Gaussian 09 GINC-KIMIK2065 CBGUSER 000230650 EM64L-G09RevD.01 4-Jan-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 222.1326999999999 0 1 AuxInfo=1/0/N:17,11,16,14,15,12,13,7,10,6,9,8,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s6;s4s5;s9;s1;s10;s10;s12;s13;s14s15;s11;s6;s7;s7;s5;s11;s11;s12;s13;s2;s14;s15;s17;s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3700.inp" -scrdir="/scratch/" chk=000230650.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 000230650 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 16 14 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 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 5 5 5 6 6 6 7 7 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 8 11 7 26 8 9 6 9 21 7 8 18 19 20 10 12 13 17 22 23 14 24 15 25 16 27 16 28 32 29 30 31 1.3586 1.4682 1.4257 0.9967 1.2119 1.2176 1.4696 1.4059 1.0224 1.5469 1.5374 1.1333 1.1087 1.1049 1.4956 1.4019 1.4011 1.5128 1.1062 1.104 1.3974 1.0917 1.3976 1.0904 1.399 1.0893 1.3992 1.0892 1.0898 1.0972 1.1005 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 6 6 9 5 5 5 7 7 8 2 2 2 6 6 19 1 1 3 4 4 5 9 9 12 1 1 1 17 17 22 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 11 11 11 29 29 30 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 26 9 21 21 7 8 18 8 18 18 6 19 20 19 20 20 3 6 6 5 10 10 12 13 13 17 22 23 22 23 23 14 24 24 15 25 25 16 27 27 16 28 28 15 32 32 29 30 31 30 31 31 118.6464 110.203 120.6423 115.5797 122.4411 110.7486 107.5329 109.675 108.8263 110.6326 109.3575 111.0831 103.295 110.036 111.0941 111.3221 109.7285 123.7991 109.123 127.0699 120.6354 124.9746 114.3896 118.2994 121.235 120.441 109.8856 100.3545 108.3586 113.4865 112.907 111.0223 119.6425 119.8982 120.4569 119.5975 120.3818 120.0174 120.0501 119.8747 120.0745 120.1022 119.8746 120.0231 120.1611 119.9244 119.9141 111.3676 111.3323 111.6889 107.3226 107.5708 107.3301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 26 26 26 9 9 9 21 21 21 6 6 21 21 5 5 5 8 8 8 18 18 18 5 5 7 7 18 18 4 4 5 5 9 9 13 13 9 9 12 12 1 1 1 22 22 22 23 23 23 10 10 24 24 10 10 25 25 12 12 27 27 13 13 28 28 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 11 11 11 7 7 7 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 6 17 22 23 6 19 20 7 8 18 7 8 18 4 10 4 10 2 19 20 2 19 20 2 19 20 1 3 1 3 1 3 12 13 12 13 14 24 14 24 15 25 15 25 29 30 31 29 30 31 29 30 31 16 27 16 27 16 28 16 28 15 32 15 32 14 32 14 32 -1.2436 179.7224 76.7711 -163.4332 -47.0188 -60.7745 -179.9471 62.9636 -125.8376 115.3737 -3.4507 41.2758 -77.5129 163.6627 -2.0958 178.1212 -168.306 11.9109 -51.7777 62.6083 -174.7786 66.2253 -179.3887 -56.7756 -173.6045 -59.2185 63.3946 -106.5947 74.4115 133.3893 -45.6046 12.4334 -166.5605 48.9225 -129.2802 -131.3053 50.4919 -179.116 0.3203 -0.8984 178.5379 178.8227 -0.5173 0.6581 -178.6818 171.4576 -68.8041 51.1613 60.0146 179.753 -60.2817 -67.4477 52.2907 172.256 0.4968 -179.813 -178.9363 0.7539 -0.0167 -179.9011 179.3258 -0.5587 0.1393 179.9078 -179.5503 0.2182 -0.3812 179.8502 179.503 -0.2655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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= 8778 NPrTT= 44953 LenC2= 7729 LenP2D= 25027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00359 0.00585 0.00689 0.00753 0.00831 0.01159 0.01569 0.01705 0.02022 0.02053 0.02085 0.02100 0.02105 0.02107 0.02112 0.02122 0.02136 0.02224 0.04090 0.04653 0.04911 0.05097 0.05168 0.05490 0.05649 0.05870 0.05990 0.06233 0.06688 0.11610 0.11691 0.13727 0.14126 0.14716 0.15073 0.15778 0.15965 0.16000 0.16000 0.16008 0.16013 0.16034 0.16585 0.19037 0.19231 0.21828 0.21983 0.21998 0.22054 0.23094 0.23430 0.23600 0.24215 0.24737 0.25493 0.27533 0.27741 0.28286 0.30621 0.31016 0.32304 0.32705 0.33047 0.33113 0.33262 0.33681 0.33979 0.34010 0.34443 0.34647 0.34816 0.34839 0.34895 0.34931 0.36239 0.38044 0.41648 0.41722 0.42840 0.43923 0.44874 0.45567 0.45752 0.45981 0.47120 0.48196 0.52617 0.81726 0.97880 RFO step: Lambda=-9.05722684D-07. 