Gaussian 09 GINC-KIMIK2025 CBGUSER 000014611 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,7,10,8,9,4,3,5,6,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3;s3;s4;s6s8;s5;s4;s4;s7;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15295.inp" -scrdir="/scratch/" chk=000014611.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014611 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 3 3 3 4 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 29 6 5 6 7 8 11 12 10 9 13 18 9 19 20 14 21 15 22 16 23 14 24 25 17 26 17 27 28 1.3631 0.9726 1.226 1.3814 1.4827 1.3821 1.4546 1.3949 1.395 1.3949 1.4896 1.3949 1.0862 1.3519 1.0879 1.0839 1.3949 1.0867 1.3949 1.0861 1.3948 1.0874 1.3949 1.086 1.086 1.3949 1.0863 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 8 8 11 1 1 3 2 2 3 3 3 13 4 4 9 6 6 8 5 5 14 4 4 15 4 4 16 7 7 14 10 10 13 11 11 17 12 12 17 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 6 7 7 11 12 12 3 10 10 3 9 9 13 18 18 9 19 19 8 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 17 26 26 17 27 27 16 28 28 109.0623 119.9402 121.9067 118.1531 120.0017 119.9996 119.9987 121.8096 119.1342 119.0562 119.7266 122.6005 117.6575 119.0411 121.3847 119.5742 125.1914 115.3611 119.4413 120.3284 116.4951 123.1608 119.9976 120.8024 119.2 119.9909 122.5961 117.4014 120.0012 121.062 118.9367 119.9963 120.0057 119.998 120.0021 120.0083 119.9895 120.0114 120.0326 119.9555 120.0049 120.006 119.9891 119.9928 120.0031 120.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 6 6 7 7 5 5 7 7 5 5 6 6 11 11 12 12 8 8 12 12 8 8 11 11 1 1 3 3 2 2 3 3 3 3 18 18 4 4 19 19 5 5 21 21 4 4 22 22 4 4 23 23 7 7 24 24 11 11 26 26 12 12 27 27 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 3 10 1 10 1 10 2 9 2 9 13 18 13 18 9 19 9 19 15 22 15 22 16 23 16 23 14 21 14 21 8 20 8 20 14 24 14 24 6 20 6 20 13 25 13 25 17 26 17 26 17 27 17 27 10 25 10 25 16 28 16 28 15 28 15 28 -179.9305 0.0131 0.0357 -179.908 179.9454 0.0018 -91.4713 89.9146 88.6156 -89.9985 -0.0026 179.9913 179.9087 -0.0974 -19.9947 160.9214 160.0144 -19.0695 -179.9947 -1.266 -0.0038 178.7249 -179.9891 -0.0851 0.02 179.924 -179.9368 0.0336 0.0084 179.9788 -0.0896 -178.6948 178.4818 -0.1234 -0.0068 179.9956 179.9993 0.0016 -179.1784 -0.6696 -0.129 178.3798 -0.0177 179.9911 -179.9885 0.0203 -0.016 179.719 -178.8096 0.9254 -0.0163 179.979 -179.9224 0.0729 0.0168 -179.992 -179.9855 0.0057 0.0196 179.9396 -179.7156 0.2043 -0.0034 -179.9234 -179.9988 0.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6970 LenP2D= 23053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.86D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00539 0.00813 0.01083 0.01888 0.01914 0.01957 0.02085 0.02129 0.02152 0.02154 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02166 0.02172 0.02218 0.02252 0.02298 0.02533 0.02711 0.04206 0.14703 0.15852 0.15997 0.15999 0.16000 0.16001 0.16006 0.16013 0.16024 0.16050 0.16269 0.16544 0.21352 0.21942 0.22009 0.22059 0.22092 0.22675 0.23145 0.23730 0.24687 0.25460 0.26702 0.27012 0.32073 0.34128 0.35090 0.35132 0.35208 0.35252 0.35268 0.35272 0.35275 0.35304 0.35320 0.35399 0.35769 0.37199 0.40768 0.41916 0.42380 0.42733 0.44079 0.44795 0.46471 0.46496 0.46599 0.46782 0.47619 0.48878 0.51023 0.52963 0.54801 0.57090 0.92397 RFO step: Lambda=-4.42863171D-08. 1 2 3 0.00162379 0.00000165 0.00000000 0.00000157 0.00000033 0.00000033 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.66378 1.87037 2.41764 2.69918 2.86135 2.69331 2.77328 2.69718 2.69446 2.68029 2.80351 2.65476 2.06950 2.59248 2.07939 2.06155 2.66001 2.07634 2.65985 2.06990 2.66473 2.07285 2.67541 2.06813 2.07001 2.67902 2.07076 2.67240 2.07017 2.07051 1.92369 2.22609 2.03906 2.01803 2.15048 2.07017 2.06253 2.09816 2.07527 2.10975 2.06609 2.10651 2.11056 2.14164 2.02402 2.11752 2.21796 2.03570 2.02952 2.09765 2.04942 2.13611 2.10505 2.08530 2.09283 2.10683 2.08921 2.08715 2.11401 2.07578 2.09339 2.08234 2.09967 2.10117 2.08851 2.08940 2.10528 2.10099 2.09162 2.09058 2.09373 2.09362 2.09583 2.08828 2.09662 2.09829 -3.12597 0.01336 -0.00539 3.13850 3.13686 -0.00243 3.11109 -0.03763 -0.03115 3.10331 0.00231 -3.13904 -3.13870 0.00313 0.00743 -3.13610 -3.13360 0.00606 -3.14017 0.00182 0.00086 -3.14033 3.13999 -0.00134 -0.00107 3.14078 -3.13837 0.00314 0.00095 -3.14072 0.00852 -3.13528 -3.12577 0.01361 -0.00066 3.14072 3.14068 -0.00112 3.13669 -0.00258 -0.00298 3.14094 0.00080 -3.14117 -3.14072 0.00050 -0.00009 3.14147 3.14110 -0.00053 0.00051 -3.14117 -3.14135 0.00016 -0.00094 3.14103 3.14086 -0.00036 -0.00049 3.14121 3.14113 -0.00035 0.00029 -3.14142 -3.14122 0.00026 0.00004 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00002 0.00001 0.00001 -0.00007 0.00009 0.00001 -0.00006 0.00005 0.00001 -0.00003 -0.00009 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00012 0.00007 0.00005 0.00005 0.00000 -0.00006 -0.00004 0.00004 0.00000 0.00003 0.00011 -0.00014 0.00005 -0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00006 0.00007 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00432 -0.00446 0.00043 0.00056 0.00019 0.00033 0.00154 0.00190 0.00177 0.00213 -0.00011 -0.00018 -0.00031 -0.00038 -0.00090 -0.00105 -0.00099 -0.00115 -0.00021 -0.00021 -0.00012 -0.00011 0.00017 0.00017 0.00008 0.00008 -0.00016 -0.00029 -0.00030 -0.00043 -0.00017 -0.00022 -0.00054 -0.00059 -0.00015 -0.00012 -0.00007 -0.00004 0.00009 0.00014 0.00024 0.00029 0.00003 0.00000 0.00016 0.00013 0.00006 0.00001 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00019 0.00022 0.00016 0.00019 0.00004 0.00000 0.00009 0.00005 -0.00008 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00012 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00008 0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00005 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00008 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00006 -0.00003 -0.00009 0.00009 0.00000 -0.00005 0.00010 -0.00005 -0.00004 -0.00003 0.00007 0.00003 0.00001 -0.00003 -0.00002 0.00007 -0.00005 -0.00001 0.00006 -0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00035 -0.00061 -0.00039 -0.00013 -0.00028 -0.00001 -0.00011 -0.00043 -0.00023 -0.00054 0.00003 0.00011 0.00013 0.00021 -0.00031 0.00024 -0.00020 0.00035 0.00016 0.00004 0.00006 -0.00007 -0.00002 -0.00012 0.00008 -0.00002 0.00015 0.00018 -0.00011 -0.00008 0.00012 0.00041 0.00045 0.00074 0.00007 0.00005 -0.00001 -0.00003 0.00030 0.00000 -0.00025 -0.00055 0.00022 0.00001 0.00019 -0.00001 -0.00011 -0.00007 0.00002 0.00006 -0.00016 -0.00003 -0.00006 0.00007 -0.00020 0.00001 -0.00017 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00011 0.00011 -0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00010 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00009 -0.00001 -0.00007 0.00005 0.00002 -0.00015 0.00013 0.00002 -0.00004 0.00009 -0.00005 -0.00009 0.00014 -0.00005 -0.00001 0.00007 -0.00007 0.00007 -0.00002 -0.00005 -0.00006 0.00012 -0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00467 -0.00506 0.00003 0.00043 -0.00008 0.00031 0.00143 0.00147 0.00155 0.00159 -0.00008 -0.00007 -0.00018 -0.00018 -0.00120 -0.00081 -0.00119 -0.00080 -0.00005 -0.00017 -0.00006 -0.00018 0.00014 0.00005 0.00015 0.00006 -0.00001 -0.00012 -0.00041 -0.00051 -0.00005 0.00020 -0.00009 0.00015 -0.00007 -0.00007 -0.00008 -0.00008 0.00039 0.00013 0.00000 -0.00026 0.00025 0.00002 0.00035 0.00012 -0.00005 -0.00006 0.00008 0.00007 -0.00014 -0.00006 -0.00005 0.00003 -0.00001 0.00022 -0.00001 0.00022 0.00006 0.00003 0.00007 0.00004 0.00003 0.00007 -0.00005 -0.00002 2.66382 1.87037 2.41765 2.69908 2.86132 2.69329 2.77327 2.69720 2.69444 2.68025 2.80350 2.65480 2.06949 2.59249 2.07939 2.06157 2.66005 2.07633 2.65985 2.06990 2.66472 2.07284 2.67540 2.06813 2.07000 2.67902 2.07076 2.67240 2.07017 2.07052 1.92371 2.22602 2.03915 2.01802 2.15041 2.07022 2.06255 2.09801 2.07539 2.10977 2.06605 2.10660 2.11051 2.14155 2.02416 2.11747 2.21795 2.03578 2.02946 2.09772 2.04940 2.13606 2.10500 2.08542 2.09277 2.10681 2.08921 2.08717 2.11400 2.07576 2.09342 2.08235 2.09966 2.10117 2.08854 2.08938 2.10526 2.10098 2.09166 2.09055 2.09373 2.09366 2.09579 2.08829 2.09661 2.09828 -3.13065 0.00830 -0.00536 3.13894 3.13677 -0.00212 3.11252 -0.03616 -0.02961 3.10490 0.00224 -3.13911 -3.13888 0.00296 0.00622 -3.13691 -3.13479 0.00526 -3.14022 0.00165 0.00080 -3.14052 3.14013 -0.00129 -0.00092 3.14085 -3.13838 0.00303 0.00054 -3.14123 0.00848 -3.13508 -3.12586 0.01376 -0.00073 3.14065 3.14060 -0.00120 3.13708 -0.00245 -0.00298 3.14068 0.00104 -3.14115 -3.14036 0.00062 -0.00013 3.14141 3.14118 -0.00046 0.00037 -3.14123 -3.14139 0.00019 -0.00095 3.14125 3.14084 -0.00014 -0.00043 3.14124 3.14120 -0.00031 0.00031 -3.14136 -3.14127 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.009832 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.464027e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 29 6 5 6 7 8 11 12 10 9 13 18 9 19 20 14 21 15 22 16 23 14 24 25 17 26 17 27 28 1.4096 0.9898 1.2794 1.4283 1.5142 1.4252 1.4676 1.4273 1.4258 1.4183 1.4836 1.4048 1.0951 1.3719 1.1004 1.0909 1.4076 1.0987 1.4075 1.0953 1.4101 1.0969 1.4158 1.0944 1.0954 1.4177 1.0958 1.4142 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 6 8 8 11 1 1 3 2 2 3 3 3 13 4 4 9 6 6 8 5 5 14 4 4 15 4 4 16 7 7 14 10 10 13 11 11 17 12 12 17 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 6 7 7 11 12 12 3 10 10 3 9 9 13 18 18 9 19 19 8 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 17 26 26 17 27 27 16 28 28 110.2193 127.5456 116.8296 115.6247 123.2136 118.6121 118.1742 120.2158 118.9041 120.8799 118.3783 120.6942 120.9262 122.7071 115.968 121.3248 127.0796 116.6371 116.2832 120.1865 117.4233 122.3901 120.6108 119.4789 119.9103 120.7122 119.7027 119.5851 121.124 118.9333 119.9427 119.3095 120.3023 120.3882 119.6629 119.7136 120.6234 120.3778 119.841 119.7812 119.9621 119.9559 120.082 119.6496 120.1273 120.2231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 6 6 7 7 5 5 7 7 5 5 6 6 11 11 12 12 8 8 12 12 8 8 11 11 1 1 3 3 2 2 3 3 3 3 18 18 4 4 19 19 5 5 21 21 4 4 22 22 4 4 23 23 7 7 24 24 11 11 26 26 12 12 27 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 3 10 1 10 1 10 2 9 2 9 13 18 13 18 9 19 9 19 15 22 15 22 16 23 16 23 14 21 14 21 8 20 8 20 14 24 14 24 6 20 6 20 13 25 13 25 17 26 17 26 17 27 17 27 10 25 10 25 16 28 16 28 15 28 15 -179.1051 0.7655 -0.309 179.8231 179.7287 -0.1392 178.2524 -2.1562 -1.7849 177.8065 0.1326 -179.8536 -179.8342 0.1795 0.4254 -179.6854 -179.5422 0.347 -179.9187 0.1044 0.049 -179.9278 179.908 -0.077 -0.0612 179.9537 -179.8152 0.1801 0.0544 -179.9502 0.4883 -179.6383 -179.0936 0.7798 -0.0379 179.9502 179.9476 -0.0643 179.719 -0.1479 -0.1705 179.9626 0.0456 -179.9758 -179.9498 0.0288 -0.005 179.993 179.9718 -0.0301 0.0292 -179.976 -179.9859 0.009 -0.054 179.9676 179.9579 -0.0205 -0.0283 179.9782 179.9736 -0.0198 0.0163 -179.9902 -179.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,7,10,8,9,4,3,5,6,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3;s3;s4;s6s8;s5;s4;s4;s7;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.401574 0.000000 2.398197 2.346169 0.000000 5.631604 4.289886 5.035003 0.000000 1.363051 3.218899 1.381449 5.771531 0.000000 2.842757 1.226033 1.482738 3.844581 2.480229 0.000000 3.667128 3.174732 1.382138 5.722983 2.415996 2.458190 0.000000 4.531833 2.836046 3.785953 1.454581 4.601173 2.465901 4.556858 0.000000 3.522016 2.385412 2.543244 2.492026 3.371929 1.489643 3.348739 1.351944 0.000000 2.378005 4.473646 2.392866 7.009038 1.394879 3.755653 2.789788 5.900201 4.609449 0.000000 5.731631 5.157488 5.345827 1.394908 5.893070 4.439175 6.022026 2.467931 2.960323 6.997138 0.000000 6.871556 5.105158 6.213872 1.394959 7.032510 4.911201 6.830696 2.467949 3.712241 8.303150 2.416080 0.000000 4.152759 4.441996 2.393287 6.969127 2.789812 3.741156 1.394896 5.865722 4.592527 2.416093 7.106098 8.132933 0.000000 3.653571 4.969782 2.763215 7.533560 2.416009 4.245834 2.416001 6.436584 5.109505 1.394921 7.539398 8.791207 1.394914 0.000000 7.035012 6.515691 6.713016 2.415916 7.231266 5.828356 7.326788 3.746931 4.345867 8.283042 1.394880 2.789609 8.366573 8.801188 0.000000 7.991088 6.474338 7.422751 2.416027 8.186426 6.195369 8.004545 3.746969 4.889085 9.412156 2.789818 1.394811 9.254401 9.894454 2.415859 0.000000 8.062001 7.079138 7.637079 2.789824 8.272658 6.580945 8.221069 4.244405 5.143649 9.403399 2.416146 2.415941 9.358052 9.898990 1.394886 1.394808 0.000000 4.553061 3.235492 2.157302 5.537687 3.403193 2.674563 1.086238 4.424182 3.401054 3.876005 5.967119 6.502722 2.149719 3.397492 7.222536 7.670797 7.986381 0.000000 4.840969 2.524960 4.128534 2.157496 4.974647 2.660478 4.915716 1.087862 2.111164 6.324809 3.394730 2.652348 6.278580 6.880375 4.557670 4.035328 4.811800 4.720453 0.000000 3.614759 3.308791 2.683518 2.797344 3.349569 2.198784 3.335318 2.146118 1.083939 4.395765 2.746303 4.137242 4.384925 4.829672 4.068219 5.111141 5.083467 3.490450 3.096415 0.000000 2.627591 5.309071 3.385310 7.737076 2.163124 