Gaussian 09 GINC-KIMIK2064 CBGUSER 000103382 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:12,7,8,15,16,13,14,4,6,5,9,11,10,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:32OOO1CC3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s1s3s9;s2s9;s8;s9;s11;s13;s14s15;s4;s4;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3239.inp" -scrdir="/scratch/" chk=000103382.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103382 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 11 12 12 12 13 13 14 14 15 15 16 6 10 11 32 10 5 6 17 18 7 8 19 20 21 22 23 12 24 10 11 13 14 25 26 27 15 28 16 29 16 30 31 1.4213 1.3619 1.3628 0.9702 1.2213 1.5143 1.5258 1.0962 1.0975 1.5074 1.3471 1.0965 1.0966 1.0961 1.0946 1.0933 1.4949 1.0888 1.4847 1.3804 1.3813 1.3948 1.0939 1.0921 1.0954 1.3948 1.086 1.3949 1.0867 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 5 5 5 6 6 17 4 4 7 1 1 1 4 4 19 5 5 5 21 21 22 5 5 12 10 10 11 1 1 3 2 2 9 8 8 8 25 25 26 9 9 15 11 11 16 13 13 16 14 14 15 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 32 6 17 18 17 18 18 7 8 8 4 19 20 19 20 20 21 22 23 22 23 23 12 24 24 11 13 13 3 9 9 9 14 14 25 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 116.0652 110.6216 112.8968 109.4144 109.1405 109.8281 108.5493 106.8235 115.2046 124.7118 120.0625 109.8125 109.7422 109.2151 110.7638 108.9274 108.3444 110.1675 110.4781 113.3323 108.137 105.6485 108.8516 127.8946 117.6387 114.4666 119.8742 118.0804 122.0455 125.961 110.7703 123.2687 121.9121 119.1017 118.9862 110.0144 113.8453 109.1814 108.9131 107.9684 106.7165 118.9657 122.641 118.3872 120.0042 120.3818 119.6141 120.008 120.0157 119.9759 119.9905 120.0038 120.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 32 32 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 4 4 4 8 8 8 4 4 7 7 5 5 5 24 24 24 11 11 13 13 10 10 13 13 10 10 11 11 2 2 9 9 9 9 28 28 11 11 29 29 13 13 30 30 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 19 20 3 9 9 14 7 8 7 8 7 8 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 12 24 12 24 25 26 27 25 26 27 1 3 1 3 2 14 2 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 179.9981 58.0164 -60.6163 0.0055 -179.9421 -3.9961 175.9746 -61.5605 116.7598 61.073 -120.6067 177.6341 -4.0456 -58.4105 62.9604 -177.972 179.1874 -59.4418 59.6258 62.7311 -175.8981 -56.8305 -35.4042 84.0123 -153.5274 146.1911 -94.3924 28.0679 -178.247 1.7425 -0.0029 179.9865 -105.6576 16.901 136.0265 74.3527 -163.0887 -43.9632 149.9441 -30.0051 -30.056 149.9948 -0.0276 -179.9984 179.9724 0.0017 179.9948 -0.9199 -0.0052 179.08 -179.9619 0.0271 0.0097 179.9987 -0.0026 179.7969 -179.127 0.6724 -0.0174 -179.9544 179.9935 0.0565 0.0139 179.9508 -179.7857 0.1512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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= 8256 NPrTT= 42000 LenC2= 7465 LenP2D= 24412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.78D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00107 0.00195 0.00423 0.01142 0.01235 0.01360 0.01643 0.01915 0.02156 0.02157 0.02163 0.02179 0.02201 0.02209 0.02250 0.02285 0.02402 0.02775 0.03820 0.05227 0.05422 0.05489 0.05624 0.06926 0.06978 0.07187 0.07343 0.07723 0.09563 0.11174 0.12778 0.13619 0.15230 0.15884 0.15968 0.15983 0.15996 0.16000 0.16001 0.16005 0.16022 0.16046 0.16131 0.18845 0.21356 0.21612 0.21930 0.22029 0.22636 0.23568 0.24294 0.24749 0.25033 0.25433 0.26869 0.28455 0.29646 0.31469 0.31766 0.32806 0.33573 0.33980 0.34040 0.34076 0.34134 0.34215 0.34263 0.34321 0.34422 0.34534 0.34745 0.35093 0.35123 0.35233 0.35274 0.35304 0.35821 0.41315 0.42817 0.44496 0.46047 0.46538 0.47160 0.48969 0.52077 0.56821 0.61590 0.77848 0.88192 RFO step: Lambda=-3.07369576D-09. 