Gaussian 09 GINC-KIMIK2073 CBGUSER 000183888 EM64L-G09RevD.01 14-Oct-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 168.10519999999997 0 1 AuxInfo=1/0/N:11,12,9,10,8,13,4,5,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:25OOOCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s5s6;s5;s7s9;s4;s4;s2s3;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8375.inp" -scrdir="/scratch/" chk=000183888.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183888 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 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 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 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 (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 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 13 4 5 6 13 7 13 11 12 14 8 9 7 8 10 15 10 16 17 18 19 20 21 22 23 24 25 1.4746 1.3677 1.3845 1.4709 1.3978 1.4598 1.5213 1.5202 1.1115 1.4184 1.4075 1.4225 1.3783 1.3805 1.0827 1.4052 1.0882 1.0872 1.0992 1.0949 1.0982 1.0989 1.0953 1.0975 1.0977 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 7 1 1 1 11 11 12 1 1 8 2 2 7 3 3 6 5 5 6 5 5 10 7 7 9 4 4 4 18 18 19 4 4 4 21 21 22 2 2 2 3 3 24 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 13 13 11 12 14 12 14 14 8 9 9 7 8 8 6 10 10 6 15 15 10 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 24 25 24 25 25 119.9763 106.0301 105.7522 101.6175 108.5291 108.2993 113.6739 111.7944 112.2166 124.1604 112.8788 122.9521 110.0098 127.3142 122.676 109.9933 127.8937 122.113 114.8613 123.0546 122.0824 120.8896 118.8456 120.2647 116.5078 121.9806 121.5115 111.2747 111.5166 111.1596 107.9302 106.4457 108.3049 111.2026 111.6805 111.8965 107.5451 106.4322 107.8201 108.2141 107.5566 107.5502 108.1668 108.192 116.8876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 13 13 6 6 6 13 13 7 7 7 1 1 1 12 12 12 14 14 14 1 1 1 11 11 11 14 14 14 1 1 9 9 1 1 8 8 2 2 8 8 2 2 7 7 3 3 6 6 5 5 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 5 5 6 6 13 13 13 7 7 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 12 14 8 9 7 8 3 24 25 6 10 2 24 25 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 15 6 15 10 16 10 16 3 10 3 10 5 15 5 15 9 17 9 17 7 17 7 17 162.1617 -77.7559 44.3076 -6.2131 174.8352 0.1024 -179.9333 -0.203 -116.8424 116.4627 -0.1647 179.8442 0.2253 116.4693 -116.0246 56.4869 177.0595 -61.9694 -59.8968 60.6758 -178.353 171.7914 -67.636 53.3351 -53.9722 -174.1167 64.9047 58.29 -61.8545 177.1669 -173.615 66.2406 -54.738 -178.8245 0.7127 0.0245 179.5617 178.8609 -1.0459 -0.1053 179.9878 0.04 -179.9683 -179.9262 0.0654 -179.964 0.4939 -0.0038 -179.546 179.8513 -0.0723 -0.1387 179.9376 0.157 -179.9189 -179.9375 -0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4868 LenP2D= 16786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.55D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00269 0.00335 0.01312 0.01839 0.01935 0.01983 0.02002 0.02021 0.02043 0.02127 0.02191 0.02217 0.03570 0.04238 0.05254 0.05563 0.05648 0.05709 0.05755 0.07241 0.07995 0.10424 0.11466 0.11830 0.13935 0.15098 0.15969 0.16000 0.16015 0.16043 0.16095 0.16194 0.16274 0.17968 0.19921 0.21519 0.23102 0.23240 0.24611 0.25014 0.25611 0.30221 0.31192 0.32227 0.32584 0.33355 0.33784 0.33818 0.33922 0.33941 0.34106 0.34132 0.34266 0.34354 0.34944 0.35100 0.35330 0.35992 0.36792 0.39019 0.40747 0.42129 0.43373 0.44154 0.45619 0.47994 0.50110 0.55256 RFO step: Lambda=-9.52715259D-07. 