4.640280 3.876430 6.680019 5.427615 1.086718 7.632404 9.055797 3.395438 2.146122 8.876381 10.126285 10.046649 4.962614 7.108204 5.177167 0.000000 5.030572 5.033892 4.786111 2.181237 5.173218 4.129867 5.492871 2.729296 2.712279 6.178059 1.086128 3.417019 6.448106 6.750908 2.125995 3.875006 3.382060 5.597475 3.767673 2.174956 6.753610 0.000000 7.128791 4.907761 6.368610 2.166447 7.269685 4.969170 6.956480 2.703283 4.019066 8.579989 3.408522 1.087354 8.316284 9.042758 3.876827 2.143707 3.394042 6.548163 2.448327 4.658717 9.371972 4.331950 0.000000 5.238792 5.252479 3.379970 7.662838 3.875856 4.610835 2.154161 6.615851 5.393121 3.400255 7.800367 8.766523 1.086044 2.154094 9.005784 9.854237 9.961617 2.474128 7.024448 5.153162 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0.81412 0.75816 0.51188 0.94151 0.92554 0.75440 0.12455 0.00269 0.22971 0.51838 0.22521 0.51493 0.21479 0.51936 0.23855 0.51884 0.26001 0.52073 0.23752 0.51911 0.23352 0.52002 0.24372 0.52003 0.24672 0.52040 0.24521 0.52019 0.24391 0.52001 0.24259 0.49236 0.14822 -0.5072 3.8929 -0.1827 3.9301 -74.4818 -99.3212 -93.8616 10.5498 4.6184 6.2386 14.7398 -10.0997 -4.6401 10.5498 4.6184 6.2386 -18.5433 15.2505 12.0069 -31.6006 37.9963 9.1055 50.9985 4.4983 2.5695 11.9055 -5881.4572 -745.2516 -472.7033 152.7815 124.9307 -10.4609 10.3867 37.3349 26.8185 -1143.9766 -1145.1642 -213.9126 45.0658 12.2631 36.7228 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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,7,10,8,9,4,3,5,6,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3;s3;s4;s6s8;s5;s4;s4;s7;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.328800 0.000000 2.460427 2.402261 0.000000 4.886627 4.291375 5.149198 0.000000 1.409612 3.748840 1.428343 5.568625 0.000000 3.060519 1.279357 1.514161 3.877379 2.639842 0.000000 3.732778 2.743501 1.425238 6.352170 2.430859 2.488088 0.000000 4.157947 2.827730 3.858121 1.467556 4.520770 2.475825 4.963377 0.000000 2.862175 2.403200 2.608169 2.542348 3.150474 1.483552 3.861190 1.371882 0.000000 2.435457 4.873835 2.476170 6.979120 1.418350 3.914868 2.800095 5.934629 4.566125 0.000000 4.617822 5.268607 5.554237 1.427285 5.610798 4.557816 6.897972 2.546678 3.078135 6.951053 0.000000 6.298992 5.065856 6.344110 1.425849 6.907342 4.950369 7.431672 2.488148 3.790799 8.324609 2.447844 0.000000 4.239795 4.146312 2.483680 7.615967 2.830516 3.814417 1.404839 6.275219 5.082724 2.440959 8.025534 8.759379 0.000000 3.729969 5.037839 2.868231 7.886965 2.454858 4.376252 2.434178 6.686417 5.368229 1.407614 8.047072 9.154987 1.415765 0.000000 5.849114 6.618762 6.953320 2.463806 6.938104 5.959456 8.304147 3.827022 4.482869 8.239641 1.407533 2.819758 9.417861 9.387671 0.000000 7.253764 6.462836 7.603042 2.469819 8.026593 6.269079 8.756307 3.793772 5.003769 9.430699 2.829085 1.410114 10.054141 10.356541 2.448112 0.000000 7.066907 7.135956 7.870152 2.853406 8.044539 6.699105 9.145446 4.320097 5.287044 9.397946 2.451351 2.445440 10.352958 10.465233 1.417675 1.414174 0.000000 4.597975 2.296542 2.144178 6.392771 3.406371 2.587756 1.095134 4.938499 4.069421 3.894760 7.144703 7.310239 2.184623 3.438490 8.545453 8.688178 9.240347 0.000000 4.962537 2.434804 4.131106 2.193744 5.068746 2.621825 4.984985 1.100364 2.104700 6.440862 3.502103 2.657271 6.369652 6.997257 4.657454 4.065875 4.888550 4.717479 0.000000 2.056318 3.353067 2.783905 2.852041 2.788139 2.209487 4.187719 2.162314 1.090926 4.170205 2.847352 4.251573 5.214199 5.205167 4.216412 5.271786 5.261954 4.643367 3.100083 0.000000 2.654924 5.863484 3.465590 7.496812 2.180084 4.813278 3.898835 6.603258 5.236636 1.098750 7.267419 8.889509 3.437886 2.175097 8.465681 9.896435 9.713023 4.993417 7.228008 4.644779 0.000000 3.680630 5.170127 4.979496 2.187745 4.805230 4.240018 6.381819 2.787636 2.792955 6.079673 1.095346 3.444345 7.390934 7.259344 2.168707 3.924402 3.440444 6.782891 3.869936 2.195920 6.301023 0.000000 6.786503 4.781822 6.430092 2.179348 7.196676 4.948100 7.357398 2.679496 4.051080 8.607146 3.440838 1.096904 8.735146 9.293258 3.916657 2.176166 3.439459 7.075710 2.376630 4.739049 9.280023 4.350765 0.000000 5.334200 4.756712 3.469109 8.523170 3.924888 4.660739 2.173198 7.135390 6.018533 3.435743 9.020250 9.598015 1.094406 2.183961 10.420841 10.928322 11.304520 2.526401 7.107806 6.241005 4.346334 8.430002 9.483720 