1 2 0.00095293 0.00000047 0.00000024 0.00000000 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.82513 2.60512 2.60676 1.93119 2.42197 2.88634 2.89865 2.10095 2.08928 2.86974 2.57729 2.08651 2.08824 2.09387 2.09431 2.08200 2.85818 2.08169 2.77654 2.71841 2.69011 2.68035 2.09304 2.08378 2.09395 2.65208 2.06757 2.65556 2.06668 2.68900 2.06807 2.07087 2.03588 1.88396 2.00672 1.91363 1.92251 1.84946 1.89860 1.86677 2.01817 2.08862 2.17633 1.87047 1.89222 1.88652 1.97312 1.95017 1.88877 1.93433 1.94437 1.96551 1.86358 1.88129 1.87014 2.23877 2.04256 2.00180 2.06393 2.13408 2.08517 2.12618 2.00305 2.15395 2.13527 2.06142 2.08649 1.93395 1.97340 1.93120 1.88311 1.86060 1.87693 2.10410 2.06427 2.11481 2.09266 2.06409 2.12644 2.08618 2.09954 2.09747 2.11175 2.08139 2.09004 3.06591 0.93082 -1.11281 0.01054 -3.13070 -0.00364 3.13758 -1.03334 2.12017 1.04778 -2.08190 3.09754 -0.03214 -1.13116 0.95268 3.08849 3.03556 -1.16378 0.97203 1.03382 3.11766 -1.02971 -0.85002 1.22233 -2.95903 2.27898 -1.93185 0.16997 3.13120 -0.02125 0.00268 3.13340 -2.17077 -0.05419 2.05243 0.98147 3.09806 -1.07851 -3.13246 0.00950 0.01170 -3.12953 -0.00176 3.14021 3.13734 -0.00388 -3.14123 0.00366 0.00296 -3.13534 -3.13910 0.00150 0.00214 -3.14045 -0.00028 -3.14140 3.13792 -0.00320 0.00057 3.14115 -3.14000 0.00059 -0.00152 3.14109 3.13960 -0.00098 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00024 0.00020 0.00020 0.00020 0.00009 0.00009 0.00009 -0.00015 -0.00012 -0.00004 -0.00001 0.00005 0.00004 0.00005 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00004 -0.00003 -0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00001 0.00006 0.00005 0.00002 0.00003 0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00007 -0.00004 0.00004 0.00003 0.00005 0.00002 0.00025 0.00026 0.00029 0.00030 0.00026 0.00027 -0.00011 -0.00011 -0.00008 -0.00012 -0.00012 -0.00009 -0.00012 -0.00012 -0.00009 -0.00016 -0.00017 -0.00018 -0.00018 -0.00019 -0.00019 0.00001 -0.00004 0.00002 -0.00002 -0.00013 -0.00013 -0.00012 -0.00008 -0.00009 -0.00007 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00007 0.00001 -0.00005 -0.00005 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00005 -0.00006 -0.00003 0.00000 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00006 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00103 0.00115 0.00103 0.00114 0.00096 0.00107 0.00014 0.00014 0.00011 0.00018 0.00018 0.00015 0.00017 0.00017 0.00014 0.00003 0.00002 0.00002 -0.00009 -0.00009 -0.00009 -0.00014 -0.00016 -0.00002 -0.00004 -0.00009 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00001 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00003 -0.00005 0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00002 0.00004 0.00005 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00005 2.82509 2.60519 2.60677 1.93114 2.42192 2.88636 2.89863 2.10096 2.08928 2.86973 2.57729 2.08652 2.08823 2.09388 2.09431 2.08200 2.85819 2.08169 2.77652 2.71840 2.69012 2.68035 2.09304 2.08378 2.09395 2.65208 2.06757 2.65556 2.06668 2.68901 2.06807 2.07087 2.03586 1.88397 2.00678 1.91357 1.92247 1.84946 1.89865 1.86675 2.01817 2.08860 2.17635 1.87047 1.89223 1.88654 1.97309 1.95016 1.88876 1.93435 1.94436 1.96554 1.86357 1.88127 1.87013 2.23879 2.04257 2.00178 2.06393 2.13409 2.08517 2.12619 2.00301 2.15399 2.13527 2.06141 2.08650 1.93394 1.97340 1.93122 1.88310 1.86059 1.87694 2.10410 2.06427 2.11481 2.09266 2.06408 2.12644 2.08619 2.09953 2.09746 2.11175 2.08140 2.09004 3.06596 0.93088 -1.11276 0.01053 -3.13070 -0.00365 3.13758 -1.03230 2.12132 1.04881 -2.08076 3.09850 -0.03107 -1.13102 0.95282 3.08860 3.03574 -1.16360 0.97217 1.03399 3.11784 -1.02957 -0.84999 1.22236 -2.95901 2.27889 -1.93194 0.16987 3.13106 -0.02141 0.00266 3.13337 -2.17086 -0.05428 2.05236 0.98141 3.09798 -1.07856 -3.13247 0.00950 0.01173 -3.12949 -0.00176 3.14020 3.13730 -0.00393 -3.14126 0.00361 0.00298 -3.13535 -3.13907 0.00153 0.00218 -3.14041 -0.00026 -3.14136 3.13797 -0.00313 0.00056 3.14115 -3.14000 0.00059 -0.00154 3.14106 3.13955 -0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.003886 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.486348e-09 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 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 11 12 12 12 13 13 14 14 15 15 16 6 10 11 32 10 5 6 17 18 7 8 19 20 21 22 23 12 24 10 11 13 14 25 26 27 15 28 16 29 16 30 31 1.495 1.3786 1.3794 1.0219 1.2817 1.5274 1.5339 1.1118 1.1056 1.5186 1.3638 1.1041 1.105 1.108 1.1083 1.1017 1.5125 1.1016 1.4693 1.4385 1.4235 1.4184 1.1076 1.1027 1.1081 1.4034 1.0941 1.4053 1.0936 1.423 1.0944 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 5 5 5 6 6 17 4 4 7 1 1 1 4 4 19 5 5 5 21 21 22 5 5 12 10 10 11 1 1 3 2 2 9 8 8 8 25 25 26 9 9 15 11 11 16 13 13 16 14 14 15 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 32 6 17 18 17 18 18 7 8 8 4 19 20 19 20 20 21 22 23 22 23 23 12 24 24 11 13 13 3 9 9 9 14 14 25 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 