067453 6.552329 8.149740 8.329325 7.249478 8.071317 4.344735 4.360096 2.513081 2.511895 10.128074 6.539536 0.000000 C11H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,5,8,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.4,15.1/rA:32O1OON4CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s2;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9127610 0.3394735 0.2927903 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= 7750 NPrTT= 39147 LenC2= 7173 LenP2D= 23850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -708.437796799186 -708.526172540803 -0.088375741616 -708.685400756541 -0.159228215739 -703.364793145845 5.320607610697 -708.422375175853 -5.057582030008 -708.772734486788 -0.350359310935 -708.787922497676 -0.015188010888 -708.789759308892 -0.001836811216 -708.789902294719 -0.000142985827 -708.789912825386 -0.000010530668 -708.789915397955 -0.000002572569 -708.789999324105 -0.000083926150 -708.789999435875 -0.000000111770 -708.789999441735 -0.000000005860 -708.789999507519 -0.000000065784 -708.789999508881 -0.000000001362 -708.789999508991 -0.000000000110 -708.789999509024 -0.000000000033 -708.789999509012 0.000000000013 -708.789999509 19 7.052889583132e+02 -3.715657244857e+03 1.271131696262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023825. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 2.59D+02 6.34D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 5.18D+01 1.36D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 1.87D-01 6.44D-02. 96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 3.10D-05 4.74D-04. 57 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 7.82D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 6.53D-13 8.97D-08. 1 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 3.19D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 445 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.575 7.472 107.510 1.768 11.592 126.092 282.392 19.977 170.106 -2.823 41.638 262.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1834.200S Mon Mar 5 17:34:58 2018 -18.77537 -18.71391 -18.71317 -14.14099 -9.95796 -9.95744 -9.95380 -9.94628 -9.94067 -9.92844 -9.91949 -9.91644 -9.91564 -9.91235 -9.90823 -0.96141 -0.94031 -0.88864 -0.78993 -0.76825 -0.71949 -0.70591 -0.68255 -0.66313 -0.62019 -0.58113 -0.55757 -0.55244 -0.52877 -0.48508 -0.46951 -0.46400 -0.45079 -0.44615 -0.42798 -0.41551 -0.40996 -0.39989 -0.38689 -0.38119 -0.37426 -0.36937 -0.35619 -0.35145 -0.34268 -0.33650 -0.32682 -0.31297 -0.30670 -0.28749 -0.25879 -0.23785 -0.23566 -0.23302 -0.18842 -0.17675 -0.17617 -0.05663 -0.04666 0.00783 0.03697 0.04553 0.06344 0.07174 0.07544 0.08039 0.09780 0.09933 0.10530 0.11279 0.11954 0.12233 0.13177 0.13421 0.13733 0.14912 0.15563 0.15992 0.16991 0.17324 0.18327 0.19397 0.19923 0.21349 0.22093 0.23392 0.23718 0.23909 0.25097 0.26635 0.26863 0.27864 0.28703 0.29451 0.30474 0.31049 0.32122 0.32265 0.33205 0.33995 0.34900 0.35454 0.36015 0.37055 0.37456 0.37568 0.39305 0.39728 0.40847 0.42328 0.42796 0.43882 0.44331 0.45787 0.47159 0.50578 0.52207 0.53098 0.54883 0.59074 0.60770 0.61200 0.62265 0.64501 0.64935 0.65588 0.67685 0.70766 0.71454 0.73211 0.77029 0.79973 0.82068 0.82923 0.84264 0.85445 0.87819 0.89716 0.90789 0.91317 0.92080 0.93474 0.94963 0.97256 0.99300 1.00264 1.01310 1.03298 1.03957 1.04973 1.06850 1.08830 1.11198 1.15056 1.15515 1.17407 1.18450 1.21785 1.24916 1.25704 1.27096 1.34434 1.35552 1.36781 1.48436 1.53930 1.64062 1.64696 1.71403 22.31892 22.47088 22.51249 22.52668 22.54781 22.58987 22.61526 22.61945 22.65878 22.67623 22.76926 31.43903 41.46829 41.52861 41.55014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.452301 -0.429266 -0.433071 -0.001975 -0.476727 -0.319748 -0.349677 0.429520 -0.356761 -0.323410 -0.423580 -0.355409 -0.227908 -0.227971 -0.230987 0.208473 0.259097 0.265882 0.194375 0.286317 0.194215 0.196477 0.283225 0.210490 0.179681 0.226582 0.294100 0.228188 0.231628 0.335022 0.354527 0.230992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.452301 -0.094244 -0.078544 -0.001975 -0.009157 0.140509 0.130854 0.429520 0.122941 0.066761 -0.196999 -0.061309 0.000280 0.003657 0.000005 0.00000 5.68009160e-01 -1.88095942e+00 -2.10062009e+00 1.75574582e+02 7.47160027e+00 1.07509822e+02 1.76763065e+00 1.15920398e+01 1.26092288e+02 -16.0770 -8.7361 -0.0005 -0.0004 -0.0002 2.7471 31.0297 39.3453 57.5961 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7654 39.2469 57.5655 61.2759 66.3711 111.5988 166.6376 189.5753 224.8657 250.3009 296.5986 301.0688 310.0784 326.6303 379.1105 382.3831 404.0410 444.0989 468.5065 507.9000 557.9622 616.1320 626.3689 698.2900 703.4030 766.7930 786.4476 811.2403 822.3405 831.5403 842.5163 855.2180 885.0193 912.2378 929.9885 955.6025 966.1422 976.5056 989.8686 998.5922 1003.6850 1027.6077 1047.7755 1062.0918 1076.2688 1087.5459 1100.7384 1169.6045 1173.4713 1186.9450 1201.9980 1214.2257 1232.6932 1262.6982 1278.4015 1309.7866 1326.1265 1331.5845 1337.5610 1342.8127 1352.7244 1375.6565 1386.4121 1429.3690 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