0.000000 4.604149 6.102573 3.963587 8.951593 3.444083 5.471313 3.432492 7.772970 6.445399 2.170210 9.053636 10.235100 2.187295 1.095400 10.371207 11.420442 11.486664 4.355915 8.092478 6.227018 2.498451 8.222593 10.386901 2.527368 0.000000 6.032966 7.427282 7.470394 3.454525 7.253559 6.640708 8.866076 4.714885 5.159791 8.465238 2.171837 3.915556 9.882555 9.701732 1.095799 3.440424 2.180315 9.216719 5.628100 4.686709 8.551358 2.493587 5.012456 10.923132 10.628906 0.000000 8.308003 7.173985 8.515928 3.459211 9.025784 7.124157 9.602452 4.662698 5.945505 10.437757 3.924570 2.175136 10.934125 11.313190 3.442730 1.095487 2.180144 9.445266 4.739738 6.301045 10.940554 5.019889 2.504628 11.765590 12.387953 4.347854 0.000000 8.015689 8.230027 8.936242 3.949071 9.053301 7.788426 10.226352 5.415708 6.365910 10.384192 3.442853 3.439561 11.418361 11.488765 2.183934 2.181807 1.095669 10.334473 5.963236 6.285723 10.643331 4.342429 4.346207 12.380657 12.495414 2.511890 2.514800 0.000000 0.989757 5.297943 3.283584 5.659515 1.982677 4.038093 4.413467 5.066712 3.814060 2.457284 5.195756 7.084474 4.660103 3.860580 6.307348 7.939068 7.607837 5.369030 5.918446 2.916792 2.241329 4.168151 7.647755 5.736558 4.554694 6.328354 9.015142 8.491238 0.000000 1.3665520 0.1893091 0.1663007 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6910 LenP2D= 22807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 188 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.965854278023 -728.062049281930 -0.096195003907 -728.147542845132 -0.085493563202 -726.058782728302 2.088760116829 -728.001828164549 -1.943045436247 -728.230915238813 -0.229087074264 -728.243603695074 -0.012688456261 -728.247340197720 -0.003736502646 -728.247573702770 -0.000233505050 -728.247581298451 -0.000007595681 -728.247627369365 -0.000046070914 -728.247627147717 0.000000221648 -728.247627733903 -0.000000586186 -728.247627779539 -0.000000045636 -728.247627818043 -0.000000038504 -728.247627821722 -0.000000003679 -728.247627821832 -0.000000000111 -728.247627821845 -0.000000000013 -728.247627822 18 7.257556053400e+02 -3.769646644574e+03 1.279428179605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99545651e-01 1.53159536e+00 -7.18923897e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.026368578 -0.011459349 0.016879060 -0.001159504 -0.061521592 0.012110336 -0.026031175 -0.008134399 0.002887634 0.021576261 -0.005599217 0.002084712 0.022939111 0.012884029 -0.005594793 -0.015156446 0.040186424 -0.004291074 0.008621644 0.002736960 -0.013944920 -0.010931962 -0.003103276 -0.000781125 0.018251945 -0.004400043 0.001067732 0.012484698 0.006901096 -0.001902292 -0.005322911 0.021518362 0.000654935 -0.011376917 -0.011084513 -0.000082279 0.007108933 0.000562022 -0.015917789 0.008434859 0.005096342 -0.000445936 0.002891933 0.010249256 0.001009515 -0.008219993 -0.007905710 -0.002496224 -0.013569211 0.005241402 -0.001625408 -0.004764263 -0.003451762 -0.002477258 0.005590443 -0.008217602 0.000043441 -0.000871229 0.007780584 -0.001849723 0.003400454 0.003373886 0.007177132 0.007228860 -0.000694104 0.001489217 0.003301814 -0.005871627 0.000077505 0.002580703 0.000247523 -0.005688674 0.005383130 0.003242951 -0.000629696 -0.000524334 0.006333677 0.000801113 -0.005211537 -0.003566113 -0.001077492 -0.006069176 0.002795176 -0.000310580 0.005782449 0.005859618 0.012832931 0.061521592 0.011880183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.274246535617 -728.274395920640 -0.000149385023 -728.274396410060 -0.000000489420 -728.274416791034 -0.000020380973 -728.274413586001 0.000003205033 -728.274417306520 -0.000003720519 -728.274417302599 0.000000003920 -728.274417362648 -0.000000060049 -728.274417364008 -0.000000001360 -728.274417364305 -0.000000000297 -728.274417364377 -0.000000000073 -728.274417364 11 7.245765238712e+02 -3.739732291429e+03 1.265280516954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13230 0.85945 0.94563 0.90389 1.15524 1.07512 1.22710 0.41814 0.30290 0.45050 1.13253 0.85918 0.97335 0.86867 1.33595 1.02681 1.00275 0.47039 0.26387 0.32550 1.17433 0.81383 0.74811 0.49245 0.91340 0.86758 0.82975 -0.04913 -0.06685 0.13207 1.17438 0.81393 0.75825 0.42298 0.91489 0.87377 0.81026 -0.13574 -0.16282 0.06435 1.17448 0.81381 0.77212 0.37414 0.84664 0.85422 0.81395 -0.01111 0.00924 0.12717 1.17460 0.81372 0.78562 