116.6474 107.9429 114.9768 109.6427 110.1515 105.966 108.782 106.9578 115.6325 119.669 124.6946 107.1698 108.4164 108.0895 113.0514 111.7362 108.2184 110.8287 111.4042 112.6157 106.775 107.7899 107.1512 128.2722 117.0303 114.695 118.2546 122.2738 119.4714 121.821 114.7665 123.4125 122.3418 118.1109 119.5472 110.8073 113.0672 110.6499 107.8941 106.6046 107.5402 120.5563 118.2738 121.1697 119.9007 118.2634 121.8358 119.5294 120.2946 120.176 120.9946 119.2549 119.7505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 32 32 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 4 4 4 8 8 8 4 4 7 7 5 5 5 24 24 24 11 11 13 13 10 10 13 13 10 10 11 11 2 2 9 9 9 9 28 28 11 11 29 29 13 13 30 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 6 6 6 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 19 20 3 9 9 14 7 8 7 8 7 8 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 12 24 12 24 25 26 27 25 26 27 1 3 1 3 2 14 2 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 175.664 53.332 -63.7595 0.6037 -179.3759 -0.2084 179.7703 -59.2059 121.4768 60.0333 -119.284 177.476 -1.8412 -64.8107 54.5843 176.9573 173.925 -66.6799 55.6931 59.2337 178.6288 -58.9983 -48.7027 70.0346 -169.5401 130.5758 -110.6869 9.7384 179.4047 -1.2178 0.1533 179.5308 -124.376 -3.1046 117.5958 56.2343 177.5057 -61.7939 -179.4767 0.5441 0.6705 -179.3087 -0.1009 179.9206 179.7561 -0.2224 -179.9792 0.2096 0.1697 -179.6415 -179.857 0.086 0.1224 -179.9346 -0.0163 -179.989 179.7895 -0.1832 0.0324 179.9747 -179.9085 0.0337 -0.0868 179.9712 179.8859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:12,7,8,15,16,13,14,4,6,5,9,11,10,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:32OOO1CC3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s1s3s9;s2s9;s8;s9;s11;s13;s14s15;s4;s4;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.086590 0.000000 2.302095 2.717226 0.000000 2.412130 6.365285 4.222084 0.000000 2.919412 6.569740 4.919150 1.514347 0.000000 1.421319 5.028692 2.718904 1.525815 2.533644 0.000000 3.590158 6.554308 5.115876 2.551373 1.507352 3.093845 0.000000 3.568296 7.126429 5.777802 2.535984 1.347092 3.587437 2.474094 0.000000 2.343772 2.398252 2.384367 4.741546 4.989976 3.662920 5.467767 5.310646 0.000000 1.361897 2.843336 1.221258 3.674980 4.193862 2.361350 4.602470 4.849786 1.484718 0.000000 3.569755 1.362799 2.904621 5.961149 6.109010 4.783647 6.352230 6.449913 1.380401 2.480242 0.000000 4.709753 7.756442 6.825103 3.957141 2.554048 4.887122 3.022958 1.494905 6.094647 5.858179 7.065998 0.000000 2.696936 3.667097 3.542615 4.817548 4.975560 4.094188 5.747136 4.967156 1.381261 2.458235 2.415936 5.705474 0.000000 4.689952 2.377354 4.277480 7.052806 7.068224 6.006538 7.372591 7.192502 2.391065 3.755617 1.394834 7.636166 2.789658 0.000000 4.065220 4.152331 4.733931 6.116836 6.115220 5.473361 6.858097 5.899434 2.391558 3.741120 2.789646 6.398039 1.394840 2.415870 0.000000 4.887525 3.653109 5.028424 7.119200 7.070915 6.294189 7.595818 6.952169 2.761333 4.245933 2.416068 7.335751 2.415995 1.394942 1.394798 0.000000 3.357178 7.146408 4.830717 1.096218 2.144421 2.159748 2.813987 3.234400 5.699836 4.502270 6.875220 4.574763 5.865420 8.032166 7.186817 8.167466 0.000000 2.673925 6.755238 4.625668 1.097539 2.141907 2.144336 3.477334 2.643336 4.848693 3.954868 6.173059 4.137858 4.653706 7.157904 5.897986 7.041031 1.761454 0.000000 2.067651 4.868947 2.673938 2.171754 2.822306 1.096451 2.805340 4.041382 4.002529 2.633781 4.894418 5.166070 4.696217 6.193193 6.037769 6.678806 2.503387 3.063676 0.000000 2.061180 5.305933 2.701849 2.148480 3.466778 1.096553 4.094023 4.471941 4.005366 2.644450 5.115692 5.853875 4.451361 6.363905 5.843273 6.669904 2.476924 2.439960 1.778044 0.000000 4.014401 6.951895 5.244045 2.653198 2.147753 3.151124 1.096116 3.311401 6.032739 4.957853 6.904761 3.990942 6.442331 8.037590 7.643980 8.365440 2.496955 3.686312 2.669346 3.981007 0.000000 3.246781 5.629536 4.490031 3.010440 2.150483 3.026244 1.094554 3.028785 4.796795 4.011480 5.520078 3.461033 5.249302 6.544237 6.317475 6.895412 3.460288 3.948717 2.551059 4.079931 1.773828 0.000000 4.564754 7.360480 6.139195 3.468585 2.184657 4.167939 1.093268 2.672205 6.304091 5.575700 7.131234 2.686468 6.492226 8.049183 7.488884 8.209956 3.653496 4.279239 3.889852 5.167134 1.744471 1.779494 0.000000 