1 2 0.00078730 0.00000076 0.00017530 0.00017530 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 A43 A44 A45 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 2.81510 2.65600 2.68046 2.81684 2.69156 2.80541 2.89517 2.90928 2.09828 2.69842 2.68172 2.65786 2.64143 2.64158 2.06241 2.67950 2.06592 2.06497 2.08652 2.08811 2.08462 2.08678 2.08932 2.08519 2.08606 2.08712 2.08796 1.83969 1.83775 1.82947 1.92607 1.89318 1.97144 1.90964 1.93021 2.16713 2.00337 2.11249 1.93040 2.20764 2.14512 1.93094 2.23601 2.11621 2.02907 2.15087 2.10325 2.11635 2.06161 2.10522 2.04712 2.12023 2.11583 1.92372 1.92471 1.93107 1.89511 1.89072 1.89767 1.91780 1.92381 1.95245 1.89219 1.88778 1.88836 1.88567 1.89834 1.89806 1.90498 1.90553 1.96949 2.82468 -1.33091 0.78611 -0.08609 3.07682 0.01370 -3.13433 -0.02268 -2.08843 2.04358 -0.01503 3.13336 0.02309 2.08459 -2.03839 1.05651 -3.13445 -1.03432 -1.04115 1.05107 -3.13198 3.08374 -1.10722 0.99291 -1.06929 3.12959 1.02774 0.97212 -1.11218 3.06916 3.11903 1.03473 -1.06711 -3.11498 0.02323 0.00402 -3.14096 3.11788 -0.01817 -0.00313 -3.13918 0.00083 3.13617 -3.13460 0.00074 -3.13730 0.00758 -0.00288 -3.14119 3.13453 -0.00693 0.00037 -3.14109 0.00083 -3.14090 3.13674 -0.00499 0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00004 0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 0.00005 0.00003 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 -0.00015 0.00002 -0.00008 -0.00025 -0.00006 0.00003 -0.00001 0.00012 0.00003 0.00012 -0.00005 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00004 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00013 -0.00009 0.00014 -0.00108 -0.00108 -0.00012 -0.00003 0.00001 0.00003 -0.00006 0.00015 0.00004 -0.00002 -0.00001 -0.00029 0.00030 -0.00004 -0.00039 0.00023 0.00009 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00006 0.00005 0.00001 0.00004 -0.00007 -0.00001 0.00003 0.00000 0.00001 -0.00013 0.00008 0.00013 -0.00003 -0.00002 -0.00004 -0.00089 0.00021 0.00025 0.00032 0.00030 -0.00024 0.00030 0.00025 0.00043 0.00002 -0.00003 -0.00171 -0.00134 0.00306 0.00307 0.00305 0.00212 0.00153 -0.00318 -0.00324 -0.00314 0.00056 0.00058 0.00054 0.00065 0.00067 0.00063 0.00048 0.00050 0.00047 0.00211 0.00217 0.00208 0.00196 0.00203 0.00193 0.00202 0.00208 0.00199 0.00000 -0.00003 0.00006 0.00002 -0.00002 -0.00003 -0.00007 -0.00008 -0.00021 0.00036 -0.00056 0.00002 -0.00042 -0.00038 -0.00003 0.00000 0.00062 0.00055 -0.00002 -0.00009 0.00005 0.00012 0.00006 0.00013 -0.00003 -0.00001 0.00028 -0.00006 0.00026 0.00005 0.00008 0.00000 -0.00001 -0.00010 -0.00002 -0.00005 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00005 0.00000 -0.00005 -0.00005 -0.00002 -0.00004 -0.00008 0.00005 -0.00012 -0.00001 -0.00005 0.00007 -0.00001 -0.00004 -0.00003 0.00007 -0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00009 -0.00007 0.00004 0.00006 0.00005 0.00007 -0.00005 -0.00013 -0.00004 -0.00017 0.00031 -0.00029 -0.00030 -0.00039 -0.00016 -0.00011 0.00033 0.00024 -0.00061 -0.00058 -0.00085 -0.00047 -0.00027 0.00066 0.00063 0.00087 -0.00051 -0.00055 -0.00052 -0.00052 -0.00056 -0.00053 -0.00049 -0.00053 -0.00050 -0.00121 -0.00121 -0.00116 -0.00115 -0.00115 -0.00111 -0.00111 -0.00111 -0.00107 -0.00008 -0.00002 -0.00013 -0.00007 0.00006 0.00006 0.00010 0.00010 0.00009 -0.00009 0.00018 0.00000 0.00019 0.00013 0.00008 0.00002 -0.00025 -0.00019 -0.00004 0.00002 -0.00001 -0.00007 -0.00001 -0.00007 0.00010 -0.00001 0.00007 0.00007 