1 2 3 0.00155840 0.00000135 0.00000000 0.00000095 0.00000044 0.00000044 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 D67 D68 D69 D70 2.59544 2.84313 2.77537 1.88801 2.38856 2.40244 2.77480 2.62851 1.93528 2.92384 2.91306 2.08574 2.08159 2.09624 2.84854 2.68114 2.68332 2.89089 2.08015 2.08597 2.66405 2.06909 2.66828 2.07198 2.67449 2.07013 2.67261 2.07013 2.07060 2.08937 2.08423 2.08520 2.04867 1.85507 2.12883 2.00792 2.12953 1.90571 1.91173 1.87440 1.91082 1.95929 1.90125 1.92899 1.84565 1.94340 1.91292 1.92452 1.90659 2.16299 1.95650 2.16364 2.12204 2.13061 2.03044 2.04456 2.15788 2.08066 1.92722 1.79915 1.89056 1.96149 1.94952 1.92914 2.10261 2.05896 2.12160 2.09918 2.11202 2.07151 2.09583 2.09242 2.09493 2.09738 2.09058 2.09520 2.09056 2.09777 2.09483 1.91099 1.93753 1.93577 1.88685 1.88758 1.90379 -0.03139 3.09889 1.52762 -2.65686 -0.61229 -1.07808 3.13621 1.06725 -2.31764 1.87326 -0.18903 0.63097 -1.46132 2.75958 -0.01393 3.11348 -2.94915 0.17826 -0.92391 1.10353 -3.08019 1.16893 -3.08681 -0.98734 -3.00048 -0.97303 1.12643 -1.64674 1.48353 2.54729 -0.60562 0.39875 -2.75416 0.25845 -2.86815 -2.86888 0.28770 3.13794 -0.00818 -0.01795 3.11912 -3.14131 0.03369 0.01557 -3.09262 3.04852 -1.15275 0.96678 1.05023 3.13215 -1.03150 -1.12966 0.95226 3.07179 0.00662 -3.13631 -3.13028 0.00997 -0.00190 -3.13610 3.10706 -0.02715 0.00723 3.14053 -3.13301 0.00028 -0.00958 3.14029 3.12460 -0.00871 0.00029 -0.00005 -0.00005 0.00000 0.00002 0.00009 -0.00012 -0.00004 -0.00004 -0.00015 -0.00022 0.00010 0.00001 -0.00002 -0.00003 -0.00011 0.00001 0.00006 0.00004 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 0.00002 -0.00001 -0.00003 0.00010 -0.00007 0.00004 0.00010 -0.00004 -0.00019 0.00004 0.00006 -0.00023 0.00006 0.00008 0.00005 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00015 0.00012 0.00001 -0.00003 0.00002 0.00008 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00006 -0.00001 -0.00006 0.00009 -0.00001 -0.00006 0.00010 -0.00001 0.00005 -0.00001 0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00006 -0.00001 0.00009 0.00008 0.00006 -0.00008 0.00006 0.00000 0.00005 -0.00022 0.00006 0.00003 -0.00001 -0.00017 -0.00008 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00018 -0.00009 0.00024 -0.00023 0.00009 0.00003 0.00002 -0.00012 -0.00013 0.00013 0.00005 0.00008 -0.00002 -0.00009 -0.00003 0.00001 -0.00004 0.00014 -0.00010 0.00002 -0.00004 0.00001 0.00018 -0.00025 0.00007 0.00001 -0.00007 -0.00006 0.00002 0.00001 0.00008 -0.00007 0.00011 -0.00004 -0.00002 -0.00024 0.00025 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00004 -0.00001 0.00002 0.00001 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0.00022 -0.00080 -0.00100 -0.00089 -0.00110 -0.00113 -0.00106 -0.00075 -0.00133 -0.00127 -0.00096 -0.00075 -0.00069 -0.00038 -0.00028 -0.00008 0.00037 0.00057 0.00038 0.00028 0.00058 0.00048 -0.00025 0.00018 -0.00045 -0.00002 0.00019 -0.00023 0.00030 -0.00013 2.59626 2.84300 2.77532 1.88795 2.38865 2.40255 2.77445 2.62828 1.93518 2.92352 2.91257 2.08602 2.08157 2.09623 2.84865 2.68090 2.68333 2.89117 2.08024 2.08593 2.66407 2.06906 2.66834 2.07196 2.67446 2.07011 2.67252 2.07010 2.07058 2.08937 2.08407 2.08514 2.04854 1.85474 2.12891 2.00861 2.12904 1.90566 1.91241 1.87430 1.90976 1.95961 1.90151 1.92803 1.84564 1.94353 1.91326 1.92472 1.90691 2.16291 1.95650 2.16371 2.12235 2.13006 2.03066 2.04471 2.15763 2.08075 1.92771 1.79919 1.89062 1.96122 1.94947 1.92889 2.10260 2.05908 2.12150 2.09909 2.11216 2.07146 2.09585 2.09243 2.09490 2.09740 2.09053 2.09524 2.09054 2.09772 2.09489 1.91065 1.93756 1.93569 1.88706 1.88750 1.90406 -0.03031 3.09906 1.52568 -2.65885 -0.61451 -1.07714 3.13726 1.06785 -2.31714 1.87468 -0.18824 0.63303 -1.45833 2.76194 -0.01216 3.11391 -2.94918 0.17689 -0.92381 1.10326 -3.07973 1.16918 -3.08693 -0.98673 -3.00042 -0.97335 1.12685 -1.64531 1.48407 2.54903 -0.60479 0.40060 -2.75321 0.25722 -2.86948 -2.86877 0.28771 3.13870 -0.00805 -0.01710 3.11934 3.14108 0.03269 0.01467 -3.09371 3.04739 -1.15382 0.96603 1.04890 3.13088 -1.03246 -1.13041 0.95157 3.07141 0.00635 -3.13639 -3.12991 0.01054 -0.00152 -3.13582 3.10764 -0.02667 0.00699 3.14071 -3.13346 0.00027 -0.00939 3.14006 3.12490 -0.00884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000054 0.006746 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.149686e-06 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 5 5 5 6 6 6 7 7 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 8 11 7 26 8 9 6 9 21 7 8 18 19 20 10 12 13 17 22 23 14 24 15 25 16 27 16 28 32 29 30 31 1.3734 1.5045 1.4687 0.9991 1.264 1.2713 1.4684 1.3909 1.0241 1.5472 1.5415 1.1037 1.1015 1.1093 1.5074 1.4188 1.42 1.5298 1.1008 1.1038 1.4098 1.0949 1.412 1.0964 1.4153 1.0955 1.4143 1.0955 1.0957 1.1056 1.1029 1.1034 -DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 8 7 6 6 9 5 5 5 7 7 8 2 2 2 6 6 19 1 1 3 4 4 5 9 9 12 1 1 1 17 17 22 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 11 11 11 29 29 30 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 26 9 21 21 7 8 18 8 18 18 6 19 20 19 20 20 3 6 6 5 10 10 12 13 13 17 22 23 22 23 23 14 24 24 15 25 25 16 27 27 16 28 28 15 32 