Gaussian 09 GINC-KIMIK2032 CBGUSER 000200415 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:11,14,9,13,8,6,5,12,10,7,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOO1OC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2s8;s6;s4s10;s9s12;s2;s6;s8;s9;s11;s11;s11;s13;s1;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15976.inp" -scrdir="/scratch/" chk=000200415.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200415 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 11 12 13 14 14 14 6 22 10 14 7 12 26 7 8 9 7 11 15 10 16 13 17 12 18 19 20 13 21 23 24 25 1.4235 0.9925 1.3733 1.4511 1.2135 1.3769 0.9921 1.488 1.4041 1.4009 1.5439 1.5235 1.1146 1.4013 1.0964 1.3967 1.0905 1.4193 1.0952 1.0995 1.0978 1.3996 1.0876 1.0948 1.0945 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 12 7 7 8 1 1 1 7 7 11 3 3 5 5 5 10 5 5 13 2 2 8 6 6 6 18 18 19 4 4 10 9 9 12 2 2 2 23 23 24 1 2 4 5 5 5 6 6 6 6 6 6 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 14 14 14 22 14 26 8 9 9 7 11 15 11 15 15 5 6 6 10 16 16 13 17 17 8 12 12 18 19 20 19 20 20 10 13 13 12 21 21 23 24 25 24 25 25 110.5697 117.8408 111.314 117.5532 122.3063 120.1396 108.6025 110.848 102.6522 109.6349 112.5637 112.3142 122.905 118.2636 118.8194 120.2674 120.2766 119.4554 120.2812 120.6876 119.0302 113.2287 127.7503 119.0206 112.2721 110.1076 111.9686 108.0239 107.7929 106.4218 117.5882 121.8787 120.5331 119.7559 120.0585 120.1856 110.0978 110.1858 101.59 111.1266 111.7423 111.7185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 14 14 10 10 10 26 26 8 8 9 9 7 7 9 9 7 7 8 8 1 1 11 11 15 15 1 1 1 7 7 7 15 15 15 5 5 16 16 5 5 17 17 2 2 8 8 4 4 10 10 1 1 1 2 2 2 2 2 4 4 5 5 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 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 10 10 14 14 14 12 12 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 7 11 15 8 12 23 24 25 10 13 3 6 3 6 10 16 10 16 13 17 13 17 3 5 3 5 3 5 18 19 20 18 19 20 18 19 20 2 12 2 12 12 21 12 21 4 13 4 13 9 21 9 21 41.4462 -79.0558 160.8194 178.1445 -2.0791 62.2974 -60.6207 -179.167 179.3448 -0.5853 -10.2152 168.5001 169.44 -11.8447 -179.7862 0.492 0.5508 -179.171 -179.9408 -0.3142 -0.2942 179.3324 -23.9332 157.2914 97.317 -81.4585 -136.8951 44.3295 -173.9629 -53.5652 64.619 66.1502 -173.4521 -55.268 -59.7803 60.6174 178.8016 179.3855 -0.4123 -0.8905 179.3117 -0.0949 179.813 -179.7276 0.1803 0.327 -179.7419 -179.908 0.0231 -179.8417 0.2505 0.2302 -179.6775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5373 LenP2D= 18307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.45D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00274 0.00441 0.00504 0.00734 0.01493 0.01836 0.01961 0.01979 0.01997 0.02029 0.02063 0.02093 0.02111 0.02158 0.02196 0.03541 0.05245 0.05402 0.05569 0.05969 0.07825 0.10013 0.10665 0.14385 0.15187 0.15826 0.15935 0.15974 0.15998 0.16023 0.16056 0.16095 0.16344 0.17071 0.17345 0.18887 0.22355 0.22668 0.23724 0.24116 0.24700 0.25394 0.25498 0.26226 0.28465 0.29238 0.31250 0.32134 0.33744 0.33903 0.34083 0.34102 0.34306 0.34358 0.34480 0.34782 0.35004 0.36055 0.38449 0.40148 0.41574 0.41797 0.44581 0.45407 0.46161 0.47285 0.48990 0.49765 0.49985 0.56652 0.80957 RFO step: Lambda= 0.00000000D+00. 1 2 0.00017937 0.00000004 0.00000003 0.00000001 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 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 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 2.75065 1.89268 2.64369 2.79692 2.40628 2.64913 1.87051 2.80742 2.68532 2.68659 2.92175 2.93080 2.09220 2.65719 2.06765 2.65713 2.06685 2.70407 2.08726 2.08402 2.08647 2.67519 2.07503 2.08099 2.09141 2.07889 1.85257 2.07405 1.93579 2.06595 2.14139 2.07555 1.90652 1.91618 1.87164 1.93393 1.91805 1.91646 2.12559 2.04458 2.11280 2.12682 2.08277 2.07359 2.09277 2.11100 2.07933 2.03900 2.17310 2.06828 1.96053 1.89108 1.92306 1.90250 1.89705 1.88822 2.05938 2.12923 2.09448 2.10803 2.09296 2.08214 1.94144 1.92469 1.82326 1.92200 1.93362 1.91677 0.25040 -1.87353 2.32830 2.37035 -0.85327 1.13719 -1.00053 -3.05910 -3.09089 0.03537 -0.12029 2.99854 2.99490 -0.16945 3.13148 -0.01246 0.01528 -3.12867 -3.12908 -0.00144 -0.01403 3.11361 -0.25827 2.90506 1.85491 -1.26495 -2.30712 0.85621 -3.03583 -0.93314 1.12955 1.13990 -3.04060 -0.97791 -0.98219 1.12050 -3.10000 3.07009 0.00541 -0.06916 -3.13384 -0.00792 -3.13745 -3.13582 0.01784 0.04085 -3.08572 3.09914 -0.02743 -3.09695 0.03266 0.02901 -3.12457 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00011 0.00012 0.00013 0.00018 0.00021 0.00031 0.00032 0.00031 -0.00004 -0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00006 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00001 -0.00004 -0.00004 -0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00006 0.00007 0.00018 0.00021 0.00034 0.00034 0.00034 -0.00009 -0.00011 -0.00003 -0.00005 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 2.75063 1.89266 2.64365 2.79692 2.40628 2.64913 1.87051 2.80743 2.68530 2.68660 2.92176 2.93081 2.09220 2.65720 2.06765 2.65713 2.06685 2.70407 2.08725 2.08402 2.08648 2.67520 2.07503 2.08098 2.09140 2.07889 1.85253 2.07411 1.93579 2.06595 2.14139 2.07555 1.90652 1.91617 1.87164 1.93392 1.91806 1.91647 2.12558 2.04459 2.11280 2.12683 2.08278 2.07358 2.09277 2.11099 2.07934 2.03899 2.17311 2.06827 1.96051 1.89109 1.92305 1.90251 1.89706 1.88822 2.05938 2.12922 2.09448 2.10803 2.09296 2.08213 1.94144 1.92471 1.82326 1.92199 1.93362 1.91677 0.25045 -1.87347 2.32837 2.37053 -0.85306 1.13753 -1.00019 -3.05876 -3.09098 0.03526 -0.12033 2.99849 2.99487 -0.16950 3.13148 -0.01246 0.01527 -3.12867 -3.12906 -0.00143 -0.01400 3.11362 -0.25830 2.90504 1.85486 -1.26498 -2.30716 0.85619 -3.03587 -0.93317 1.12952 1.13986 -3.04063 -0.97794 -0.98224 1.12046 -3.10004 3.07010 0.00539 -0.06916 -3.13387 -0.00793 -3.13746 -3.13581 0.01784 0.04085 -3.08571 3.09916 -0.02739 -3.09695 0.03265 0.02899 -3.12459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001150 0.000179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.168427e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 11 12 13 14 14 14 6 22 10 14 7 12 26 7 8 9 7 11 15 10 16 13 17 12 18 19 20 13 21 23 24 25 1.4556 1.0016 1.399 1.4801 1.2733 1.4019 0.9898 1.4856 1.421 1.4217 1.5461 1.5509 1.1071 1.4061 1.0942 1.4061 1.0937 1.4309 1.1045 1.1028 1.1041 1.4157 1.0981 1.1012 1.1067 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 12 7 7 8 1 1 1 7 7 11 3 3 5 5 5 10 5 5 13 2 2 8 6 6 6 18 18 19 4 4 10 9 9 12 2 2 2 23 23 24 1 2 4 5 5 5 6 6 6 6 6 6 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 14 14 14 22 14 26 8 9 9 7 11 15 11 15 15 5 6 6 10 16 16 13 17 17 8 12 12 18 19 20 19 20 20 10 13 13 12 21 21 23 24 25 24 25 25 106.1443 118.8341 110.9124 118.3704 122.6925 118.9202 109.2353 109.789 107.2373 110.8059 109.896 109.8053 121.7874 117.1457 121.0548 121.858 119.3338 118.8081 119.907 120.9512 119.1371 116.8259 124.5092 118.5036 112.3301 108.3511 110.1831 109.0053 108.6932 108.1871 117.9937 121.9957 120.0048 120.7812 119.9175 119.2977 111.2364 110.2768 104.4653 110.1225 110.7882 109.8227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 14 14 10 10 10 26 26 8 8 9 9 7 7 9 9 7 7 8 8 1 1 11 11 15 15 1 1 1 7 7 7 15 15 15 5 5 16 16 5 5 17 17 2 2 8 8 4 4 10 1 1 1 2 2 2 2 2 4 4 5 5 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 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 6 10 10 14 14 14 12 12 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 7 11 15 8 12 23 24 25 10 13 3 6 3 6 10 16 10 16 13 17 13 17 3 5 3 5 3 5 18 19 20 18 19 20 18 19 20 2 12 2 12 12 21 12 21 4 13 4 13 9 21 9 14.3471 -107.3456 133.4019 135.811 -48.889 65.1565 -57.3264 -175.2735 -177.0948 2.0265 -6.8924 171.8039 171.5949 -9.7088 179.4208 -0.7139 0.8753 -179.2595 -179.2831 -0.0824 -0.8038 178.3969 -14.7976 166.4477 106.2785 -72.4762 -132.1883 49.057 -173.9404 -53.465 64.7182 65.3112 -174.2135 -56.0302 -56.2752 64.2001 -177.6167 175.9034 0.31 -3.9625 -179.556 -0.4537 -179.7626 -179.669 1.0221 2.3407 -176.7987 177.5678 -1.5716 -177.442 1.8711 1.6621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:11,14,9,13,8,6,5,12,10,7,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOO1OC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2s8;s6;s4s10;s9s12;s2;s6;s8;s9;s11;s11;s11;s13;s1;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.184487 0.000000 2.635354 4.945973 0.000000 7.848095 2.900793 6.369206 0.000000 3.760019 3.626233 2.376680 4.173979 0.000000 1.423479 6.175436 2.372910 6.586821 2.610142 0.000000 2.410857 4.784795 1.213495 5.660677 1.488007 1.543942 0.000000 4.876041 2.316734 2.813028 3.670254 1.404141 3.870991 2.473609 0.000000 4.299222 4.180170 3.632905 3.691136 1.400869 