0.00014 -0.00008 0.00002 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00004 -0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00005 -0.00004 0.00001 -0.00009 -0.00007 -0.00005 -0.00004 -0.00003 0.00000 0.00001 0.00010 0.00005 -0.00003 -0.00002 0.00005 -0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00006 -0.00006 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00011 -0.00001 0.00007 0.00001 0.00003 0.00001 0.00015 -0.00007 -0.00010 0.00004 -0.00009 0.00008 0.00001 -0.00005 0.00004 -0.00014 -0.00015 -0.00143 -0.00118 0.00242 0.00233 0.00234 0.00165 0.00123 -0.00249 -0.00247 -0.00241 0.00005 0.00003 0.00002 0.00013 0.00011 0.00010 -0.00001 -0.00003 -0.00004 0.00091 0.00097 0.00092 0.00081 0.00088 0.00082 0.00090 0.00096 0.00091 -0.00009 -0.00005 -0.00007 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00013 0.00025 -0.00038 0.00000 -0.00022 -0.00025 0.00006 0.00003 0.00040 0.00038 -0.00006 -0.00007 0.00005 0.00006 0.00005 0.00007 2.81519 2.65599 2.68053 2.81691 2.69170 2.80534 2.89519 2.90931 2.09827 2.69840 2.68167 2.65785 2.64138 2.64153 2.06241 2.67946 2.06592 2.06497 2.08651 2.08811 2.08460 2.08676 2.08931 2.08515 2.08611 2.08707 2.08797 1.83961 1.83769 1.82942 1.92603 1.89315 1.97143 1.90965 1.93031 2.16718 2.00334 2.11247 1.93045 2.20764 2.14508 1.93097 2.23598 2.11623 2.02910 2.15084 2.10324 2.11634 2.06167 2.10516 2.04714 2.12026 2.11579 1.92373 1.92467 1.93107 1.89511 1.89074 1.89768 1.91769 1.92380 1.95251 1.89221 1.88781 1.88837 1.88581 1.89826 1.89797 1.90501 1.90544 1.96957 2.82469 -1.33096 0.78615 -0.08622 3.07668 0.01227 -3.13550 -0.02026 -2.08609 2.04592 -0.01338 3.13459 0.02060 2.08212 -2.04080 1.05656 -3.13442 -1.03430 -1.04102 1.05118 -3.13188 3.08373 -1.10725 0.99287 -1.06839 3.13056 1.02866 0.97294 -1.11130 3.06999 3.11994 1.03570 -1.06620 -3.11507 0.02317 0.00395 -3.14100 3.11791 -0.01814 -0.00311 -3.13916 0.00069 3.13642 -3.13499 0.00074 -3.13752 0.00732 -0.00282 -3.14116 3.13493 -0.00655 0.00031 -3.14116 0.00088 -3.14083 3.13679 -0.00492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.003360 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.439749e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 13 4 5 6 13 7 13 11 12 14 8 9 7 8 10 15 10 16 17 18 19 20 21 22 23 24 25 1.4897 1.4055 1.4184 1.4906 1.4243 1.4846 1.5321 1.5395 1.1104 1.4279 1.4191 1.4065 1.3978 1.3979 1.0914 1.4179 1.0932 1.0927 1.1041 1.105 1.1031 1.1043 1.1056 1.1034 1.1039 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 7 1 1 1 11 11 12 1 1 8 2 2 7 3 3 6 5 5 6 5 5 10 7 7 9 4 4 4 18 18 19 4 4 4 21 21 22 2 2 2 3 3 24 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 13 13 11 12 14 12 14 14 8 9 9 7 8 8 6 10 10 6 15 15 10 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 24 25 24 25 25 119.631 105.4068 105.2956 104.8207 110.3555 108.4713 112.9551 109.4145 110.5929 124.1673 114.7844 121.0369 110.6038 126.4885 122.9066 110.635 128.1138 121.2501 116.257 123.2356 120.5071 121.2577 118.1215 120.62 117.2915 121.4802 121.2283 110.2208 110.2777 110.6421 108.5821 108.3305 108.7283 109.8817 110.2261 111.867 108.4147 108.1617 108.1951 108.0407 108.7667 108.751 109.1471 109.1791 112.8435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 4 4 13 13 6 6 6 13 13 7 7 7 1 1 1 12 12 12 14 14 14 1 1 1 11 11 11 14 14 14 1 1 9 9 1 1 8 8 2 2 8 8 2 2 7 7 3 3 6 6 5 5 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 4 4 4 5 5 6 6 13 13 13 7 7 