32 29 30 31 30 31 31 117.3802 106.2877 121.9729 115.0451 122.0128 109.1889 109.5342 107.3951 109.4819 112.2591 108.9339 110.5232 105.7479 111.3487 109.6024 110.2671 109.2397 123.93 112.0989 123.9676 121.5842 122.0749 116.3357 117.1446 123.6372 119.2128 110.4217 103.0835 108.3209 112.3848 111.6994 110.5315 120.4709 117.9699 121.5586 120.2741 121.01 118.689 120.0821 119.887 120.0308 120.1708 119.7817 120.0462 119.7803 120.1932 120.0248 109.4918 111.0123 110.9116 108.1083 108.1503 109.0789 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 26 26 26 9 9 9 21 21 21 6 6 21 21 5 5 5 8 8 8 18 18 18 5 5 7 7 18 18 4 4 5 5 9 9 13 13 9 9 12 12 1 1 1 22 22 22 23 23 23 10 10 24 24 10 10 25 25 12 12 27 27 13 13 28 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 11 11 11 7 7 7 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 6 17 22 23 6 19 20 7 8 18 7 8 18 4 10 4 10 2 19 20 2 19 20 2 19 20 1 3 1 3 1 3 12 13 12 13 14 24 14 24 15 25 15 25 29 30 31 29 30 31 29 30 31 16 27 16 27 16 28 16 28 15 32 15 32 14 32 14 -1.7984 177.5533 87.5262 -152.227 -35.0817 -61.7693 179.6916 61.1489 -132.7912 107.3298 -10.8308 36.1517 -83.7273 158.1121 -0.7981 178.389 -168.9736 10.2136 -52.9363 63.2278 -176.4818 66.9749 -176.861 -56.5706 -171.9147 -55.7506 64.5398 -94.3513 85.0001 145.9492 -34.6993 22.8469 -157.8017 14.8081 -164.333 -164.3747 16.4842 179.791 -0.4684 -1.0283 178.7123 180.0163 1.9303 0.8919 -177.194 174.6671 -66.0479 55.3925 60.174 179.459 -59.1006 -64.7247 54.5603 176.0007 0.3796 -179.6975 -179.3516 0.5714 -0.1088 -179.6854 178.0211 -1.5554 0.4143 179.939 -179.5085 0.0162 -0.5489 179.9256 179.0265 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:17,11,16,14,15,12,13,7,10,6,9,8,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s6;s4s5;s9;s1;s10;s10;s12;s13;s14s15;s11;s6;s7;s7;s5;s11;s11;s12;s13;s2;s14;s15;s17;s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.269400 0.000000 2.268573 2.872139 0.000000 3.822359 4.847503 4.827630 0.000000 3.243541 2.838058 3.085174 2.281154 0.000000 2.361766 2.452008 2.465499 2.784144 1.469610 0.000000 3.540084 1.425744 2.958849 3.980789 2.482616 1.546896 0.000000 1.358597 2.976402 1.211930 3.789202 2.425839 1.537411 2.508271 0.000000 3.887980 4.155816 4.310909 1.217593 1.405897 2.498480 3.616672 3.485803 0.000000 5.155137 4.968865 5.270545 2.409745 2.439212 3.818822 4.761307 4.667169 1.495563 0.000000 1.468195 5.324472 2.751167 5.129476 4.527760 3.754761 4.795832 2.431851 5.167877 6.296045 0.000000 6.352352 5.880624 6.565161 3.011581 3.572321 4.849804 5.610810 5.900360 2.488006 1.401947 7.562083 0.000000 5.440767 5.298847 5.231666 3.531366 2.996280 4.423277 5.387876 4.893616 2.524444 1.401067 6.349850 2.432856 0.000000 7.561062 6.907834 7.611943 4.360896 4.748058 6.115007 6.823271 7.069082 3.776143 2.419954 8.685667 1.397430 2.803020 0.000000 6.815183 6.424029 6.501759 4.732587 4.333546 5.784451 6.643571 6.256612 3.799826 2.418820 7.656214 2.801704 1.397639 2.425191 0.000000 7.759540 7.144421 7.584206 5.066597 5.053926 6.507620 7.270834 7.220011 4.286463 2.791378 8.726719 2.422347 2.423338 1.398950 1.399151 0.000000 2.440285 5.558744 3.150481 6.247017 5.473852 4.420075 5.058261 3.099561 6.297734 7.513120 1.512763 8.757875 7.621252 9.930075 8.946713 10.013665 0.000000 2.381409 3.427258 3.328389 2.326386 2.136728 1.133293 2.216466 2.191580 2.572583 4.053849 3.843801 4.919157 4.883898 6.274804 6.247461 6.839185 4.527819 0.000000 4.409691 1.997279 4.024860 3.932720 2.781124 2.203805 1.108749 3.487357 3.630763 4.682013 5.756090 5.274596 5.508833 6.484339 6.677705 7.099870 6.070968 2.563657 0.000000 3.574746 2.081601 3.132816 4.713049 3.444261 2.203796 1.104925 2.740906 4.534209 5.779063 4.687471 6.633997 6.403040 7.882581 7.691528 8.347938 4.631376 2.592227 1.810324 0.000000 3.899284 2.452831 3.110396 3.200285 1.022360 2.121887 2.642875 2.837539 2.136312 2.629556 5.049987 3.749272 2.861953 4.730794 4.067883 4.859514 5.914970 3.022211 2.941852 3.677614 0.000000 1.990783 6.196074 3.762274 5.140604 5.016272 4.326670 5.516999 3.235395 5.384339 6.506253 1.106241 7.702065 6.621430 8.826014 7.902291 8.914104 2.201386 4.163831 6.378887 5.431445 5.671062 0.000000 2.096519 5.380655 2.582077 5.415925 4.551699 4.061351 5.117818 2.627398 5.241599 6.166842 1.103980 7.509594 5.978559 8.513662 7.203179 8.380366 2.192561 4.383813 6.113156 5.161717 4.905296 1.821745 0.000000 6.489200 6.023367 6.901306 2.838107 3.827318 4.885118 5.551334 6.108356 2.680845 2.164020 7.792370 1.091679 3.419717 2.165904 3.893249 3.414680 8.916065 4.754802 5.057449 6.508722 4.165404 7.884142 