2.997122 2.530752 2.430918 0.000000 6.148401 1.373252 4.211840 2.391676 2.432820 5.035277 3.772430 1.401265 2.813844 0.000000 2.427171 6.618539 3.242187 6.932834 3.300548 1.523549 2.507151 4.447920 3.544788 5.508370 0.000000 6.482593 2.507329 5.027237 1.376858 2.797692 5.234285 4.285026 2.430546 2.418659 1.419290 5.645131 0.000000 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0.02338 0.03179 0.03554 -0.00040 0.00024 -0.05554 -0.00965 -0.02822 0.00798 -0.04082 -0.01496 -0.00405 -0.00902 -0.08469 0.00208 -0.00059 -0.00177 0.00435 -0.00246 0.00651 -0.00019 0.40888 1.14134 -0.66892 0.09567 -0.16072 0.09377 0.03110 0.17768 -0.09716 -0.13889 -0.31634 -0.10682 0.43131 -0.12621 0.09877 -0.05520 -0.00329 -0.57997 -0.20448 -0.70459 -0.40925 -0.10010 0.15875 0.25776 -0.04985 0.09627 0.16806 -0.33332 0.04503 -0.07878 0.03987 -0.23396 0.04279 -0.11718 -0.16528 -0.07532 -0.13076 -0.25405 0.02403 0.00885 -0.07356 -0.04804 -0.09351 -0.17548 0.03195 0.20051 0.23511 -0.07736 0.24999 0.08039 0.35863 -0.09754 0.18052 -0.20259 -0.06298 -0.15520 0.00229 -0.04206 -0.03357 0.38906 -0.63426 0.30309 0.34054 0.34151 -0.60413 -0.02274 1.32703 0.49057 -0.60542 0.26951 -0.40925 -0.83346 -0.29748 -0.35676 0.11611 0.21505 -0.07886 -0.33045 -0.64561 -0.21966 -0.34036 -0.25284 0.26752 0.28179 0.11484 0.35385 -0.10798 0.07410 0.05112 0.01498 -0.23682 -0.05854 -0.03378 -0.04740 0.34179 0.23029 0.00144 -0.02922 -0.04015 0.03071 0.01553 0.06315 0.00175 0.03747 -0.03949 -0.00567 -0.00278 -0.00425 0.00076 0.01176 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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85953 0.94094 0.90156 1.12437 1.07320 1.26710 0.38182 0.28218 0.48062 1.13229 0.85937 0.94504 0.89307 0.99390 1.15375 1.30079 0.14419 0.36338 0.46369 1.13244 0.85923 0.97189 0.84496 1.32136 1.10914 0.97629 0.42654 0.20574 0.34920 1.13226 0.85947 0.94429 0.89669 1.08774 1.08607 1.30106 0.33058 0.29534 0.51495 1.17430 0.81386 0.75188 0.43082 0.90889 0.91662 0.81155 -0.10107 -0.29249 0.20334 1.17437 0.81405 0.74339 0.55113 0.77919 0.88877 0.90836 0.05826 0.08635 0.13424 1.17455 0.81369 0.79215 0.33813 0.94596 0.88015 0.67036 0.10100 0.06774 0.16278 1.17432 0.81395 0.74929 0.58296 0.90734 0.95337 0.77247 0.12295 0.20565 0.21535 1.17433 0.81399 0.74973 0.54895 0.93080 0.92203 0.78075 0.11810 0.09852 0.22722 1.17435 0.81391 0.77106 0.29932 0.88943 0.84853 0.83440 -0.04946 0.00550 0.19555 1.17422 0.81431 0.72916 0.67294 0.93500 0.92244 0.87207 0.24293 0.22041 0.12499 1.17437 0.81396 0.77222 0.29225 0.78553 0.93041 0.84752 -0.00942 0.00070 0.20057 1.17428 0.81408 0.74404 0.52867 0.91994 0.91585 0.82039 0.07140 0.14684 0.26398 1.17434 0.81420 0.75412 0.67640 0.68191 0.98296 0.98140 0.05734 0.17983 0.19984 0.51397 0.26294 0.50443 0.19640 0.51783 0.24788 0.51309 0.26105 0.50951 0.24269 0.51128 0.25956 0.51672 0.25541 0.47655 0.16986 0.51566 0.24964 0.51599 0.25137 0.51685 0.25646 0.47801 0.15316 4.6705 4.4073 0.6315 6.4527 -82.0449 -77.2682 -84.3137 2.4617 -9.4461 -4.2635 -0.8359 3.9407 -3.1048 2.4617 -9.4461 -4.2635 143.5168 44.0780 77.5533 32.1641 10.8764 52.2409 20.1506 6.7872 14.5629 -5.0094 -3702.6280 -699.1732 -282.0753 149.2940 -161.7532 120.2995 -3.8974 6.1408 27.6859 -612.9114 -671.2212 -161.6605 -16.9696 -11.0333 33.7481 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 0 184.10459999999995 AuxInfo=1/0/N:11,14,9,13,8,6,5,12,10,7,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOO1OC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2s8;s6;s4s10;s9s12;s2;s6;s8;s9;s11;s11;s11;s13;s1;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.317228 0.000000 2.637430 5.036741 0.000000 8.018384 2.883174 6.449811 0.000000 3.834677 3.713656 2.412775 4.240427 0.000000 1.455581 6.294264 2.410069 6.697229 2.639581 0.000000 2.447871 4.881013 1.273348 5.724560 1.485624 1.546125 0.000000 4.938742 2.389519 2.840027 3.705794 1.421009 3.917699 2.496515 0.000000 4.446658 4.246399 3.703591 3.745041 1.421682 3.061207 2.551443 2.448340 0.000000 6.242954 1.398981 4.244762 2.428143 2.470976 5.106127 3.806454 1.406125 2.851197 0.000000 2.460207 6.733246 3.387962 6.934290 3.287771 1.550912 2.549377 4.505749 3.462482 5.558212 0.000000 6.623969 2.504588 5.084387 1.401860 2.839473 5.320838 4.324173 2.438263 2.453270 1.430932 5.640649 0.000000 5.848896 3.774562 4.857229 2.464209 2.447789 4.465359 3.827928 