3.692561 7.411458 5.988055 2.729162 2.088296 3.818561 3.456439 1.088811 5.354803 4.992488 6.594436 2.183688 4.780661 7.259963 5.663511 6.855736 3.474682 2.375311 4.513338 4.524822 4.187473 3.978040 3.740371 0.000000 5.628717 8.829977 7.777073 4.510568 3.169956 5.643930 3.607691 2.133269 7.137605 6.840121 8.144083 1.093936 6.702239 8.713433 7.383605 8.367699 4.943240 4.621628 5.931090 6.552697 4.419393 4.247336 3.075892 2.621597 0.000000 4.855544 7.500122 6.758978 4.282845 2.781075 5.017428 2.679439 2.178830 6.132320 5.876814 6.950955 1.092062 5.945068 7.547528 6.632706 7.402874 4.853952 4.702599 5.070207 6.064466 3.686847 2.937484 2.128920 3.094090 1.778692 0.000000 4.909079 7.687334 7.033512 4.584990 3.313258 5.366227 3.907178 2.123841 5.930414 5.959798 6.854336 1.095404 5.355230 7.236877 5.836845 6.776024 5.347474 4.604381 5.742426 6.309146 4.934128 4.142345 3.663067 2.427555 1.770859 1.755186 0.000000 2.431476 4.564426 3.836619 4.162420 4.404612 3.699461 5.410098 4.304938 2.169234 2.695135 3.410620 5.188663 1.086034 3.875311 2.136690 3.388955 5.213710 3.811257 4.496170 4.024414 6.091746 5.113025 6.156122 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2.521775 4.365841 0.000000 6.127622 4.561181 6.168485 8.388717 8.402781 7.599687 8.966945 8.264393 3.924350 5.393004 3.433412 8.651289 3.433266 2.163519 2.184790 1.095859 9.440617 8.246916 7.914483 7.944576 9.879818 8.334449 9.352006 8.087481 9.516383 9.063044 7.894200 4.351478 2.517827 2.516854 0.000000 3.670656 1.021941 1.678199 5.841975 6.429256 4.380541 6.561289 7.185086 2.475800 2.314353 1.953402 8.169729 3.889378 3.244198 4.662300 4.396765 6.487588 6.178988 4.235601 4.354871 6.984813 5.697571 7.380904 7.312953 9.181421 8.294658 8.058695 4.587317 3.592839 5.741326 5.361847 0.000000 0.8568449 0.2658348 0.2184057 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= 188 188 188 188 188 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 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= 8256 NPrTT= 42000 LenC2= 7391 LenP2D= 24041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.11D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.333558165327 -729.384798858987 -0.051240693660 -729.595873023641 -0.211074164654 -728.699922155913 0.895950867728 -729.588085496531 -0.888163340619 -729.689346107171 -0.101260610640 -729.689967526967 -0.000621419796 -729.690238343323 -0.000270816357 -729.690290980637 -0.000052637313 -729.690294359767 -0.000003379130 -729.690002027517 0.000292332250 -729.690002662665 -0.000000635148 -729.690002523344 0.000000139321 -729.690002776757 -0.000000253413 -729.690002795818 -0.000000019060 -729.690002796566 -0.000000000748 -729.690002796708 -0.000000000142 -729.690002796713 -0.000000000005 -729.690002797 18 7.272472739228e+02 -3.840708041888e+03 1.314725831524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07454532e+00 6.37896660e-01 -2.76417069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002768506 0.019764241 -0.002696861 0.023245058 0.001021141 0.020318103 0.001324482 -0.065295872 0.013616951 0.002373782 0.018259965 -0.002095535 -0.003656904 -0.005645667 0.012186720 -0.029019961 -0.023734957 -0.006662356 -0.004277283 -0.006547643 -0.000267497 0.002067165 0.002562460 -0.012584150 -0.040895516 -0.019525697 -0.012806461 0.016844264 0.060779631 -0.004939189 0.018471929 -0.000321856 0.008273993 0.003321414 0.001323874 0.001075969 0.002479481 0.027699279 -0.012417917 0.016540740 0.005390362 0.007820392 -0.005946745 0.011928129 -0.011710885 0.007007779 0.002364640 0.003807248 -0.002528022 -0.008623294 0.000005901 0.000459397 0.002295002 -0.006247538 0.000699899 -0.004618489 0.004732872 0.001922466 -0.007183968 -0.002951633 -0.000837751 -0.008323237 0.000830465 0.005804689 -0.002089361 0.006826654 -0.000834065 0.005242838 0.003297858 0.001607305 0.002645747 -0.008621107 -0.008002002 0.005472090 0.000801325 -0.000971231 -0.002913636 0.005965837 0.002389252 0.007268924 -0.000862830 -0.005869499 -0.004005848 0.000212191 0.002728719 -0.003681692 0.004038639 -0.000693240 0.004841131 -0.003593203 0.004752610 0.003986658 0.001028141 -0.013276719 -0.020334897 -0.006382097 0.065295872 0.013636883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.719380531975 -729.719388870916 -0.000008338940 -729.719388857378 0.000000013538 -729.719388884809 -0.000000027431 -729.719388889266 -0.000000004457 -729.719388889951 -0.000000000685 -729.719388890025 -0.000000000074 -729.719388890016 0.000000000009 -729.719388890 8 7.260999651869e+02 -3.795108821967e+03 1.292701564623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815917 -18.779306 -18.773986 -10.040913 -9.979936 -9.964020 -9.929493 -9.920794 -9.919146 -9.911023 -9.910058 -9.909920 -9.909842 -9.897263 -9.892953 -9.890850 -1.020465 -0.969567 -0.934994 -0.785088 -0.749882 -0.713208 -0.688936 -0.678536 -0.652681 -0.615192 -0.591106 -0.564913 -0.549443 -0.527006 -0.489022 -0.470607 -0.468350 -0.443526 -0.431716 -0.427966 -0.411890 -0.405785 -0.391007 -0.389300 -0.384153 -0.374728 -0.359374 -0.350118 -0.348788 -0.342764 -0.337821 -0.332459 -0.330388 -0.317624 -0.305305 -0.299963 -0.296702 -0.291145 -0.267204 -0.240739 -0.238950 -0.205440 -0.202821 -0.090355 -0.035044 -0.011931 -0.000930 0.043295 0.071103 0.087149 0.095570 0.102229 0.108890 0.110905 0.120386 0.130685 0.133456 0.137552 0.139187 0.144368 0.149808 0.156269 0.160593 0.163629 0.171356 0.172019 0.186762 0.197537 0.204659 0.206608 0.210140 0.214886 0.235914 0.245709 0.256753 0.260776 0.265018 0.268450 0.270542 0.282190 0.285508 0.287967 0.303904 0.315257 0.330357 0.331496 0.334233 0.347594 0.356710 0.359392 0.364576 0.367924 0.373740 0.375016 0.385685 0.394709 0.396410 0.400205 0.410838 0.416305 0.426371 0.448777 0.452949 0.457873 0.465397 0.481406 0.490601 0.499704 0.502570 0.518856 0.528109 0.537054 0.589864 0.601463 0.606152 0.621852 0.630373 0.671813 0.692519 0.703661 0.710012 0.731960 0.737520 0.760744 0.767164 0.836978 0.866287 0.882585 0.894738 0.902174 0.917809 0.944366 0.960486 0.974098 0.986146 1.001776 1.011903 1.034994 1.037560 1.046155 1.047841 1.072458 1.088649 1.104936 1.117776 1.135565 1.140501 1.155660 1.175548 1.193019 1.212672 1.266614 1.279740 1.317626 1.343302 1.393738 1.456054 1.649117 1.748260 1.766328 22.258980 22.388715 22.484942 22.527043 22.557439 22.571813 22.608065 22.621288 22.656073 22.663598 22.672846 22.733116 22.765731 41.504293 41.542653 41.548439 29.115273 29.116021 29.117385 15.956252 15.956218 15.958955 15.952730 15.956335 15.954686 15.956482 15.957693 15.955739 15.954544 15.956801 15.956119 15.956837 2.461205 2.540146 2.828200 1.568050 1.465759 1.616528 1.559601 1.738640 1.459184 1.526593 1.569334 1.553174 1.666388 1.637259 1.478011 1.420495 1.475513 1.141037 1.996137 1.402750 1.253861 1.520710 1.304865 1.376778 1.169582 1.161175 1.015183 1.234285 1.421809 1.548338 1.123645 1.637109 1.564817 1.297225 1.854208 1.905813 1.447697 1.426295 2.222148 2.520569 1.290212 1.197593 1.673989 1.908160 1.591243 1.420293 1.843502 2.185665 1.194702 1.653888 1.202297 1.140386 1.906553 1.372147 1.090684 1.310909 1.256953 1.196486 1.261065 1.189030 1.020852 1.096285 1.438780 1.314778 1.471407 1.678847 1.228461 2.202816 1.237679 1.510511 1.591098 1.237741 1.223047 1.171369 1.396100 1.303071 1.469844 1.464450 1.380696 1.488782 1.397511 1.489235 1.412479 1.459062 1.522901 1.698698 1.509322 2.199659 1.884237 1.658896 2.129086 2.175533 1.829782 1.489158 1.856611 1.811510 2.002923 1.976922 1.836557 1.716291 2.152407 1.936739 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85928 0.94991 0.89946 0.99608 1.18462 1.24214 0.17026 0.38750 0.44320 1.13229 0.85944 0.94740 0.89784 1.20420 1.00999 1.24512 0.39181 0.23034 0.49103 1.13249 0.85925 0.96301 0.88622 1.26424 1.05483 1.06845 0.45900 0.24721 0.40786 1.17426 0.81415 0.72413 0.68586 0.87055 0.90233 0.90577 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0.000005059 -0.000001627 -0.000000406 -0.000000670 -0.000002353 -0.000001152 0.000001527 -0.000001636 -0.000001771 -0.000001896 -0.000000974 -0.000000629 -0.000002803 -0.000000975 0.000000416 -0.000003194 0.000000839 0.000001603 0.000002852 0.000001471 0.000000271 0.000001192 0.000002346 0.000000454 -0.000000283 0.000001283 0.000000111 0.000000815 0.000003214 0.000000385 -0.000000149 0.000000142 -0.000000017 -0.000002784 0.000000055 0.000000770 0.000001432 0.000005827 -0.000000195 -0.000000414 0.000002156 0.000007243 0.000005741 -0.000002260 204.13729999999993 AuxInfo=1/0/N:12,7,8,15,16,13,14,4,6,5,9,11,10,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:32OOO1CC3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s1s3s9;s2s9;s8;s9;s11;s13;s14s15;s4;s4;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000103382 