7.890078 0.000000 4.808420 4.979084 4.446575 3.762442 2.824924 4.113067 5.151769 4.254423 2.748950 2.167295 5.557479 3.421936 1.090368 3.893320 2.160334 3.411339 6.824127 4.699298 5.489531 6.092044 2.640255 5.898553 5.067442 4.320743 0.000000 3.948346 0.996687 2.148332 5.229536 3.117134 2.655552 2.001904 2.618202 4.516984 5.326353 4.784459 6.393603 5.450579 7.387994 6.593938 7.474499 4.945041 3.709509 2.856239 2.384497 2.710358 5.749092 4.728733 6.644673 4.937698 0.000000 8.493159 7.722230 8.607276 5.080101 5.663393 6.970297 7.592525 8.021520 4.644691 3.407878 9.660983 2.157763 3.892341 1.089329 3.412292 2.161260 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2.167637 2.546734 4.037674 3.966129 4.929235 4.888758 6.296705 6.266624 6.869519 4.623842 0.000000 4.501098 2.061182 3.964308 4.065093 2.731426 2.179643 1.101528 3.479881 3.657897 4.704430 5.856990 5.703010 5.155406 6.859001 6.413479 7.168042 6.324473 2.525611 0.000000 3.755182 2.138607 2.999865 4.805064 3.422670 2.193963 1.109283 2.740349 4.547551 5.802762 4.871362 6.916778 6.202473 8.152082 7.557862 8.434872 4.986457 2.594772 1.802543 0.000000 3.905304 2.386313 3.286135 3.245226 1.024106 2.116143 2.572338 2.918978 2.119855 2.653931 5.073778 4.019782 2.624881 4.999615 3.967611 4.981418 6.127467 2.960567 2.831557 3.625746 0.000000 2.055497 6.251119 3.766433 4.978204 4.943519 4.434060 5.703757 3.262030 5.189420 6.231047 1.100768 7.083602 6.711973 8.225980 7.908242 8.599232 2.198760 4.401941 6.552478 5.735692 5.591967 0.000000 2.127474 5.215596 2.467508 5.416616 4.554434 4.059282 5.052485 2.580662 5.215864 6.167058 1.103848 7.287337 6.309430 8.358357 7.521411 8.466580 2.192595 4.464739 6.051303 5.105921 4.907872 1.811762 0.000000 5.991926 6.636696 6.996990 2.485953 4.002385 5.036410 6.054913 6.008283 2.646669 2.160785 7.190578 1.094913 3.429267 2.191337 3.918898 3.450094 8.424833 4.743314 5.765010 6.940460 4.516905 7.014375 7.453657 0.000000 5.181036 4.189719 4.679945 4.076909 2.658388 4.020421 4.643026 4.468490 2.837620 2.196051 6.073798 3.450950 1.096442 3.922656 2.163868 3.433468 7.378598 4.728415 4.830733 5.683216 2.077808 6.366746 5.692861 4.343186 0.000000 3.978062 0.999091 2.045282 5.274036 3.106818 2.637192 1.994543 2.610103 4.497744 5.342575 4.781848 6.701197 5.190512 7.709156 6.441669 7.600388 5.267621 3.674433 2.875872 2.380125 2.711057 5.713491 4.484114 7.082091 4.343451 0.000000 8.137472 8.281550 8.840597 4.906201 5.859099 7.147567 8.031283 8.042471 4.671152 3.446211 9.198653 2.174057 3.922351 1.095466 3.441200 2.180570 10.561446 7.073468 7.699300 9.032940 6.025641 8.982335 9.261113 2.528737 5.018041 8.735941 0.000000 7.524592 6.445920 7.108947 5.846681 5.000474 6.432434 6.986427 6.928841 4.751605 3.446598 8.321046 3.919781 2.174935 3.441426 1.095466 2.179840 9.711040 7.025747 6.986440 8.064233 4.458452 8.456139 7.880444 5.014224 2.482621 6.668434 4.347907 0.000000 3.446014 6.857361 4.186674 7.018110 6.541746 5.619426 6.407608 4.220711 7.159344 8.332197 2.165981 9.334217 8.688845 10.521979 9.954511 10.807994 1.105645 5.697421 7.396799 6.032843 7.042883 2.537672 2.558704 9.281437 8.133341 6.133784 11.340423 10.387048 0.000000 2.805890 5.335908 2.913881 6.386633 5.537818 4.413776 4.896149 3.084731 6.399613 7.664230 2.183279 8.782151 7.992388 10.019562 9.336252 10.271928 1.102927 4.620422 5.910752 4.396118 5.955905 3.112607 2.516372 8.771228 7.358701 4.635254 10.899593 9.760209 1.787998 0.000000 2.719432 6.301325 4.038379 5.986180 5.823846 4.710405 5.506673 3.632255 6.345967 7.690820 2.182401 8.590869 8.292688 9.890451 9.633456 10.364980 1.103443 4.505499 6.361942 5.047667 6.494435 2.551436 3.108177 8.376185 7.870268 5.787578 10.645713 10.215800 1.788892 1.797122 0.000000 8.748690 8.198077 8.879715 6.171114 6.226750 7.683053 8.394831 8.400479 5.439962 3.934352 9.661574 3.440979 3.441928 2.182520 2.179818 1.095716 11.097385 7.963796 8.183366 9.482109 5.998057 9.582685 9.433395 4.360349 4.333885 8.563984 2.514574 2.511062 11.807850 11.308371 11.418863 0.000000 0.8070436 0.2186836 0.2002569 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= 194 194 195 195 196 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= 8778 NPrTT= 44953 LenC2= 7699 LenP2D= 24906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.02D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.539808204826 -820.456370123411 0.083438081415 -820.775221555646 -0.318851432235 -820.803382189234 -0.028160633588 -820.895175576612 -0.091793387378 -820.898629424301 -0.003453847689 -820.898859184334 -0.000229760033 -820.898899788417 -0.000040604083 -820.898905663156 -0.000005874739 -820.898882291643 0.000023371513 -820.898882153189 0.000000138454 -820.898882495930 -0.000000342741 -820.898882707932 -0.000000212002 -820.898882725054 -0.000000017122 -820.898882725510 -0.000000000456 -820.898882725523 -0.000000000014 -820.898882725538 -0.000000000015 -820.898882726 17 8.178140672773e+02 -4.291841821498e+03 1.466659694193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.48764796e-01 -6.17873139e-01 -3.73496955e-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 8 7 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 -0.007977184 0.000851658 0.016589718 -0.000280896 0.000008662 -0.031169428 0.025736156 -0.004739773 -0.068000801 -0.000853641 -0.003036672 0.072032820 -0.000329151 0.002210710 0.003792051 0.001741676 0.002098265 0.010698263 -0.004819329 0.006207963 0.011443532 -0.026628045 0.016464490 0.059159647 0.009495156 0.003922859 -0.064999477 0.008528819 0.003196438 0.006153951 -0.004418469 -0.009630359 0.006156666 -0.002512814 0.004374601 0.007797381 0.006730108 -0.002970502 -0.005157712 -0.007421138 0.005796446 0.004344095 -0.001117365 -0.006576704 -0.008162166 -0.009779124 -0.001743135 -0.006231905 0.010694693 0.002406085 -0.003716241 -0.002245190 -0.001889144 -0.019411571 0.002410465 -0.004974650 0.005476069 0.001946769 -0.000792730 0.006699949 -0.002545420 0.000769631 -0.001053544 0.005128836 -0.003992815 -0.004840390 0.002071322 -0.002158859 -0.000111687 0.001206047 0.000925769 0.001958838 0.003328288 -0.001674157 -0.000563829 -0.000863924 0.000434626 0.002150662 -0.003394421 0.002237872 0.001036381 -0.000485172 -0.002883527 -0.003181739 0.001852513 -0.005226293 0.000295217 -0.000759267 0.000042061 -0.002269367 -0.000939379 0.000893945 0.005032326 -0.003500920 -0.000552760 -0.001947707 0.072032820 0.015347222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.915982262156 -820.916047050495 -0.000064788339 -820.916046875798 0.000000174697 -820.916047257893 -0.000000382095 -820.916047407977 -0.000000150084 -820.916047431344 -0.000000023367 -820.916047431649 -0.000000000305 -820.916047431669 -0.000000000020 -820.916047431645 0.000000000024 -820.916047432 9 8.170167111017e+02 -4.269055779255e+03 1.455779616085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823890 -18.781513 -18.761212 -18.734437 -14.032995 -10.046451 -10.005702 -9.968493 -9.963605 -9.958290 -9.926734 -9.921796 -9.918300 -9.917648 -9.914964 -9.912225 -9.904500 -1.027508 -0.951527 -0.947970 -0.929181 -0.851696 -0.786781 -0.727463 -0.705952 -0.685733 -0.682589 -0.618735 -0.595654 -0.569396 -0.554590 -0.538123 -0.515574 -0.500005 -0.474485 -0.460742 -0.441563 -0.435415 -0.425978 -0.413056 -0.410488 -0.403306 -0.393820 -0.390119 -0.382447 -0.370710 -0.365535 -0.362784 -0.354076 -0.346965 -0.333850 -0.324052 -0.319152 -0.308090 -0.306728 -0.289658 -0.274643 -0.252892 -0.237828 -0.236267 -0.232546 -0.216191 -0.207076 -0.079089 -0.065500 -0.046900 0.008733 0.037410 0.048196 0.072676 0.082037 0.093616 0.099314 0.100341 0.105419 0.123428 0.125775 0.129588 0.137513 0.143488 0.147677 0.155562 0.156789 0.162490 0.168340 0.173266 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85923 0.95627 0.89302 1.20060 1.04738 1.16331 0.41281 0.23034 0.33694 1.13235 0.85950 0.94468 0.91144 1.25603 1.18139 1.00058 0.46584 0.39396 0.30310 1.13251 0.85920 0.97126 0.86088 1.07972 1.22564 1.07587 0.35989 0.43427 0.27921 1.13252 0.85919 0.97191 0.86404 1.30042 1.04519 1.03080 0.45852 0.39164 0.22410 1.15916 0.83112 0.82215 0.72656 0.94302 1.16964 0.99760 0.11960 0.47113 0.15825 1.17428 0.81406 0.73014 0.61889 0.78249 0.86602 0.97408 0.00015 0.05279 0.20334 1.17441 0.81422 0.74034 0.64293 0.96132 0.91111 0.71166 0.23067 0.14016 0.04537 1.17468 0.81388 0.80983 0.24883 0.78539 0.84229 0.79561 0.10953 0.07199 0.05960 1.17453 0.81401 0.79181 0.23449 0.88824 0.74270 0.85842 0.08645 0.16853 0.05895 1.17436 0.81391 0.75378 0.47164 0.90009 0.79261 0.91001 -0.07563 0.20869 -0.20967 1.17445 0.81418 0.75242 0.61101 0.85079 0.73098 0.98928 0.07036 0.09740 0.17091 1.17441 0.81402 0.75566 0.56382 0.91177 0.74270 0.94983 0.02367 0.22101 0.18947 1.17439 0.81404 0.75161 0.55824 0.93382 0.76747 0.90884 0.14168 0.23191 0.06577 1.17442 0.81415 0.75602 0.52581 0.93440 0.75796 0.91306 0.09513 0.23179 0.01979 1.17441 0.81414 0.75566 0.52219 0.90920 0.76411 0.93138 -0.02850 0.23813 0.15651 1.17444 0.81416 0.75887 0.52433 0.93531 0.75092 0.90930 0.12146 0.23025 0.00736 1.17422 0.81441 0.72769 0.67668 0.85800 0.92892 0.93358 0.11262 0.21957 0.21901 0.50132 0.21195 0.51431 0.24257 0.51280 0.28087 