0.38952 0.92932 0.80553 0.73908 0.02649 0.08724 0.14340 1.17442 0.81398 0.75688 0.56063 0.91585 0.89894 0.78443 0.00944 0.19769 0.20686 1.17445 0.81386 0.75996 0.57229 0.92577 0.88602 0.77439 -0.01154 0.17900 0.19607 1.17436 0.81385 0.75150 0.57522 0.90569 0.90163 0.81553 0.00010 0.17104 0.22392 1.17432 0.81411 0.74483 0.53492 0.89910 0.89475 0.84273 0.04221 0.20551 0.25257 1.17439 0.81400 0.75305 0.56241 0.93760 0.87226 0.79788 0.12852 0.14196 0.19217 1.17441 0.81402 0.75502 0.55662 0.91812 0.88273 0.80150 0.05346 0.20137 0.22891 1.17437 0.81416 0.75047 0.53810 0.93173 0.87595 0.81087 0.08954 0.08262 0.19175 1.17445 0.81412 0.75989 0.52142 0.93685 0.87026 0.78638 0.11804 0.05670 0.16500 1.17441 0.81411 0.75462 0.53023 0.91245 0.88581 0.80649 -0.03664 0.17667 0.22095 1.17441 0.81413 0.75442 0.53360 0.93288 0.87332 0.80015 0.10165 0.08369 0.17072 1.17443 0.81415 0.75764 0.53218 0.93427 0.86624 0.79491 0.11928 0.06570 0.17656 0.50760 0.20494 0.50947 0.22437 0.51029 0.19732 0.51296 0.27373 0.51690 0.24817 0.51519 0.24694 0.51511 0.25036 0.51526 0.25250 0.51592 0.25697 0.51577 0.25401 0.51554 0.25309 0.48104 0.15459 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.470277 -0.258986 0.144469 0.465754 0.225333 0.105506 -0.319111 -0.270254 -0.332848 -0.405047 -0.374247 -0.386158 -0.259575 -0.203100 -0.239094 -0.238959 -0.235369 0.287460 0.266162 0.292393 0.213304 0.234932 0.237874 0.234533 0.232241 0.227111 0.230215 0.231367 0.364371 0.00000 2.13425782e-01 1.50612102e+00 9.63046157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5425 3.8282 2.4478 4.5761 -70.3215 -92.2526 -102.5916 7.6913 2.1937 6.9492 18.0671 -3.8640 -14.2031 7.6913 2.1937 6.9492 14.8425 10.5264 47.9978 10.8326 4.8577 19.3807 4.1003 3.1349 36.5133 -1.4046 -6062.6133 -720.9745 -442.0727 41.4430 169.5053 45.5170 -161.2919 273.0053 -205.6863 -1219.3745 -1324.9695 -185.3202 95.1449 108.7849 -7.5935 0 -728.2744174 9.35E-9 1.885E-5 13.4324207,-2.8727836,-10.5596371,5.7183037,1.6309719,5.1665385 C01 [X(C15H12O2)] 0.2134258 1.506121 0.9630462 @ -0.000048119 0.000040549 -0.000049193 0.000001315 -0.000033713 -0.000015073 0.000011412 0.000018658 0.000040696 -0.000030724 -0.000007383 -0.000010932 0.000049901 -0.000055104 -0.000002316 0.000013737 0.000053520 0.000006193 -0.000047778 -0.000022555 -0.000007785 0.000005032 -0.000007978 0.000013371 0.000004131 -0.000012204 -0.000000515 -0.000049074 0.000026414 -0.000005619 0.000018235 0.000000844 0.000000607 0.000008722 0.000004116 0.000003720 0.000020949 0.000023730 0.000009068 0.000016897 -0.000022723 -0.000006159 -0.000000917 0.000007094 0.000001568 0.000002350 -0.000000923 -0.000006849 0.000000324 -0.000003384 -0.000004266 0.000014510 0.000004042 0.000002500 0.000006361 0.000001039 0.000003518 0.000000439 0.000008750 -0.000001610 0.000012404 0.000001146 -0.000007126 -0.000004401 -0.000000365 0.000000669 0.000001039 0.000000169 0.000001669 0.000000093 -0.000003693 0.000002855 -0.000002306 0.000001817 0.000000318 -0.000004650 -0.000001389 -0.000003793 -0.000001397 0.000001331 0.000001972 -0.000001013 -0.000000264 -0.000002182 0.000002526 -0.000021541 0.000034696 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,7,10,8,9,4,3,5,6,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3;s3;s4;s6s8;s5;s4;s4;s7;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000014611 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,7,10,8,9,4,3,5,6,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3;s3;s4;s6s8;s5;s4;s4;s7;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22397.inp" -scrdir="/scratch/" chk=000014611-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 000014611 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000119 0.000033 0.095148 0.031932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.373035e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.6008345354 194 456 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,7,10,8,9,4,3,5,6,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3;s3;s4;s6s8;s5;s4;s4;s7;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.328801 0.000000 2.460427 2.402262 0.000000 4.886627 4.291375 5.149198 0.000000 1.409612 3.748840 1.428343 5.568625 0.000000 3.060519 1.279358 1.514160 3.877379 2.639842 0.000000 3.732777 2.743501 1.425238 6.352170 2.430858 2.488088 0.000000 4.157948 2.827730 3.858121 