2.810102 1.406094 2.465285 4.734151 1.415652 0.000000 8.491574 1.480068 6.249565 2.916598 4.860574 7.473705 6.082737 3.624453 5.189605 2.478899 8.021748 3.099612 4.462726 0.000000 2.073544 6.556176 3.197104 6.569197 2.863432 1.107146 2.186634 4.243085 2.845180 5.267830 2.189677 5.243710 4.201981 7.594649 0.000000 4.981914 2.582121 2.506168 4.582303 2.177111 4.221396 2.686328 1.094151 3.438853 2.158032 4.873951 3.428737 3.904242 3.843575 4.731853 0.000000 4.107491 5.340118 4.064042 4.622200 2.194735 2.718640 2.804071 3.448998 1.093731 3.944678 3.034818 3.436241 2.161237 6.257513 2.220052 4.355686 0.000000 3.430885 6.331768 3.911760 6.179978 3.083088 2.219688 2.871999 4.281876 2.903745 5.108679 1.104530 4.976353 4.002061 7.583171 2.539579 4.849574 2.469585 0.000000 2.642178 7.812963 4.263705 7.857523 4.297245 2.167607 3.490581 5.571247 4.310822 6.606507 1.102817 6.592199 5.567203 9.075891 2.529679 5.943831 3.668122 1.797095 0.000000 2.759788 6.716162 3.261772 7.268459 3.603894 2.192263 2.764894 4.579903 4.078454 5.694307 1.104114 5.983314 5.286214 8.097658 3.104559 4.748231 3.886126 1.794651 1.787561 0.000000 6.514125 4.672005 5.830895 2.705894 3.443788 5.109049 4.720581 3.908124 2.173234 3.456387 5.255283 2.175120 1.098056 5.175086 4.678454 5.002260 2.486352 4.413557 5.947973 5.920259 0.000000 1.001562 6.977014 2.007368 8.035100 3.798095 1.983072 2.316976 4.667246 4.695339 6.043241 2.999346 6.634065 6.055657 8.168215 2.773839 4.498739 4.580091 3.943770 3.393608 2.995050 6.845958 0.000000 9.022178 2.141027 6.944764 2.272621 5.252543 7.888377 6.604273 4.172332 5.300124 2.831883 8.325237 2.943175 4.319344 1.101210 7.919064 4.604627 6.325280 7.755927 9.349347 8.473705 4.832596 8.800117 0.000000 8.321240 2.133255 6.143400 3.326270 4.855477 7.383298 6.006049 3.716819 5.191792 2.765678 8.126242 3.350837 4.556068 1.106725 7.410587 3.920998 6.211050 7.766747 9.147636 8.289758 5.261903 7.997234 1.809990 0.000000 9.191526 2.052866 6.801207 3.879605 5.678422 8.249240 6.795558 4.340503 6.149806 3.337883 8.772393 4.111375 5.489396 1.100099 8.465527 4.327084 7.233538 8.379938 9.850915 8.737642 6.224921 8.777445 1.811849 1.805767 0.000000 8.338383 3.862901 7.031263 0.989831 4.699848 6.963484 6.173555 4.418533 3.917894 3.267167 7.116793 1.983825 2.520691 3.858485 6.717148 5.378951 4.619140 6.273801 7.954889 7.553015 2.335313 8.466449 3.114580 4.187687 4.813551 0.000000 1.5432783 0.3386337 0.2906312 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= 160 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5363 LenP2D= 18210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.74D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.988902366174 -688.008490323028 -0.019587956854 -688.201293176794 -0.192802853766 -688.209241187765 -0.007948010971 -688.259620675324 -0.050379487559 -688.262292598972 -0.002671923648 -688.262468653082 -0.000176054110 -688.262530252546 -0.000061599463 -688.262535372720 -0.000005120174 -688.262467923741 0.000067448979 -688.262467853464 0.000000070277 -688.262468106635 -0.000000253171 -688.262468151499 -0.000000044864 -688.262468159297 -0.000000007798 -688.262468159928 -0.000000000631 -688.262468159946 -0.000000000018 -688.262468159969 -0.000000000023 -688.262468160 17 6.858290780417e+02 -3.373161574100e+03 1.117675830081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83753278e+00 1.73397636e+00 2.48438072e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.026344946 -0.007621100 -0.008570828 -0.000127513 -0.003384648 0.001058095 -0.017622966 -0.076144608 0.008856206 0.021023877 0.018998319 -0.003806027 -0.010303908 -0.009557329 0.002990425 0.004394134 0.003359753 -0.009575753 0.019053591 0.073639812 -0.010543927 0.000203981 -0.000009957 -0.000508055 -0.005291411 0.013246986 -0.002542976 -0.016144050 -0.006753818 0.001110448 -0.001787238 0.010215394 0.008644700 -0.004770862 -0.004971160 0.000987595 -0.005148678 -0.000404431 -0.000326722 0.008735450 -0.014821132 0.004676853 0.004101965 -0.002710688 0.008263918 0.000732621 0.002002450 -0.000249996 -0.001047556 0.001383839 -0.000400493 0.005502555 0.003518161 0.002254228 -0.002189822 0.002249215 -0.002329543 0.000878260 -0.006076830 0.001630917 0.002544651 0.006033203 -0.001595420 0.004419882 -0.001258379 -0.000188932 0.005761158 0.001139861 0.001401806 0.005647181 0.000538126 -0.002070827 0.008030998 -0.000273571 0.000148794 -0.000251356 -0.002337466 0.000685515 0.076144608 0.014130887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.277444059171 -688.277452903004 -0.000008843833 -688.277452855793 0.000000047211 -688.277452934864 -0.000000079071 -688.277452941429 -0.000000006565 -688.277452943741 -0.000000002312 -688.277452943907 -0.000000000166 -688.277452943913 -0.000000000006 -688.277452943920 -0.000000000007 -688.277452944 9 6.850637545866e+02 -3.348398901251e+03 1.105688574818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -18.824906 -18.792844 -18.767596 -18.743579 -9.998525 -9.995221 -9.981998 -9.958618 -9.945419 -9.936024 -9.934284 -9.933344 -9.922344 -9.892267 -1.004708 -0.966430 -0.965389 -0.911610 -0.800440 -0.718565 -0.705892 -0.684621 -0.638789 -0.612807 -0.579498 -0.565673 -0.520528 -0.509151 -0.473476 -0.459734 -0.446145 -0.422861 -0.414685 -0.408954 -0.403704 -0.392388 -0.383878 -0.372990 -0.369477 -0.356043 -0.343111 -0.336702 -0.333423 -0.324122 -0.312142 -0.296634 -0.274653 -0.260899 -0.234401 -0.222108 -0.209865 -0.206867 -0.102931 -0.056255 -0.013056 0.002882 0.039379 0.066803 0.073719 0.085252 0.098531 0.116867 0.118291 0.129629 0.140532 0.147778 0.155012 0.160422 0.165717 0.175457 0.180120 0.183008 0.196017 0.202886 0.211950 0.221222 0.222847 0.236228 0.253869 0.257830 0.269815 0.277768 0.286033 0.295634 0.307345 0.308414 0.323382 0.327801 0.338999 0.345383 0.349984 0.373443 0.378731 0.383660 0.395438 0.400640 0.412389 0.420088 0.433924 0.446919 0.455620 0.460457 0.487539 0.500339 0.509628 0.535801 0.553026 0.591264 0.606200 0.612815 0.635030 0.657843 0.674026 0.696483 0.716797 0.736248 0.760744 0.774700 0.796694 0.829205 0.832111 0.842001 0.883135 0.891675 0.909182 0.922304 0.945389 0.949893 0.980455 0.984193 0.999681 1.006749 1.026642 1.046380 1.074484 1.101188 1.105345 1.110042 1.133668 1.136688 1.171717 1.195973 1.202612 1.295801 1.338152 1.429709 1.648385 1.701138 1.711093 1.736109 22.256783 22.481715 22.512335 22.542076 22.558552 22.588022 22.620007 22.658048 22.694381 22.763464 41.489363 41.523197 41.540595 41.547946 29.116720 29.117142 29.117401 29.118257 15.956296 15.954998 15.955961 15.958979 15.958542 15.954252 15.954277 15.953654 15.953109 15.956446 2.555710 2.518090 2.571459 2.629999 1.589670 1.719944 1.688575 1.652345 1.663564 1.621493 1.598517 1.621509 1.622623 1.638199 1.579131 1.595160 1.423497 1.575879 1.241222 1.301115 1.460246 1.269790 1.661080 1.437703 1.702017 1.292288 1.506641 2.003756 1.518149 1.389173 1.814472 1.668498 2.285205 1.948683 1.664360 2.276015 2.119728 2.080336 1.886022 1.510162 1.916691 1.584235 1.943588 1.527948 1.856141 1.666840 1.422660 1.327821 1.296678 1.628283 1.777075 1.460362 1.460585 1.613749 1.298538 1.501076 1.150751 1.371171 1.959853 1.716892 1.271210 1.204607 1.550724 1.894494 1.433073 1.287386 1.374290 1.494256 1.863911 1.824914 1.420169 1.951685 1.588629 1.875314 1.865304 1.626398 1.764648 2.197203 1.807392 2.061629 2.174644 1.707641 2.178020 1.968373 2.413840 1.747896 2.462440 1.767953 1.701840 2.001325 2.168746 1.964828 2.709920 2.819003 2.170523 2.639159 2.490808 2.524211 2.590194 2.587920 2.431153 2.521214 2.573669 2.205000 2.608267 2.949507 2.724587 2.637474 2.855008 2.982469 2.838195 2.694604 3.042203 2.740607 2.774590 2.860627 3.015868 2.769592 2.905853 2.709470 2.845262 2.695509 2.735447 2.698171 2.645833 2.750376 2.759873 2.730369 2.750937 2.738602 2.816272 2.916638 5.093016 5.054657 5.048404 5.369778 57.410692 57.415598 57.391743 57.407176 57.408746 57.399543 57.380586 57.390265 57.399075 57.382704 105.845933 105.847671 105.844645 105.842181 6.850637545866D+02 PT3898.600S Sun Nov 5 06:00:14 2017 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 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.443597 -0.249476 -0.196801 -0.448456 0.382320 -0.138120 0.053504 -0.497647 -0.364426 0.217409 -0.708485 0.191904 -0.399473 -0.502328 0.223085 0.299165 0.234285 0.225859 0.247795 0.229162 0.227868 0.353589 0.234706 0.232639 0.226689 0.368829 0.00000 -9.99522 -9.98200 -9.95862 -9.94542 -9.93602 -9.93428 -9.93334 -9.92234 -9.89227 -1.00471 -0.96643 -0.96539 -0.91161 -0.80044 -0.71857 -0.70589 -0.68462 -0.63879 -0.61281 -0.57950 -0.56567 -0.52053 -0.50915 -0.47348 -0.45973 -0.44614 -0.42286 -0.41469 -0.40895 -0.40370 -0.39239 -0.38388 -0.37299 -0.36948 -0.35604 -0.34311 -0.33670 -0.33342 -0.32412 -0.31214 -0.29663 -0.27465 -0.26090 -0.23440 -0.22211 -0.20986 -0.20687 -0.10293 -0.05626 -0.01306 0.00288 0.03938 0.06680 0.07372 0.08525 0.09853 0.11687 0.11829 0.12963 0.14053 0.14778 0.15501 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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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13235 0.85947 0.94445 0.91522 1.10179 1.01595 1.32311 0.40274 0.24534 0.52211 1.13232 0.85941 0.94251 0.90599 1.02971 1.20875 1.19128 0.20085 0.39354 0.41788 1.13254 0.85916 0.97364 0.87656 1.31476 1.06632 0.98232 0.45105 0.22785 0.36895 1.13230 0.85944 0.94743 0.90099 1.08469 1.07016 1.30189 0.34575 0.27583 0.51715 1.17432 0.81390 0.75034 0.45253 0.89894 0.90696 0.81464 -0.11288 -0.27617 0.20024 1.17441 0.81406 0.74096 0.56613 0.77516 0.86665 0.91700 0.06695 0.04361 0.15285 1.17464 0.81372 0.79133 0.37824 0.93915 0.85618 0.66257 0.08716 0.06108 0.18196 1.17436 0.81394 0.75189 0.58789 0.90362 0.95255 0.76101 0.11419 0.20609 0.21561 1.17437 0.81400 0.75150 0.56271 0.92641 0.91404 0.77186 0.12512 0.09714 0.22551 1.17439 0.81397 0.76612 0.33572 0.87582 0.84781 0.82525 -0.05358 -0.00397 0.19077 1.17426 0.81433 0.72887 0.68298 0.93080 0.90478 0.87113 0.22630 0.20342 0.14452 1.17445 0.81394 0.77385 0.32984 0.77723 0.92075 0.83083 0.00481 -0.00734 0.18771 1.17431 0.81411 0.74384 0.54227 0.91006 0.91270 0.81610 0.05946 0.15006 0.25925 1.17437 0.81432 0.74925 0.69107 0.75006 0.98464 0.89281 0.09773 0.19778 0.16628 0.51595 0.26628 0.50481 0.19304 0.51579 0.24314 0.51065 0.27220 0.50784 0.24557 0.50857 0.25878 0.51234 0.26493 0.46835 0.16804 0.50961 0.22927 0.51245 0.27179 0.51368 0.24997 0.48043 0.15227 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 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.462523 -0.282246 -0.253148 -0.435639 0.377187 -0.117788 0.053966 -0.481154 -0.362664 0.227694 -0.681395 0.193923 -0.382170 -0.518324 0.217772 0.302155 0.241069 0.217151 0.246591 0.232652 0.222731 0.363612 0.261127 0.215764 0.236357 0.367300 0.00000 1.95094766e+00 1.75865084e+00 -3.81291157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9588 4.4700 -0.9691 6.7461 -88.3262 -74.0623 -85.0523 -0.7847 -9.8971 -1.6586 -5.8459 8.4179 -2.5720 -0.7847 -9.8971 -1.6586 171.9043 38.7018 53.1127 39.4058 15.6379 26.5843 11.9643 2.4750 5.5363 2.2302 -3948.6468 -748.1601 -228.1355 39.9736 -194.0639 112.2874 -5.7931 -25.9273 17.5329 -594.2966 -678.4799 -170.2085 -0.2347 -17.7350 22.0332 0 -688.2774529 4.428E-9 5.607E-6 -4.3463102,6.2585274,-1.9122172,-0.5833801,-7.3582644,-1.2331074 C01 [X(C10H12O4)] 1.9509477 1.7586508 -0.3812912 @ 0.000004717 -0.000003770 0.000005811 -0.000005806 0.000018456 -0.000001563 0.000003361 -0.000003030 0.000009797 -0.000001671 0.000002045 -0.000004843 0.000005567 -0.000004811 0.000001854 -0.000004895 -0.000009251 -0.000002698 -0.000002853 -0.000003721 0.000002072 -0.000008862 0.000003800 0.000002981 0.000002240 0.000002694 -0.000005248 0.000010419 -0.000011332 0.000010608 -0.000001564 0.000006365 -0.000000476 0.000000460 0.000001164 -0.000005793 -0.000004702 -0.000001950 -0.000007140 -0.000000354 -0.000002117 0.000007798 -0.000001485 -0.000006552 -0.000003823 0.000002866 0.000001495 0.000009100 -0.000000632 -0.000004378 -0.000007635 -0.000001235 0.000001480 -0.000008999 -0.000001416 0.000002276 -0.000006155 -0.000000031 0.000005549 -0.000000716 0.000000179 -0.000002069 -0.000011668 0.000002680 0.000006407 0.000007171 0.000001188 0.000001583 0.000002865 0.000000932 -0.000002858 0.000007905 0.000001234 0.000003292 0.000009807 -0.000000337 -0.000000768 -0.000011014 184.10459999999995 AuxInfo=1/0/N:11,14,9,13,8,6,5,12,10,7,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOO1OC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2s8;s6;s4s10;s9s12;s2;s6;s8;s9;s11;s11;s11;s13;s1;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000200415 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:11,14,9,13,8,6,5,12,10,7,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOO1OC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2s8;s6;s4s10;s9s12;s2;s6;s8;s9;s11;s11;s11;s13;s1;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29957.inp" -scrdir="/scratch/" chk=000200415-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 000200415 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.000065 