0.48551 0.18246 0.51498 0.24964 0.51035 0.25406 0.50955 0.21510 0.51712 0.26477 0.47050 0.15924 0.51540 0.25229 0.51553 0.25393 0.50645 0.27086 0.50849 0.24515 0.50804 0.25834 0.51539 0.25203 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 O N 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 -0.232341 -0.448874 -0.278468 -0.278324 -0.398227 -0.216233 -0.372194 0.288362 0.181866 0.260199 -0.261773 -0.346356 -0.347777 -0.222524 -0.237243 -0.226393 -0.664687 0.286733 0.243116 0.206326 0.332024 0.235377 0.235583 0.275347 0.218104 0.370259 0.232315 0.230544 0.222693 0.246361 0.233628 0.232578 0.00000 3.03658359e-01 -7.49160482e-01 -2.16788735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7718 -1.9042 -0.5510 2.1273 -79.4869 -96.8232 -105.1363 -5.1345 11.8429 3.6134 14.3286 -3.0078 -11.3208 -5.1345 11.8429 3.6134 -18.3465 30.1560 29.8965 44.7815 -11.8818 34.7242 -11.2240 -0.7351 40.4288 -10.7885 -4851.5884 -943.1706 -924.4994 185.9699 -192.5875 127.4861 150.8334 -254.2483 189.0647 -1053.8773 -1009.0760 -356.2661 50.6918 -55.2215 70.5103 0 -820.9160474 6.277E-9 9.358E-5 10.6529566,-2.2362079,-8.4167488,-3.8174106,8.804915,2.6864599 C01 [X(C12H15N1O4)] 0.3036584 -0.7491605 -0.2167887 @ -0.000026787 -0.000259381 0.000204485 -0.000004307 -0.000067783 0.000043672 0.000002089 0.000005254 -0.000020443 -0.000076958 0.000063358 0.000098829 0.000168786 0.000176200 0.000015112 -0.000105615 -0.000254616 -0.000166305 0.000118884 -0.000031958 0.000079461 -0.000014967 0.000442885 -0.000246916 0.000126623 -0.000149653 -0.000272607 -0.000146954 0.000001312 0.000193584 -0.000028255 0.000083222 -0.000036862 0.000115856 0.000066477 -0.000046162 0.000056326 0.000013220 -0.000033930 -0.000020207 -0.000031677 -0.000021077 -0.000037423 -0.000024039 0.000019797 0.000012551 -0.000008234 0.000006606 0.000117729 0.000067926 0.000001749 -0.000004627 0.000040451 0.000086576 -0.000032361 -0.000002986 -0.000024651 -0.000011980 -0.000016506 -0.000019053 -0.000073097 -0.000044839 0.000042121 -0.000014631 -0.000013376 0.000036633 -0.000011181 0.000012087 0.000022800 -0.000009753 -0.000001693 -0.000019531 -0.000016240 0.000021245 0.000006124 -0.000036417 -0.000033890 0.000007192 0.000005196 0.000010857 -0.000012165 0.000002081 -0.000000691 0.000018528 -0.000022286 -0.000006579 0.000022880 -0.000027785 -0.000041821 0.000022383 -0.000006941 -0.000025921 -0.000027331 0.000002649 0.000011151 0.000018500 222.1326999999999 AuxInfo=1/0/N:17,11,16,14,15,12,13,7,10,6,9,8,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s6;s4s5;s9;s1;s10;s10;s12;s13;s14s15;s11;s6;s7;s7;s5;s11;s11;s12;s13;s2;s14;s15;s17;s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000230650 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:17,11,16,14,15,12,13,7,10,6,9,8,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s6;s4s5;s9;s1;s10;s10;s12;s13;s14s15;s11;s6;s7;s7;s5;s11;s11;s12;s13;s2;s14;s15;s17;s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4416.inp" -scrdir="/scratch/" chk=000230650-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230650 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 16 14 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 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000542 0.000115 0.107074 0.026268 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.837978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.3434221107 200 468 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 222.1326999999999 AuxInfo=1/0/N:17,11,16,14,15,12,13,7,10,6,9,8,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s6;s4s5;s9;s1;s10;s10;s12;s13;s14s15;s11;s6;s7;s7;s5;s11;s11;s12;s13;s2;s14;s15;s17;s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.361751 0.000000 2.328514 2.817096 0.000000 3.663575 4.961133 4.891799 0.000000 3.209371 2.826927 3.203372 2.324502 0.000000 2.419849 2.478748 2.480161 2.839031 1.468362 0.000000 3.667371 1.468660 2.889740 4.093370 2.458347 1.547228 0.000000 1.373448 3.012829 1.263970 3.753718 2.458879 1.541524 2.522124 0.000000 3.745393 4.170618 4.382086 1.271316 1.390947 2.500762 3.637707 3.453160 0.000000 5.025800 4.986416 5.420657 2.433872 2.463180 3.845825 4.787473 4.688737 1.507384 0.000000 1.504521 5.389516 2.785987 4.999404 4.519003 3.825602 4.919667 2.459793 5.050060 6.174589 0.000000 6.038895 6.280458 6.734938 2.851738 3.723163 4.980333 5.937699 5.892285 2.497334 1.418797 7.186630 0.000000 5.574408 4.917392 5.459160 3.718298 2.932451 4.395044 5.136178 5.032595 2.580653 1.419954 6.558724 2.448621 0.000000 7.302586 7.285813 7.846510 4.257182 4.904198 