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 11 12 14 8 9 7 8 3 24 25 6 10 2 24 25 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 15 6 15 10 16 10 16 3 10 3 10 5 15 5 15 9 17 9 17 7 17 7 161.8423 -76.2555 45.0407 -4.9324 176.2891 0.7852 -179.5836 -1.2994 -119.658 117.0888 -0.8609 179.5281 1.3231 119.4385 -116.7913 60.5336 -179.5907 -59.2619 -59.6537 60.222 -179.4492 176.6852 -63.4391 56.8897 -61.2659 179.3125 58.8854 55.6986 -63.723 175.85 178.7075 59.2859 -61.1412 -178.4752 1.3308 0.2304 -179.9635 178.6411 -1.0411 -0.1794 -179.8615 0.0474 179.6894 -179.5995 0.0425 -179.7541 0.4342 -0.1652 -179.977 179.5951 -0.397 0.0209 -179.9712 0.0476 -179.9602 179.7219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:11,12,9,10,8,13,4,5,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:25OOOCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s5s6;s5;s7s9;s4;s4;s2s3;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.913587 0.000000 5.490749 2.374210 0.000000 1.474617 5.307637 6.411964 0.000000 1.367713 3.690745 4.125423 2.461817 0.000000 3.650357 1.384545 2.310182 4.275998 2.357039 0.000000 4.104022 2.299636 1.397777 5.094708 2.744117 1.422497 0.000000 2.461965 2.475958 3.621179 2.905844 1.418435 1.378322 2.457710 0.000000 2.312730 4.131924 3.713132 3.693851 1.407542 2.764401 2.368998 2.482958 0.000000 3.627650 3.608323 2.496017 4.899978 2.446752 2.453017 1.380543 2.900535 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0.00160 -0.07070 -0.03810 -0.16956 -0.15484 -0.12202 1.15364 -0.16523 0.02517 0.21056 0.01065 0.28723 0.33285 -1.15542 -0.69532 0.54238 0.28566 0.33557 -0.26632 0.28658 -0.62474 -0.04248 0.10822 -0.02133 -0.21775 0.51035 -0.22018 -0.33727 -0.01325 0.19794 -0.52335 0.11448 0.22640 0.16937 0.09381 0.04976 0.73336 -0.30144 -0.09325 -0.61278 -0.32962 -0.42693 -0.30961 -0.11683 -0.05339 0.03148 0.17360 0.09902 -0.21665 0.30467 0.04641 -0.79823 -0.24323 -1.67374 1.03417 -0.29992 0.22209 0.12881 -0.37160 0.04678 0.30434 0.10650 -0.12796 0.06014 -0.22127 -0.14758 0.87617 2.18076 -0.34744 0.03932 -0.32429 0.25494 0.60369 0.45735 -0.17585 0.15956 -0.17407 -0.38711 -0.05847 0.24652 0.02850 -0.12320 -0.00130 -0.16473 0.02305 0.00388 -0.00208 0.01465 -0.00475 -0.00783 -0.03047 0.00555 0.04299 0.00784 -0.01631 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13228 0.85936 0.94106 0.90821 1.01096 1.15058 1.29106 0.18662 0.34102 0.45092 1.13234 0.85932 0.94993 0.89700 0.96311 1.16182 1.30932 0.15654 0.37402 0.45491 1.13234 0.85932 0.94930 0.89894 1.06323 1.05733 1.31328 0.28894 0.24264 0.44888 1.17447 0.81407 0.75142 0.52783 0.83923 0.79037 0.91047 0.03173 0.04811 0.07856 1.17440 0.81405 0.77651 0.26880 0.77847 0.94271 0.83748 -0.05878 -0.11745 0.14677 1.17434 0.81389 0.77173 0.30988 0.91427 0.80959 0.85617 -0.05368 0.02530 0.18159 1.17431 0.81399 0.76892 0.30241 0.74463 0.95536 0.88937 0.00021 0.01805 0.19414 1.17418 0.81415 0.73860 0.51172 0.90371 0.92407 0.86031 0.11071 0.18020 0.27434 1.17429 0.81416 0.74463 0.54334 0.91225 0.91171 0.82362 0.07599 0.16318 0.23960 1.17430 0.81415 0.74799 0.51743 0.92229 0.91516 0.81159 0.04034 0.12382 0.23730 1.17421 0.81427 0.72709 0.68999 0.88299 0.91449 0.93125 0.15078 0.19656 0.23131 1.17420 0.81431 0.72711 0.67825 0.93284 0.91448 0.88823 0.23144 0.20201 0.15003 1.17458 0.81397 0.77902 0.60521 0.79291 0.73392 0.98581 0.05801 0.07171 0.19973 0.51788 0.28435 0.51473 0.21947 0.51380 0.22974 0.51398 0.23266 0.50956 0.25964 0.51301 0.28182 0.51133 0.25210 