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:12,7,8,15,16,13,14,4,6,5,9,11,10,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:32OOO1CC3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s1s3s9;s2s9;s8;s9;s11;s13;s14s15;s4;s4;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17192.inp" -scrdir="/scratch/" chk=000103382-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 000103382 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000145 0.000034 0.083166 0.030549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.182796e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.5878749099 192 448 192 59 59 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 0 204.13729999999993 AuxInfo=1/0/N:12,7,8,15,16,13,14,4,6,5,9,11,10,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:32OOO1CC3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s1s3s9;s2s9;s8;s9;s11;s13;s14s15;s4;s4;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.248249 0.000000 2.325141 2.589319 0.000000 2.437573 6.566932 4.235823 0.000000 3.023091 7.057633 4.942756 1.527387 0.000000 1.494993 5.174558 2.736062 1.533899 2.581531 0.000000 3.740888 7.239297 5.125980 2.577960 1.518601 3.143090 0.000000 3.655721 7.677154 5.829015 2.501042 1.363842 3.630681 2.554212 0.000000 2.399226 2.468872 2.423907 4.825365 5.150695 3.772334 5.667354 5.497833 0.000000 1.378568 2.874908 1.281652 3.721825 4.277463 2.446247 4.716937 4.934840 1.469280 0.000000 3.712878 1.379437 2.862847 6.145348 6.498069 4.941597 6.858392 6.900636 1.438522 2.495843 0.000000 4.864809 8.566949 6.947755 3.958074 2.589026 4.988782 3.165656 1.512486 6.366265 6.012481 7.704814 0.000000 2.807366 3.749564 3.712620 4.961831 5.055265 4.302133 5.782886 5.037943 1.423545 2.533562 2.472007 5.733780 0.000000 4.867698 2.399674 4.280202 7.290688 7.517015 6.210392 7.928624 7.726095 2.468507 3.797413 1.418380 8.369813 2.838362 0.000000 4.210696 4.223976 4.878190 6.318300 6.306513 5.705527 7.012203 6.118593 2.455078 3.813404 2.845101 6.601375 1.403422 2.461507 0.000000 5.056816 3.687199 5.095586 7.356913 7.429675 6.519386 7.988879 7.387202 2.828491 4.297201 2.444129 7.884451 2.441914 1.405261 1.422959 0.000000 3.379687 7.301330 4.821302 1.111774 2.170394 2.127689 2.842964 3.217357 5.775137 4.546200 7.028237 4.592334 6.026463 8.241641 7.397707 8.393642 0.000000 2.653439 6.822929 4.657166 1.105598 2.172273 2.160378 3.517321 2.587788 4.903966 3.979948 6.271334 4.095928 4.843449 7.319112 6.134871 7.255252 1.781968 0.000000 2.120633 5.100375 2.612039 2.213203 2.852552 1.104135 2.836345 4.080046 4.054946 2.671311 5.059324 5.270333 4.765850 6.382321 6.141710 6.829268 2.545017 3.105918 0.000000 2.117087 5.204765 2.741649 2.197596 3.536545 1.105047 4.138632 4.532783 4.103313 2.740614 5.132857 5.962586 4.774996 6.442435 6.151100 6.862562 2.452984 2.515623 1.789737 0.000000 4.318776 7.762659 5.464163 2.776416 2.174970 3.360976 1.108029 3.327277 6.388492 5.266658 7.535283 4.021486 6.649029 8.699919 7.936301 8.868495 2.592195 3.791210 2.935791 4.173388 0.000000 3.362172 6.363586 4.373571 2.943923 2.182386 2.943152 1.108264 3.228945 5.006772 4.069128 6.071545 3.822722 5.296577 7.163447 6.511721 7.346088 3.348906 3.929964 2.368242 3.967172 1.778991 0.000000 4.616357 7.985265 6.046973 3.529999 2.192438 4.196750 1.101748 2.726612 6.350116 5.563378 7.525468 2.767369 6.312327 8.486628 7.426662 8.437847 3.798219 4.346390 3.894681 5.217741 1.785367 1.778270 0.000000 3.686698 7.761225 5.987760 2.643348 2.106917 3.797105 3.524030 1.101583 5.468790 5.003011 6.904162 2.212074 4.875036 7.667955 5.907436 7.238641 3.407730 2.249338 4.496523 4.525398 4.200064 4.132962 3.814646 0.000000 5.758083 9.587860 7.914251 4.571381 3.322132 5.784131 3.961912 2.168993 7.335419 6.972981 8.701318 1.107590 6.634198 9.340692 7.454787 8.786440 5.063346 4.565550 6.137376 6.681900 4.646564 4.764031 3.509122 2.553524 0.000000 5.217324 8.724046 7.083683 4.303025 2.790432 5.223082 2.788953 2.193279 6.696775 6.270648 7.961893 1.102691 6.209729 8.670083 7.094431 8.284095 4.826301 4.691038 5.275259 6.259573 3.625006 3.416147 2.058080 3.137297 1.786955 0.000000 4.944704 8.328278 7.011631 4.555342 3.286596 5.383259 3.895297 2.167370 6.057224 5.963322 7.343259 1.108069 5.238779 7.840512 5.919467 7.215534 5.351195 4.590403 5.703691 6.365502 