6.255026 7.124526 7.113901 3.807305 2.455396 8.362347 1.409757 2.826891 0.000000 6.924210 6.152262 6.784568 4.880788 4.336060 5.801555 6.474067 6.421261 3.863231 2.455921 7.829779 2.824370 1.411993 2.447755 0.000000 7.690525 7.233075 7.871901 5.100278 5.153344 6.603182 7.357193 7.343614 4.344398 2.838637 8.651644 2.447564 2.449731 1.415277 1.414283 0.000000 2.491995 5.915332 3.369389 6.085207 5.584455 4.575444 5.359777 3.243520 6.236291 7.485282 1.529795 8.500193 7.909849 9.736494 9.226413 10.066918 0.000000 2.469713 3.445101 3.317525 2.359991 2.084065 1.103725 2.214920 2.167637 2.546735 4.037674 3.966129 4.929235 4.888759 6.296706 6.266624 6.869519 4.623842 0.000000 4.501097 2.061182 3.964307 4.065092 2.731426 2.179643 1.101528 3.479880 3.657896 4.704430 5.856990 5.703009 5.155406 6.859001 6.413479 7.168041 6.324472 2.525611 0.000000 3.755182 2.138607 2.999864 4.805064 3.422670 2.193963 1.109283 2.740348 4.547551 5.802761 4.871363 6.916778 6.202473 8.152082 7.557862 8.434872 4.986457 2.594772 1.802542 0.000000 3.905304 2.386312 3.286134 3.245226 1.024107 2.116143 2.572337 2.918977 2.119855 2.653931 5.073778 4.019782 2.624882 4.999616 3.967611 4.981418 6.127467 2.960567 2.831556 3.625745 0.000000 2.055498 6.251120 3.766434 4.978204 4.943519 4.434060 5.703757 3.262030 5.189421 6.231047 1.100768 7.083602 6.711973 8.225981 7.908242 8.599231 2.198760 4.401942 6.552478 5.735693 5.591967 0.000000 2.127475 5.215597 2.467509 5.416617 4.554435 4.059282 5.052486 2.580663 5.215864 6.167058 1.103848 7.287337 6.309431 8.358357 7.521411 8.466580 2.192595 4.464740 6.051303 5.105921 4.907872 1.811762 0.000000 5.991926 6.636696 6.996990 2.485953 4.002385 5.036411 6.054913 6.008283 2.646669 2.160785 7.190578 1.094913 3.429266 2.191337 3.918898 3.450094 8.424833 4.743315 5.765010 6.940460 4.516905 7.014375 7.453658 0.000000 5.181036 4.189718 4.679945 4.076909 2.658388 4.020421 4.643025 4.468490 2.837619 2.196051 6.073798 3.450950 1.096443 3.922657 2.163868 3.433468 7.378598 4.728415 4.830733 5.683216 2.077809 6.366746 5.692861 4.343186 0.000000 3.978061 0.999092 2.045281 5.274036 3.106819 2.637192 1.994543 2.610102 4.497744 5.342575 4.781849 6.701196 5.190512 7.709157 6.441668 7.600387 5.267620 3.674433 2.875872 2.380125 2.711057 5.713491 4.484114 7.082091 4.343451 0.000000 8.137472 8.281550 8.840597 4.906201 5.859100 7.147567 8.031283 8.042472 4.671152 3.446211 9.198654 2.174058 3.922351 1.095466 3.441201 2.180570 10.561446 7.073469 7.699300 9.032940 6.025642 8.982335 9.261114 2.528737 5.018041 8.735942 0.000000 7.524592 6.445921 7.108948 5.846681 5.000475 6.432434 6.986427 6.928841 4.751605 3.446598 8.321047 3.919781 2.174935 3.441426 1.095466 2.179840 9.711040 7.025748 6.986440 8.064233 4.458453 8.456140 7.880444 5.014224 2.482621 6.668434 4.347907 0.000000 3.446014 6.857361 4.186673 7.018110 6.541745 5.619426 6.407608 4.220710 7.159344 8.332196 2.165980 9.334216 8.688845 10.521979 9.954510 10.807994 1.105644 5.697421 7.396798 6.032843 7.042882 2.537672 2.558704 9.281436 8.133340 6.133783 11.340423 10.387048 0.000000 2.805890 5.335909 2.913881 6.386634 5.537818 4.413776 4.896149 3.084731 6.399614 7.664230 2.183280 8.782150 7.992388 10.019562 9.336252 10.271928 1.102927 4.620422 5.910752 4.396118 5.955905 3.112608 2.516372 8.771228 7.358701 4.635254 10.899594 9.760210 1.787998 0.000000 2.719431 6.301325 4.038379 5.986180 5.823846 4.710405 5.506673 3.632255 6.345967 7.690819 2.182400 8.590869 8.292688 9.890451 9.633456 10.364979 1.103443 4.505498 6.361941 5.047667 6.494435 2.551436 3.108176 8.376185 7.870267 5.787578 10.645713 10.215800 1.788892 1.797121 0.000000 8.748690 8.198077 8.879715 6.171113 6.226750 7.683053 8.394830 8.400478 5.439962 3.934352 9.661574 3.440979 3.441927 2.182520 2.179818 1.095717 11.097385 7.963797 8.183366 9.482109 5.998057 9.582685 9.433395 4.360349 4.333885 8.563984 2.514574 2.511062 11.807849 11.308371 11.418862 0.000000 C12H15NO4 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 0 222.1326999999999 AuxInfo=1/0/N:17,11,16,14,15,12,13,7,10,6,9,8,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s6;s4s5;s9;s1;s10;s10;s12;s13;s14s15;s11;s6;s7;s7;s5;s11;s11;s12;s13;s2;s14;s15;s17;s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8070437 0.2186836 0.2002569 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 7699 LenP2D= 24906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.02D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.558419374924 -820.373115640185 0.185303734739 -820.768477079516 -0.395361439331 -820.836888764514 -0.068411684998 -820.911061894598 -0.074173130085 -820.915807453789 -0.004745559190 -820.916047790097 -0.000240336308 -820.916111534745 -0.000063744648 -820.916137721000 -0.000026186255 -820.916075318555 0.000062402446 -820.916074678047 0.000000640508 -820.916075577769 -0.000000899722 -820.916075584118 -0.000000006349 -820.916075634271 -0.000000050153 -820.916075636397 -0.000000002126 -820.916075636396 0.000000000001 -820.916075636441 -0.000000000045 -820.916075636402 0.000000000039 -820.916075636 18 8.170165597613e+02 -4.269055480149e+03 1.455779422641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084775. 