0.50915 0.25557 0.51203 0.27002 0.51372 0.23753 0.51771 0.24733 0.51767 0.24717 -0.8597 -1.5425 0.3303 1.7966 -66.2548 -75.4575 -77.3472 0.0450 -0.7006 -1.1035 6.7650 -2.4377 -4.3274 0.0450 -0.7006 -1.1035 31.1418 13.6014 -20.1080 10.5651 -33.4632 3.4405 8.8555 -1.8196 -15.4880 4.0400 -2854.2549 -603.7745 -239.5687 -67.9863 135.4138 42.0299 20.5265 115.0540 39.1890 -589.7699 -530.9398 -142.7295 12.2790 21.2144 1.5023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:11,12,9,10,8,13,4,5,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:25OOOCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s5s6;s5;s7s9;s4;s4;s2s3;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002540 0.000000 5.609025 2.407586 0.000000 1.489687 5.370039 6.512470 0.000000 1.405495 3.757027 4.204668 2.502985 0.000000 3.725484 1.418437 2.327832 4.340924 2.399753 0.000000 4.195762 2.322553 1.424312 5.170957 2.795383 1.406480 0.000000 2.503736 2.514715 3.660517 2.948068 1.427940 1.397782 2.463345 0.000000 2.379397 4.183898 3.773043 3.762576 1.419107 2.778252 2.404614 2.478398 0.000000 3.704019 3.644915 2.537807 4.970755 2.472365 2.443786 1.397862 2.891108 1.417929 0.000000 2.394569 6.824039 7.849916 1.532057 3.709856 5.755532 6.471159 4.382277 4.743923 6.075905 0.000000 2.486925 5.527036 6.813746 1.539525 3.183847 4.653314 5.558578 3.361466 4.403223 5.486572 2.560687 0.000000 6.025440 1.490609 1.484561 6.626585 4.661848 2.314586 2.312613 3.682015 4.659345 3.685849 8.051710 6.813712 0.000000 2.121370 4.877420 6.287864 1.110365 2.686375 4.028278 5.039380 2.673349 4.050020 5.080564 2.170491 2.192157 6.214593 0.000000 2.826633 2.802470 4.492162 2.681550 2.222254 2.166505 3.446060 1.091380 3.483841 3.982018 4.143648 2.955257 4.199582 2.142502 0.000000 2.542864 5.276986 4.703465 4.030015 2.161374 3.870936 3.406998 3.452280 1.093237 2.187415 4.708667 4.734212 5.701734 4.515671 4.372368 0.000000 4.572531 4.500127 2.853872 5.927503 3.466220 3.440246 2.177940 3.983841 2.193443 1.092738 6.927883 6.448122 4.233681 6.102079 5.074685 2.541301 0.000000 2.635401 7.426764 8.236375 2.176165 4.033787 6.263165 6.825479 4.927805 4.858144 6.253588 1.104140 2.814210 8.577296 3.089927 4.836914 4.616292 7.007088 0.000000 3.377204 7.373476 8.641048 2.177520 4.604522 6.443536 7.302902 5.050323 5.747386 7.036123 1.104980 2.819912 8.693899 2.533257 4.594912 5.783956 7.935010 1.793788 0.000000 2.630424 6.998225 7.890639 2.180757 3.858514 5.901297 6.522338 4.601629 4.752708 6.062544 1.103134 3.515583 8.156956 2.495100 4.466835 4.650965 6.857827 1.789457 1.794616 0.000000 2.748674 6.277644 7.292661 2.178502 3.590867 5.296684 6.005487 4.070705 4.570751 5.727697 2.780371 1.104274 7.455910 3.103681 3.877041 4.689954 6.581541 2.580420 3.126852 3.794149 0.000000 3.446445 6.107927 7.647865 2.183914 4.163945 5.412907 6.453075 4.133382 5.451140 6.500214 2.849103 1.105622 7.482186 2.530204 3.482003 5.806262 7.492321 3.221573 2.661184 3.849876 1.792532 0.000000 2.759629 4.683509 6.032901 2.202981 2.943710 3.923488 4.880184 2.795732 4.134767 4.997290 3.523205 1.103435 5.947947 2.565555 2.407694 4.663198 5.984850 3.808428 3.847684 4.362196 1.787903 1.789373 0.000000 6.702343 2.121145 2.120742 7.247258 5.357496 3.052343 3.053228 4.356372 5.357022 4.366311 8.726096 7.219618 1.103897 6.894226 4.794732 6.381393 4.839338 9.202091 9.332549 8.937882 7.812893 7.853021 6.256334 0.000000 6.667500 2.121360 2.121567 7.234766 5.332035 3.034078 3.034786 4.335356 5.331925 