4.871785 4.318045 3.520234 2.584930 1.776514 1.783316 0.000000 2.442708 4.630336 4.019228 4.213605 4.217026 3.859056 5.119483 4.046556 2.167740 2.740565 3.454057 4.774760 1.094110 3.932261 2.180858 3.444118 5.312414 4.003067 4.454921 4.437086 6.011041 4.815636 5.618357 3.809612 5.622642 5.354326 4.315982 0.000000 5.828870 2.598599 4.919669 8.263957 8.520781 7.101294 8.850743 8.782992 3.450259 4.657106 2.162615 9.415003 3.931833 1.093637 3.462435 2.189094 9.176262 8.327341 7.195781 7.267669 9.586824 8.025689 9.411480 8.749006 10.401094 9.670381 8.882118 5.025588 0.000000 4.862579 5.318137 5.845395 6.723432 6.578712 6.333234 7.378488 6.161925 3.448238 4.702098 3.939430 6.476970 2.171815 3.449298 1.094376 2.188151 7.826473 6.437468 6.841734 6.832890 8.357154 6.997228 7.683700 5.868120 7.231298 7.053574 5.674389 2.521776 4.365840 0.000000 6.127622 4.561181 6.168485 8.388717 8.402781 7.599687 8.966946 8.264393 3.924349 5.393005 3.433412 8.651289 3.433266 2.163520 2.184790 1.095859 9.440617 8.246916 7.914482 7.944576 9.879818 8.334449 9.352007 8.087481 9.516384 9.063044 7.894201 4.351479 2.517827 2.516854 0.000000 3.670656 1.021942 1.678199 5.841975 6.429256 4.380541 6.561289 7.185086 2.475800 2.314353 1.953402 8.169729 3.889379 3.244198 4.662300 4.396765 6.487588 6.178988 4.235601 4.354871 6.984812 5.697571 7.380905 7.312953 9.181422 8.294658 8.058695 4.587317 3.592840 5.741326 5.361847 0.000000 C13H16O3 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 0 204.13729999999993 AuxInfo=1/0/N:12,7,8,15,16,13,14,4,6,5,9,11,10,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:32OOO1CC3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s1s3s9;s2s9;s8;s9;s11;s13;s14s15;s4;s4;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8568449 0.2658348 0.2184057 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= 8256 NPrTT= 42000 LenC2= 7391 LenP2D= 24041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.11D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.387293562366 -729.501601313842 -0.114307751476 -729.602030918294 -0.100429604452 -728.783624780508 0.818406137786 -729.635615879879 -0.851991099370 -729.715555917173 -0.079940037294 -729.718625809388 -0.003069892215 -729.719270693663 -0.000644884275 -729.719314019219 -0.000043325556 -729.719322990481 -0.000008971262 -729.719384554465 -0.000061563984 -729.719384525531 0.000000028934 -729.719384860321 -0.000000334789 -729.719384967754 -0.000000107434 -729.719385003334 -0.000000035579 -729.719385004484 -0.000000001150 -729.719385004567 -0.000000000084 -729.719385004587 -0.000000000020 -729.719385004576 0.000000000011 -729.719385005 19 7.261000464885e+02 -3.795108936592e+03 1.292701630189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256555. 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= 18528 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= 7.93D-15 1.01D-09 XBig12= 3.97D+02 1.24D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 1.27D+02 2.77D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 7.38D-01 8.31D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 2.75D-04 1.40D-03. 55 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 3.18D-08 2.10D-05. 6 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 3.13D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 9.56D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 447 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.716 8.244 180.448 13.269 -10.123 95.441 303.765 3.623 380.837 40.660 -43.557 156.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1745.200S 2017-07-29T22:30:07.000+02:00 -18.81592 -18.77931 -18.77399 -10.04091 -9.97994 -9.96402 -9.92949 -9.92079 -9.91914 -9.91102 -9.91006 -9.90992 -9.90984 -9.89726 -9.89295 -9.89085 -1.02046 -0.96957 -0.93499 -0.78509 -0.74988 -0.71321 -0.68893 -0.67854 -0.65268 -0.61519 -0.59111 -0.56491 -0.54944 -0.52701 -0.48902 -0.47061 -0.46835 -0.44353 -0.43172 -0.42796 -0.41189 -0.40578 -0.39101 -0.38930 -0.38415 -0.37473 -0.35937 -0.35012 -0.34879 -0.34276 -0.33782 -0.33246 -0.33039 -0.31763 -0.30531 -0.29996 -0.29670 -0.29115 -0.26720 -0.24074 -0.23895 -0.20544 -0.20282 -0.09035 -0.03504 -0.01193 -0.00093 0.04329 0.07110 0.08715 0.09558 0.10223 0.10889 0.11090 0.12038 0.13068 0.13346 0.13755 0.13919 0.14438 0.14981 0.15627 0.16059 0.16363 0.17136 0.17202 0.18676 0.19754 