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= 20100 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= 8.72D-15 1.01D-09 XBig12= 3.03D+02 7.21D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 7.58D+01 2.05D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 2.46D-01 7.98D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 1.12D-04 9.26D-04. 68 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 1.64D-08 1.76D-05. 4 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 2.17D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 5.92D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.335 7.448 123.181 6.350 -19.926 127.601 307.559 24.777 226.763 9.028 -86.298 264.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1693S Thu Jan 4 04:42:02 2018 -18.82389 -18.78151 -18.76122 -18.73444 -14.03299 -10.04645 -10.00571 -9.96849 -9.96361 -9.95829 -9.92674 -9.92180 -9.91831 -9.91766 -9.91497 -9.91223 -9.90450 -1.02751 -0.95153 -0.94797 -0.92918 -0.85170 -0.78679 -0.72746 -0.70595 -0.68574 -0.68259 -0.61874 -0.59565 -0.56940 -0.55459 -0.53812 -0.51557 -0.50001 -0.47449 -0.46074 -0.44156 -0.43542 -0.42598 -0.41306 -0.41049 -0.40331 -0.39382 -0.39012 -0.38245 -0.37071 -0.36554 -0.36279 -0.35408 -0.34697 -0.33385 -0.32406 -0.31916 -0.30809 -0.30673 -0.28966 -0.27464 -0.25289 -0.23783 -0.23627 -0.23255 -0.21619 -0.20708 -0.07909 -0.06550 -0.04690 0.00873 0.03742 0.04819 0.07268 0.08203 0.09364 0.09931 0.10034 0.10541 0.12342 0.12578 0.12959 0.13751 0.14350 0.14767 0.15556 0.15679 0.16248 0.16834 0.17326 0.18309 0.18627 0.19596 0.20172 0.20591 0.21048 0.22101 0.24327 0.24709 0.25019 0.25699 0.26244 0.26936 0.27294 0.27818 0.28386 0.29713 0.29964 0.31692 0.32607 0.33055 0.33890 0.35130 0.35300 0.35667 0.36687 0.37220 0.37904 0.38317 0.39763 0.39934 0.40387 0.40884 0.41682 0.42962 0.44044 0.45245 0.45947 0.46521 0.47111 0.49118 0.50518 0.51446 0.52879 0.54452 0.58536 0.59893 0.61674 0.62440 0.63364 0.65310 0.66634 0.68278 0.69880 0.70958 0.73698 0.76661 0.79138 0.80807 0.81469 0.82621 0.82981 0.84241 0.87500 0.88918 0.89561 0.91244 0.91748 0.92645 0.93577 0.95623 0.96840 0.97339 0.99586 1.02221 1.03433 1.05804 1.06794 1.07706 1.08168 1.09887 1.12382 1.12820 1.14434 1.17626 1.18031 1.20497 1.25294 1.27222 1.30312 1.30888 1.47435 1.54712 1.64857 1.66065 1.70294 1.74369 22.27012 22.39708 22.47638 22.49253 22.52646 22.54579 22.58307 22.60225 22.61783 22.65587 22.67113 22.76638 31.50313 41.48559 41.48882 41.52774 41.56623 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 O N 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 -0.232371 -0.448846 -0.278483 -0.278244 -0.398158 -0.216290 -0.372335 0.288342 0.181851 0.260023 -0.261646 -0.346324 -0.347694 -0.222566 -0.237185 -0.226384 -0.664678 0.286808 0.243164 0.206342 0.332026 0.235365 0.235524 0.275331 0.218070 0.370264 0.232332 0.230526 0.222684 0.246355 0.233624 0.232575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.232371 -0.078582 -0.278483 -0.278244 -0.066132 0.070518 0.077171 0.288342 0.181851 0.260023 0.209243 -0.070992 -0.129624 0.009766 -0.006660 0.006191 0.037985 0.00000 3.55005617e-01 -3.60905697e-01 -6.66546801e-01 2.02335239e+02 7.44847598e+00 1.23181432e+02 6.34991743e+00 -1.99257611e+01 1.27600558e+02 -0.0009 -0.0008 -0.0006 1.7852 5.5553 10.9875 19.2411 24.4468 41.1340 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 19.0873 24.4165 41.0941 59.4727 69.2058 81.1932 102.0208 146.7766 148.3881 186.2883 217.2341 229.2613 271.0836 290.8300 314.2603 343.7463 351.2527 401.5536 421.6111 449.5638 472.4520 570.3274 605.4759 615.2197 652.7951 679.8753 688.7071 701.0558 704.9419 725.5522 781.3629 794.8720 814.0097 832.4537 855.1375 883.1895 911.4524 937.3279 977.9589 985.3536 989.9101 1004.4063 1006.6016 1024.3993 1044.0178 1068.6441 1086.5274 1096.9227 1139.6718 1154.8994 1169.0588 1173.4110 1193.2168 1196.7258 1235.4738 1276.9693 1290.8587 1319.5072 1335.9569 1343.3326 1362.3714 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