4.344552 8.600638 7.567998 1.104454 6.699585 4.775884 6.354103 4.819774 9.208599 9.217440 8.596748 8.281906 8.186364 6.764119 1.839846 0.000000 1.9576877 0.4098787 0.3574938 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4855 LenP2D= 16666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.80D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.888730737813 -612.950035158528 -0.061304420715 -613.082056082517 -0.132020923990 -613.089986312208 -0.007930229691 -613.112761706869 -0.022775394661 -613.113554670894 -0.000792964026 -613.113592141191 -0.000037470297 -613.113603504584 -0.000011363393 -613.113605272520 -0.000001767936 -613.113593058211 0.000012214309 -613.113593251793 -0.000000193582 -613.113593257232 -0.000000005439 -613.113593354644 -0.000000097412 -613.113593359267 -0.000000004623 -613.113593359433 -0.000000000166 -613.113593359470 -0.000000000036 -613.113593359464 0.000000000005 -613.113593359 17 6.108236033985e+02 -3.007649806254e+03 9.959450734244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38239223e-01 -6.06885190e-01 1.29935109e-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 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 -0.016986805 0.004804752 0.003193608 0.002517338 -0.018658643 0.006027687 0.013737994 0.007986877 -0.004694952 -0.002176929 0.009378480 0.000122639 0.007101354 0.004547512 -0.003140067 0.006389612 0.020307237 -0.007539963 -0.010281873 -0.012001424 0.005688437 -0.005659179 0.002263376 -0.000013484 0.001670161 0.003891843 -0.001817938 0.001419791 0.006230127 -0.002332306 -0.006780232 -0.000833510 0.005871392 0.000539506 -0.007236630 -0.006178578 0.004795057 -0.003365325 0.000578922 -0.004427622 -0.000757196 -0.000049418 -0.001337679 -0.005178807 0.001534185 -0.003213218 0.001439855 0.000036401 0.002251612 0.002709770 -0.001221313 0.000833045 -0.000126565 -0.004823105 -0.004458234 -0.005091011 0.002080945 0.002210422 0.000694611 0.003548218 -0.002392916 0.004525235 -0.000370604 -0.003878925 -0.005039561 0.002687194 0.004090544 -0.002442911 -0.000237701 0.007072797 -0.003870527 0.000961437 0.006964377 -0.004177564 0.000088366 0.020307237 0.005958199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.095736743201 -612.911853868112 0.183882875089 -613.119538546455 -0.207684678343 -613.120435183050 -0.000896636595 -613.120808620583 -0.000373437532 -613.120887976423 -0.000079355840 -613.120892425156 -0.000004448733 -613.120901042607 -0.000008617452 -613.120901146652 -0.000000104045 -613.120901297177 -0.000000150525 -613.120901333761 -0.000000036584 -613.120901351841 -0.000000018080 -613.120901352243 -0.000000000402 -613.120901352281 -0.000000000039 -613.120901352289 -0.000000000008 -613.120901352 15 6.102173387600e+02 -2.985922885553e+03 9.854737437149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -18.808170 -18.804215 -18.782451 -10.014639 -9.968878 -9.964513 -9.963334 -9.960337 -9.913592 -9.912779 -9.901324 -9.891916 -9.890133 -1.022597 -0.957588 -0.939594 -0.783243 -0.723365 -0.687333 -0.678291 -0.628061 -0.613536 -0.571107 -0.557238 -0.528209 -0.479887 -0.463884 -0.461105 -0.457108 -0.416991 -0.412224 -0.401978 -0.388186 -0.377938 -0.359414 -0.354799 -0.347829 -0.341063 -0.326074 -0.321414 -0.313506 -0.310472 -0.309007 -0.297697 -0.274206 -0.238911 -0.212277 -0.167120 -0.035386 -0.015441 0.027766 0.054160 0.057641 0.073749 0.086608 0.100943 0.103518 0.108096 0.118837 0.129648 0.140393 0.149275 0.159243 0.165435 0.171283 