0.000021 0.011499 0.003063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.518697e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.3690979160 164 384 164 52 52 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 26 26 26 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 0 184.10459999999995 AuxInfo=1/0/N:11,14,9,13,8,6,5,12,10,7,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOO1OC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2s8;s6;s4s10;s9s12;s2;s6;s8;s9;s11;s11;s11;s13;s1;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.317227 0.000000 2.637430 5.036740 0.000000 8.018384 2.883175 6.449811 0.000000 3.834677 3.713657 2.412775 4.240428 0.000000 1.455581 6.294264 2.410068 6.697228 2.639581 0.000000 2.447870 4.881013 1.273348 5.724561 1.485624 1.546125 0.000000 4.938741 2.389519 2.840026 3.705795 1.421009 3.917698 2.496516 0.000000 4.446658 4.246400 3.703591 3.745042 1.421682 3.061206 2.551443 2.448341 0.000000 6.242953 1.398982 4.244762 2.428144 2.470976 5.106127 3.806455 1.406125 2.851197 0.000000 2.460207 6.733246 3.387962 6.934290 3.287770 1.550913 2.549377 4.505749 3.462482 5.558212 0.000000 6.623969 2.504589 5.084387 1.401860 2.839474 5.320838 4.324173 2.438264 2.453270 1.430933 5.640648 0.000000 5.848895 3.774563 4.857229 2.464209 2.447789 4.465358 3.827928 2.810103 1.406094 2.465285 4.734151 1.415652 0.000000 8.491574 1.480069 6.249565 2.916598 4.860575 7.473705 6.082738 3.624453 5.189606 2.478899 8.021749 3.099613 4.462727 0.000000 2.073543 6.556176 3.197104 6.569197 2.863432 1.107145 2.186633 4.243085 2.845179 5.267829 2.189677 5.243710 4.201981 7.594650 0.000000 4.981914 2.582121 2.506168 4.582303 2.177112 4.221396 2.686328 1.094151 3.438854 2.158032 4.873952 3.428738 3.904242 3.843575 4.731854 0.000000 4.107491 5.340118 4.064042 4.622200 2.194734 2.718640 2.804071 3.448998 1.093730 3.944677 3.034819 3.436240 2.161236 6.257513 2.220052 4.355687 0.000000 3.430885 6.331768 3.911760 6.179978 3.083088 2.219688 2.871999 4.281877 2.903745 5.108679 1.104530 4.976353 4.002061 7.583171 2.539578 4.849575 2.469585 0.000000 2.642178 7.812963 4.263705 7.857523 4.297245 2.167607 3.490580 5.571247 4.310821 6.606507 1.102817 6.592199 5.567202 9.075891 2.529679 5.943832 3.668122 1.797095 0.000000 2.759787 6.716162 3.261772 7.268460 3.603894 2.192263 2.764894 4.579903 4.078454 5.694306 1.104114 5.983314 5.286214 8.097658 3.104558 4.748232 3.886126 1.794651 1.787561 0.000000 6.514125 4.672005 5.830895 2.705894 3.443788 5.109048 4.720581 3.908124 2.173234 3.456387 5.255282 2.175119 1.098057 5.175086 4.678455 5.002260 2.486351 4.413557 5.947973 5.920259 0.000000 1.001561 6.977014 2.007368 8.035100 3.798094 1.983072 2.316975 4.667246 4.695339 6.043241 2.999346 6.634065 6.055657 8.168216 2.773838 4.498740 4.580091 3.943770 3.393608 2.995049 6.845958 0.000000 9.022178 2.141027 6.944764 2.272622 5.252543 7.888377 6.604273 4.172332 5.300125 2.831883 8.325237 2.943175 4.319344 1.101210 7.919064 4.604626 6.325280 7.755927 9.349347 8.473705 4.832596 8.800116 0.000000 8.321240 2.133256 6.143400 3.326270 4.855477 7.383298 6.006049 3.716819 5.191793 2.765678 8.126242 3.350838 4.556069 1.106725 7.410587 3.920998 6.211050 7.766748 9.147636 8.289759 5.261903 7.997235 1.809990 0.000000 9.191525 2.052866 6.801207 3.879606 5.678423 8.249240 6.795559 4.340503 6.149807 3.337884 8.772393 4.111376 5.489397 1.100098 8.465528 4.327084 7.233538 8.379938 9.850915 8.737642 6.224921 8.777446 1.811848 1.805766 0.000000 8.338382 3.862901 7.031263 0.989831 4.699848 6.963483 6.173555 4.418533 3.917894 3.267167 7.116793 1.983824 2.520691 3.858485 6.717148 5.378951 4.619139 6.273801 7.954889 7.553015 2.335313 8.466449 3.114581 4.187688 4.813551 0.000000 C10H12O4 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 0 184.10459999999995 AuxInfo=1/0/N:11,14,9,13,8,6,5,12,10,7,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOO1OC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2s8;s6;s4s10;s9s12;s2;s6;s8;s9;s11;s11;s11;s13;s1;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5432780 0.3386337 0.2906312 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5363 LenP2D= 18210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.74D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.014803631783 -687.996831230204 0.017972401578 -688.199142492501 -0.202311262296 -688.197178807153 0.001963685347 -688.261939033524 -0.064760226371 -688.277010554379 -0.015071520855 -688.277354728372 -0.000344173993 -688.277424598217 -0.000069869845 -688.277437477370 -0.000012879154 -688.277431392037 0.000006085334 -688.277431020698 0.000000371338 -688.277431599759 -0.000000579061 -688.277431621206 -0.000000021447 -688.277431646252 -0.000000025045 -688.277431649198 -0.000000002946 -688.277431649315 -0.000000000118 -688.277431649297 0.000000000018 -688.277431649334 -0.000000000037 -688.277431649 18 6.850638588090e+02 -3.348399077930e+03 1.105688689556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 4.60D+02 1.23D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.37D+02 2.41D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 4.52D-01 6.42D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 2.22D-04 1.61D-03. 55 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 2.76D-08 1.68D-05. 4 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 5.65D-12 2.70D-07. 1 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 1.51D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.826 6.547 130.822 2.550 -5.434 68.010 346.131 41.448 288.631 15.570 -23.860 106.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.100S Sun Nov 5 06:05:00 2017 -18.82490 -18.79284 -18.76759 -18.74358 -9.99852 -9.99522 -9.98200 -9.95862 -9.94541 -9.93602 -9.93428 -9.93334 -9.92234 -9.89227 -1.00471 -0.96643 -0.96539 -0.91161 -0.80044 -0.71857 -0.70589 -0.68462 -0.63879 -0.61281 -0.57950 -0.56567 -0.52053 -0.50915 -0.47348 -0.45973 -0.44614 -0.42286 -0.41468 -0.40895 -0.40370 -0.39239 -0.38388 -0.37299 -0.36948 -0.35604 -0.34311 -0.33670 -0.33342 -0.32412 -0.31214 -0.29663 -0.27465 -0.26090 -0.23440 -0.22211 -0.20986 -0.20687 -0.10293 -0.05625 -0.01306 0.00289 0.03938 0.06681 0.07372 0.08526 0.09853 0.11687 0.11829 0.12963 0.14053 0.14778 0.15502 0.16042 0.16573 0.17546 0.18012 0.18301 0.19602 0.20289 0.21194 0.22122 0.22285 0.23623 0.25387 0.25785 0.26983 0.27777 0.28604 0.29565 0.30736 0.30841 0.32340 0.32781 0.33899 0.34540 0.34999 0.37346 0.37875 0.38366 0.39544 0.40065 0.41239 0.42011 0.43393 0.44695 0.45562 0.46047 0.48755 0.50035 0.50963 0.53581 0.55303 0.59126 0.60619 0.61282 0.63501 0.65785 0.67402 0.69648 0.71680 0.73625 0.76075 0.77471 0.79668 0.82921 0.83211 0.84201 0.88314 0.89168 0.90919 0.92231 0.94539 0.94990 0.98045 0.98419 0.99968 1.00675 1.02662 1.04638 1.07447 1.10118 1.10536 1.11004 1.13366 1.13668 1.17171 1.19598 1.20263 1.29581 1.33817 1.42971 1.64839 1.70115 1.71109 1.73611 22.25679 22.48172 22.51235 22.54208 22.55855 22.58802 22.62000 22.65805 22.69438 22.76347 41.48937 41.52320 41.54059 41.54795 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 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.462523 -0.282258 -0.253175 -0.435638 0.377095 -0.117943 0.054099 -0.481127 -0.362536 0.227624 -0.681285 0.193908 -0.382115 -0.518252 0.217812 0.302146 0.241042 0.217129 0.246574 0.232635 0.222704 0.363607 0.261100 0.215736 0.236347 0.367294 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 O O O O C C C C C C C C C C -0.098916 -0.282258 -0.253175 -0.068343 0.377095 0.099869 0.054099 -0.178980 -0.121495 0.227624 0.015054 0.193908 -0.159411 0.194930 0.00000 1.88863203e+00 1.83997732e+00 -3.02497873e-01 1.91825928e+02 6.54747605e+00 1.30821676e+02 2.54989689e+00 -5.43408688e+00 6.80095138e+01 -10.0145 -9.8099 -0.0007 -0.0006 0.0003 6.4531 40.2903 62.2021 71.2931 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2663 62.1803 71.2694 103.5453 125.9804 133.0516 185.0496 210.3434 222.1105 253.3387 286.2328 310.7759 330.6689 351.8801 373.1694 386.4811 417.3487 460.2035 475.3566 505.5693 565.9801 595.5866 616.8902 701.4320 718.7052 730.7946 749.9248 797.1249 831.8854 888.5303 922.2044 934.6226 952.8928 1007.1600 1022.7279 1057.5306 1081.4607 1112.8380 1116.1206 1153.5631 1170.3514 1179.6675 1223.5065 1245.6792 1271.0232 1289.6908 1299.2814 1373.3084 1382.1520 1405.4944 1413.2504 1442.1209 1458.7903 1461.5873 1473.1071 1478.9240 1496.9319 1556.1722 1587.0690 1609.4771 2982.5290 2992.6866 2997.3498 3092.8967 3094.4689 3104.4437 3114.9662 3134.4806 3164.0656 3170.9342 3394.3421 3573.1598 4.9088 2.3372 3.9990 5.5868 5.2049 1.5928 2.8330 1.1030 3.4281 3.7950 5.5150 4.6806 4.9365 3.5866 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