1.467555 4.520770 2.475826 4.963377 0.000000 2.862175 2.403201 2.608169 2.542348 3.150474 1.483553 3.861191 1.371882 0.000000 2.435456 4.873834 2.476170 6.979120 1.418350 3.914867 2.800095 5.934629 4.566125 0.000000 4.617822 5.268607 5.554237 1.427285 5.610798 4.557816 6.897971 2.546677 3.078133 6.951053 0.000000 6.298993 5.065857 6.344110 1.425849 6.907342 4.950369 7.431672 2.488148 3.790799 8.324609 2.447844 0.000000 4.239795 4.146312 2.483680 7.615967 2.830516 3.814417 1.404839 6.275220 5.082725 2.440959 8.025534 8.759379 0.000000 3.729969 5.037839 2.868232 7.886965 2.454859 4.376252 2.434179 6.686417 5.368229 1.407614 8.047072 9.154988 1.415766 0.000000 5.849114 6.618762 6.953319 2.463806 6.938104 5.959456 8.304147 3.827021 4.482868 8.239640 1.407534 2.819758 9.417861 9.387671 0.000000 7.253764 6.462836 7.603041 2.469818 8.026593 6.269079 8.756306 3.793771 5.003768 9.430698 2.829085 1.410114 10.054140 10.356541 2.448111 0.000000 7.066907 7.135957 7.870151 2.853406 8.044539 6.699106 9.145446 4.320096 5.287044 9.397946 2.451351 2.445440 10.352958 10.465234 1.417675 1.414174 0.000000 4.597974 2.296542 2.144178 6.392772 3.406370 2.587755 1.095133 4.938499 4.069422 3.894759 7.144702 7.310239 2.184622 3.438490 8.545453 8.688178 9.240347 0.000000 4.962537 2.434804 4.131106 2.193744 5.068745 2.621826 4.984984 1.100364 2.104700 6.440862 3.502102 2.657270 6.369652 6.997257 4.657453 4.065875 4.888550 4.717479 0.000000 2.056318 3.353067 2.783905 2.852040 2.788139 2.209487 4.187719 2.162314 1.090925 4.170206 2.847351 4.251573 5.214199 5.205167 4.216411 5.271785 5.261954 4.643367 3.100082 0.000000 2.654924 5.863484 3.465590 7.496813 2.180084 4.813278 3.898835 6.603259 5.236637 1.098750 7.267419 8.889510 3.437887 2.175097 8.465681 9.896435 9.713023 4.993417 7.228008 4.644780 0.000000 3.680631 5.170128 4.979496 2.187745 4.805231 4.240018 6.381818 2.787636 2.792954 6.079673 1.095346 3.444344 7.390934 7.259344 2.168707 3.924401 3.440444 6.782891 3.869935 2.195920 6.301024 0.000000 6.786503 4.781822 6.430092 2.179348 7.196676 4.948100 7.357397 2.679495 4.051080 8.607146 3.440838 1.096903 8.735146 9.293258 3.916657 2.176166 3.439459 7.075710 2.376630 4.739048 9.280023 4.350765 0.000000 5.334200 4.756712 3.469109 8.523170 3.924888 4.660739 2.173199 7.135391 6.018534 3.435743 9.020250 9.598015 1.094406 2.183961 10.420841 10.928322 11.304520 2.526401 7.107807 6.241005 4.346334 8.430003 9.483720 0.000000 4.604149 6.102573 3.963587 8.951593 3.444083 5.471312 3.432493 7.772971 6.445400 2.170210 9.053636 10.235100 2.187295 1.095400 10.371207 11.420441 11.486664 4.355914 8.092479 6.227019 2.498450 8.222593 10.386901 2.527368 0.000000 6.032967 7.427283 7.470394 3.454525 7.253559 6.640708 8.866076 4.714885 5.159791 8.465238 2.171838 3.915557 9.882555 9.701732 1.095799 3.440424 2.180316 9.216720 5.628099 4.686709 8.551358 2.493587 5.012456 10.923132 10.628907 0.000000 8.308004 7.173985 8.515929 3.459212 9.025784 7.124158 9.602452 4.662698 5.945505 10.437758 3.924570 2.175136 10.934126 11.313191 3.442730 1.095488 2.180144 9.445267 4.739738 6.301045 10.940554 5.019889 2.504629 11.765591 12.387954 4.347854 0.000000 8.015690 8.230027 8.936242 3.949071 9.053302 7.788427 10.226353 5.415708 6.365910 10.384192 3.442854 3.439561 11.418361 11.488766 2.183934 2.181808 1.095669 10.334474 5.963236 6.285723 10.643331 4.342429 4.346207 12.380657 12.495414 2.511890 2.514800 0.000000 0.989756 5.297943 3.283583 5.659515 1.982677 4.038093 4.413467 5.066713 3.814059 2.457284 5.195756 7.084474 4.660103 3.860580 6.307348 7.939067 7.607837 5.369029 5.918446 2.916793 2.241329 4.168152 7.647754 5.736558 4.554694 6.328354 9.015143 8.491239 0.000000 C15H12O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,7,10,8,9,4,3,5,6,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3;s3;s4;s6s8;s5;s4;s4;s7;s10s13;s11;s12;s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3665521 0.1893091 0.1663007 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= 8001 NPrTT= 41434 LenC2= 6910 LenP2D= 22807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -728.008821101344 -727.980690841957 0.028130259388 -728.143237039858 -0.162546197901 -728.206073580258 -0.062836540400 -728.265250124728 -0.059176544470 -728.272489342464 -0.007239217736 -728.274055018106 -0.001565675642 -728.274277110982 -0.000222092876 -728.274295710972 -0.000018599990 -728.274392378635 -0.000096667663 -728.274391736811 0.000000641824 -728.274392693815 -0.000000957004 -728.274392703441 -0.000000009626 -728.274392745601 -0.000000042160 -728.274392750973 -0.000000005372 -728.274392751079 -0.000000000106 -728.274392751081 -0.000000000002 -728.274392751076 0.000000000005 -728.274392751 18 7.245766350170e+02 -3.739732280361e+03 1.265280418057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614148. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 1.09D+03 2.54D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 1.71D+02 2.85D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 7.29D-01 9.16D-02. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 3.07D-04 1.79D-03. 70 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 7.93D-08 2.81D-05. 16 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 3.99D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 1.11D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.791 5.966 177.775 0.435 0.079 64.477 628.742 25.450 415.373 0.796 -0.243 94.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.200S 2017-04-20T04:34:09.000+02:00 -18.81141 -18.73487 -9.98797 -9.97838 -9.92413 -9.92394 -9.92339 -9.92253 -9.91580 -9.91507 -9.91441 -9.91356 -9.91328 -9.91316 -9.91071 -9.91035 -9.89713 -0.98889 -0.92855 -0.78627 -0.78602 -0.72516 -0.70095 -0.68280 -0.68224 -0.66835 -0.59930 -0.57617 -0.56376 -0.55191 -0.52350 -0.50522 -0.48331 -0.46552 -0.44575 -0.42834 -0.42494 -0.40642 -0.40509 -0.38992 -0.37992 -0.37829 -0.37341 -0.36072 -0.35206 -0.34387 -0.33243 -0.32994 -0.31948 -0.31021 -0.30702 -0.30271 -0.29233 -0.26925 -0.23432 -0.23412 -0.21265 -0.20555 -0.19473 -0.10968 -0.05800 -0.04381 -0.03936 -0.00989 0.01743 0.04013 0.07818 0.09124 0.10296 0.11400 0.12011 0.12485 0.12768 0.13193 0.13297 0.13543 0.15744 0.16216 0.16799 0.18615 0.19632 0.20657 0.21404 0.21826 0.22766 0.24057 0.24763 0.25706 0.25794 0.26438 0.26750 0.27519 0.28586 0.29170 0.29634 0.30642 0.31273 0.31830 0.32685 0.33030 0.33665 0.34360 0.35115 0.35379 0.36162 0.36529 0.36716 0.37384 0.37732 0.38938 0.39162 0.39543 0.39796 0.40500 0.40977 0.42060 0.42240 0.42792 0.44268 0.45133 0.46417 0.46703 0.47767 0.48670 0.49470 0.50392 0.51826 0.52295 0.55166 0.55613 0.57222 0.57966 0.60443 0.61136 0.62096 0.64731 0.66050 0.66965 0.68961 0.70060 0.70412 0.71474 0.72491 0.74390 0.78733 0.82082 0.83181 0.85103 0.87661 0.90299 0.90918 0.92444 0.94097 0.95854 0.97280 0.97639 0.99783 1.01189 1.03799 1.05976 1.10438 1.11458 1.12138 1.13363 1.14721 1.17003 1.19986 1.21743 1.25876 1.28695 1.29904 1.41486 1.44626 1.46186 1.55130 1.68706 1.73122 22.24735 22.39037 22.48991 22.51563 22.54688 22.56257 22.56880 22.61164 22.65254 22.65865 22.68140 22.71199 22.75938 22.76747 22.78989 41.50641 41.56391 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.470344 -0.258926 0.144486 0.465763 0.225436 0.105348 -0.319129 -0.270339 -0.332767 -0.405049 -0.374217 -0.386162 -0.259563 -0.203059 -0.239122 -0.238976 -0.235353 0.287474 0.266183 0.292398 0.213304 0.234924 0.237877 0.234529 0.232220 0.227123 0.230207 0.231366 0.364372 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 C C C C C C C C C C C C C C C -0.105971 -0.258926 0.144486 0.465763 0.225436 0.105348 -0.031656 -0.004156 -0.040370 -0.191745 -0.139293 -0.148285 -0.025034 0.029160 -0.011999 -0.008769 -0.003987 0.00000 -1.44828510e-01 1.79441365e+00 -2.83324251e-02 3.45791112e+02 5.96629658e+00 1.77774915e+02 4.34869661e-01 7.85695593e-02 6.44769864e+01 -8.1763 -6.4338 -2.4043 -0.0009 -0.0006 -0.0004 7.8745 28.7604 53.8110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9379 28.7322 53.8059 86.9429 105.8828 148.2572 190.0357 211.6686 248.3998 275.2527 299.2258 364.1537 378.2422 403.1743 432.4184 448.2567 494.1292 525.1367 535.3360 544.1713 568.0057 614.7710 640.1901 666.2467 695.2907 746.7966 762.6553 765.5614 783.6809 817.9060 848.9854 855.9061 884.0850 913.1605 935.1485 960.8742 981.1404 987.9484 997.3456 1004.6577 1019.3958 1027.5348 1027.6122 1055.6355 1079.7338 1083.8740 1156.2222 1172.7820 1173.6020 1190.5512 1202.3472 1219.6929 1237.7621 1287.8462 1299.2494 1331.6435 1338.1503 1386.5618 1390.5682 1426.9612 1440.2619 1479.9364 1484.6307 1509.2032 1579.8324 1591.1540 1608.3649 1610.3813 1634.2914 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