0.180402 0.183956 0.189669 0.191784 0.202236 0.213860 0.231392 0.237303 0.241838 0.246762 0.262429 0.267588 0.277170 0.288398 0.299149 0.299950 0.315043 0.323617 0.332010 0.349745 0.356362 0.362969 0.375290 0.376493 0.387682 0.395362 0.402098 0.407440 0.416592 0.428584 0.436216 0.447640 0.471880 0.497787 0.502909 0.520762 0.543081 0.568724 0.611907 0.629695 0.648310 0.696651 0.727771 0.752980 0.757540 0.798515 0.821326 0.831864 0.839908 0.845897 0.873027 0.929047 0.935914 0.946573 0.958361 0.967064 0.996487 1.016821 1.046021 1.056665 1.074673 1.089804 1.110162 1.119357 1.139918 1.151440 1.167449 1.206431 1.220549 1.266646 1.272441 1.328465 1.440485 1.722027 1.753718 1.845399 22.259065 22.456722 22.485831 22.522880 22.568294 22.619984 22.625911 22.635842 22.701589 22.772891 41.524075 41.545611 41.592587 29.116504 29.116573 29.116062 15.959841 15.953877 15.957697 15.960952 15.954029 15.955481 15.954121 15.955192 15.956205 15.956039 2.307261 2.506508 2.813728 1.604271 1.555866 1.688541 1.768170 1.375098 1.816885 1.650704 1.806031 1.569986 1.587802 1.526285 1.456318 1.184925 1.692810 1.223934 1.277771 1.432180 1.318805 1.342172 1.330463 1.110424 1.336408 1.429357 1.429994 2.497935 1.932523 1.691297 1.421880 2.047587 1.768166 1.679197 2.014812 1.541744 1.832494 2.161063 2.399069 2.087296 2.123480 1.183157 1.431325 1.214033 1.402304 1.585983 1.183448 1.514312 1.008651 1.417940 1.582972 1.453809 1.663754 1.293748 1.481956 1.666157 1.130660 1.369516 1.385880 1.038762 1.973505 1.681529 1.438575 2.045313 1.650962 1.700639 1.475683 1.346686 1.519698 1.188633 1.430625 1.446886 1.559240 1.480150 1.946337 2.345807 1.915779 1.857405 1.668396 2.178649 2.142193 2.393500 2.331277 1.670711 2.230607 1.799890 1.862010 1.627725 2.011760 2.263137 3.615022 2.223881 2.551246 2.088342 2.360858 2.394476 2.644092 2.736337 2.585287 2.825367 2.810951 2.858589 2.673667 2.863134 2.867289 2.861757 2.966077 2.839934 2.838920 2.834714 2.996175 2.619957 2.573933 2.685029 2.791715 2.654945 2.900044 2.798471 2.752620 2.649317 2.825544 2.734130 2.769319 2.760245 2.938547 5.303362 5.517028 5.466984 57.407252 57.393469 57.413169 57.403999 57.405723 57.385516 57.389269 57.393042 57.399627 57.384602 105.845626 105.838938 105.839874 6.102173387599D+02 PT1672.800S 2017-10-14T19:35:34.000+02:00 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 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 -0.272063 -0.258295 -0.254199 0.033736 0.437042 0.196923 0.138619 -0.491990 -0.402751 -0.304378 -0.712940 -0.712889 -0.214858 0.197777 0.265797 0.256460 0.253361 0.230802 0.205170 0.236572 0.235276 0.217957 0.248753 0.234957 0.235161 0.00000 -9.96451 -9.96333 -9.96034 -9.91359 -9.91278 -9.90132 -9.89192 -9.89013 -1.02260 -0.95759 -0.93959 -0.78324 -0.72336 -0.68733 -0.67829 -0.62806 -0.61354 -0.57111 -0.55724 -0.52821 -0.47989 -0.46388 -0.46110 -0.45711 -0.41699 -0.41222 -0.40198 -0.38819 -0.37794 -0.35941 -0.35480 -0.34783 -0.34106 -0.32607 -0.32141 -0.31351 -0.31047 -0.30901 -0.29770 -0.27421 -0.23891 -0.21228 -0.16712 -0.03539 -0.01544 0.02777 0.05416 0.05764 0.07375 0.08661 0.10094 0.10352 0.10810 0.11884 0.12965 0.14039 0.14928 0.15924 0.16543 0.17128 0.18040 0.18396 0.18967 0.19178 0.20224 0.21386 0.23139 0.23730 0.24184 0.24676 0.26243 0.26759 0.27717 0.28840 0.29915 0.29995 0.31504 0.32362 0.33201 0.34974 0.35636 0.36297 0.37529 0.37649 0.38768 0.39536 0.40210 0.40744 0.41659 0.42858 0.43622 0.44764 0.47188 0.49779 0.50291 0.52076 