0.20467 0.20661 0.21015 0.21489 0.23592 0.24571 0.25676 0.26079 0.26503 0.26845 0.27054 0.28219 0.28551 0.28799 0.30390 0.31525 0.33037 0.33151 0.33422 0.34759 0.35670 0.35939 0.36458 0.36793 0.37375 0.37502 0.38567 0.39471 0.39641 0.40020 0.41084 0.41630 0.42637 0.44880 0.45294 0.45787 0.46540 0.48143 0.49060 0.49971 0.50257 0.51886 0.52812 0.53705 0.58986 0.60145 0.60615 0.62187 0.63038 0.67180 0.69252 0.70368 0.71002 0.73197 0.73755 0.76073 0.76716 0.83699 0.86628 0.88257 0.89473 0.90217 0.91781 0.94438 0.96049 0.97411 0.98615 1.00177 1.01191 1.03498 1.03757 1.04616 1.04784 1.07246 1.08866 1.10495 1.11778 1.13557 1.14050 1.15566 1.17555 1.19302 1.21268 1.26662 1.27974 1.31763 1.34331 1.39374 1.45605 1.64912 1.74824 1.76632 22.25898 22.38872 22.48494 22.52704 22.55744 22.57181 22.60807 22.62129 22.65608 22.66360 22.67285 22.73312 22.76573 41.50429 41.54265 41.54844 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264846 -0.409438 -0.342579 -0.561412 0.483619 -0.261049 -0.830128 -0.317236 0.053068 0.272973 0.160677 -0.733230 -0.320025 -0.339501 -0.247572 -0.186413 0.201652 0.229727 0.239608 0.236148 0.219794 0.233483 0.227489 0.209864 0.224473 0.218721 0.227348 0.269034 0.256719 0.231302 0.231653 0.386079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.264846 -0.023360 -0.342579 -0.130033 0.483619 0.214706 -0.149363 -0.107372 0.053068 0.272973 0.160677 -0.062689 -0.050991 -0.082782 -0.016270 0.045240 0.00000 -1.13182748e+00 7.11899049e-01 -2.69377006e-01 1.82716132e+02 8.24401986e+00 1.80448161e+02 1.32687288e+01 -1.01229689e+01 9.54407961e+01 -0.0007 -0.0006 -0.0002 3.2630 4.3930 10.2601 17.3405 27.0920 31.0124 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 17.1689 26.7194 30.9713 76.0640 97.5159 112.2806 122.7426 135.3620 165.8374 214.3267 230.9876 255.4169 279.2576 298.9500 324.9550 383.7237 412.1106 431.6960 441.0632 486.8680 494.5748 520.6589 543.9560 554.5995 655.7017 675.2577 739.1510 755.4643 772.5046 781.2565 792.9283 830.9819 858.0804 864.3776 873.1815 917.5347 957.4499 966.6347 975.7980 989.9541 1025.6699 1033.3849 1041.1863 1043.9462 1058.4024 1067.6152 1123.6988 1126.6765 1168.8417 1191.5586 1220.4736 1226.4551 1233.8531 1253.5166 1284.0541 1339.1639 1353.2778 1366.1798 1386.2803 1394.5597 1401.8393 1408.2918 1432.0947 1444.5411 1463.5692 1466.1239 1467.1249 1470.7419 1478.3134 1483.7277 1553.5596 1582.8755 1642.3781 1698.6023 2959.4643 2964.6645 2967.7146 3007.2833 3014.9617 3031.9081 3036.3814 3045.8279 3071.2127 3081.7836 3090.9420 3097.2540 3135.9824 3154.5257 3171.8674 3179.6379 4.7397 3.3316 3.4344 4.6712 3.8850 1.0747 2.5461 1.7394 4.1275 3.2608 2.3491 4.5616 5.0584 2.5090 4.0073 2.2864 3.6546 3.4853 5.8498 3.4216 4.1405 3.3403 3.1014 3.7098 6.5328 4.8209 2.6582 3.1155 1.4871 3.9125 3.1716 1.6492 1.1699 3.6754 1.3431 1.7313 2.1192 1.3638 1.6116 1.3253 2.2733 1.9154 1.5094 1.6536 1.8443 4.8416 2.6160 1.7878 1.0789 1.2309 1.6263 1.7163 1.2210 3.0104 2.1427 1.6682 1.3765 1.3444 2.4655 1.3821 1.2203 3.7599 2.9618 1.0955 1.0861 1.1285 1.1276 1.8699 1.0683 1.0744 4.7440 4.7192 5.1111 6.5547 1.0635 1.0404 1.0383 1.0684 1.0583 1.0966 1.0969 1.0950 1.0905 1.1065 1.0961 1.0944 1.0868 1.0902 1.0951 1.0993 0.0008 0.0014 0.0019 0.0159 0.0218 0.0080 0.0226 0.0188 0.0669 0.0883 0.0738 0.1753 0.2324 0.1321 0.2493 0.1984 0.3657 0.3827 0.6705 0.4779 0.5967 0.5335 0.5407 0.6723 1.6549 1.2951 0.8557 1.0476 0.5229 1.4070 1.1749 0.6710 0.5075 1.6179 0.6034 0.8588 1.1446 0.7508 0.9041 0.7653 1.4090 1.2051 0.9641 1.0618 1.2172 3.2514 1.9462 1.3371 0.8684 1.0297 1.4273 1.5211 1.0952 2.7870 2.0815 1.7626 1.4852 1.4784 2.7916 1.5836 1.4129 4.3935 3.5789 1.3469 1.3707 1.4292 1.4300 2.3831 1.3755 1.3935 6.7460 6.9665 8.1230 11.1426 5.4882 5.3878 5.3881 5.6928 5.6680 5.9393 5.9582 5.9851 6.0600 6.1919 6.1701 6.1857 6.2970 6.3916 6.4911 6.5483 0.9681 0.0669 0.0338 0.6061 0.7279 1.5346 1.0041 1.6705 0.6464 1.4278 1.1542 0.6704 9.4691 1.3698 3.2684 4.8769 5.7232 0.5452 4.2509 7.4104 21.7550 11.1998 7.2971 14.6808 7.8678 10.6516 4.6464 23.3496 80.6964 2.8097 14.0668 23.5949 115.5363 3.8657 9.3073 0.2823 26.5882 1.4705 6.6284 0.0711 10.5483 13.7706 0.2744 3.5013 11.3535 189.4406 14.2102 76.1007 27.5627 12.8640 250.7655 28.9499 0.8896 125.0586 271.7131 1.4925 9.7176 16.0805 111.2017 11.2511 22.7305 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