0.54308 0.56872 0.61191 0.62969 0.64831 0.69665 0.72777 0.75298 0.75754 0.79852 0.82133 0.83186 0.83991 0.84590 0.87303 0.92905 0.93591 0.94657 0.95836 0.96706 0.99649 1.01682 1.04602 1.05667 1.07467 1.08980 1.11016 1.11936 1.13992 1.15144 1.16745 1.20643 1.22055 1.26665 1.27244 1.32846 1.44048 1.72203 1.75372 1.84540 22.25906 22.45672 22.48583 22.52288 22.56829 22.61998 22.62591 22.63584 22.70159 22.77289 41.52408 41.54561 41.59259 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 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 -18.80817 -18.80421 -18.78245 -10.01464 -9.96888 -9.96451 -9.96333 -9.96034 -9.91359 -9.91278 -9.90132 -9.89192 -9.89013 -1.02260 -0.95759 -0.93959 -0.78324 -0.72336 -0.68733 -0.67829 -0.62806 -0.61354 -0.57111 -0.55724 -0.52821 -0.47989 -0.46388 -0.46110 -0.45711 -0.41699 -0.41222 -0.40198 -0.38819 -0.37794 -0.35941 -0.35480 -0.34783 -0.34106 -0.32607 -0.32141 -0.31351 -0.31047 -0.30901 -0.29770 -0.27421 -0.23891 -0.21228 -0.16712 -0.03539 -0.01544 0.02777 0.05416 0.05764 0.07375 0.08661 0.10094 0.10352 0.10810 0.11884 0.12965 0.14039 0.14928 0.15924 0.16543 0.17128 0.18040 0.18396 0.18967 0.19178 0.20224 0.21386 0.23139 0.23730 0.24184 0.24676 0.26243 0.26759 0.27717 0.28840 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13234 0.85934 0.94320 0.91817 0.99172 1.14335 1.29078 0.20746 0.34503 0.45574 1.13241 0.85926 0.95359 0.90930 0.95107 1.14102 1.31300 0.17215 0.37758 0.46522 1.13241 0.85926 0.95310 0.91003 1.05237 1.04200 1.31139 0.30109 0.25148 0.45660 1.17450 0.81409 0.74931 0.53395 0.84055 0.77949 0.90506 0.03100 0.05593 0.08696 1.17445 0.81408 0.77416 0.29770 0.76413 0.93486 0.83081 -0.05063 -0.11243 0.15690 1.17438 0.81390 0.76998 0.33352 0.91056 0.79751 0.85304 -0.05203 0.01499 0.18559 1.17434 0.81400 0.76767 0.32013 0.73949 0.95259 0.88157 0.00234 -0.00153 0.19444 1.17423 0.81416 0.73915 0.52834 0.89391 0.92087 0.85035 0.10417 0.17016 0.27674 1.17432 0.81417 0.74516 0.55385 0.90475 0.91121 0.81528 0.06863 0.15862 0.24205 1.17433 0.81417 0.74814 0.53001 0.91361 0.91010 0.80677 0.04435 0.11868 0.24079 1.17423 0.81430 0.72595 0.69633 0.87425 0.91496 0.92673 0.14494 0.19340 0.22833 1.17423 0.81433 0.72615 0.68659 0.92906 0.90198 0.88609 0.23279 0.18853 0.15363 1.17462 0.81400 0.77718 0.61697 0.78299 0.72576 0.98199 0.06060 0.07096 0.19410 0.51843 0.28621 0.51098 0.22731 0.51130 0.23587 0.51122 0.23876 0.50817 0.26643 0.50847 0.28805 0.50912 0.25568 0.50787 0.26364 0.50823 0.27966 0.51107 0.24139 0.51496 0.25084 0.51490 0.25158 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 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 -0.287117 -0.274606 -0.269744 0.029172 0.415966 0.198565 0.154950 -0.472068 -0.388031 -0.300966 -0.693430 -0.693392 -0.199155 0.195363 0.261707 0.252831 0.250017 0.225398 0.203480 0.235204 0.228488 0.212101 0.247541 0.234200 0.233526 0.00000 -3.40725668e-01 -6.02350811e-01 1.61719208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8660 -1.5310 0.4110 1.8064 -65.9445 -75.3533 -77.7616 0.1833 -0.9322 -1.3168 7.0753 -2.3335 -4.7418 0.1833 -0.9322 -1.3168 29.2622 11.3032 -17.7197 12.2439 -38.2718 5.6091 7.7426 -2.8556 -14.6030 3.7999 -2940.6294 -623.6995 -236.5659 -75.3497 138.0723 46.1667 19.0895 117.9367 39.2736 -605.7064 -546.7757 -146.8645 7.3633 21.2601 2.0328 0 -613.1209014 6.625E-9 3.07E-5 5.2603262,-1.7349141,-3.5254121,0.1362803,-0.6930319,-0.9790359 C01 [X(C10H12O3)] -0.3407257 -0.6023508 0.1617192 @ 0.000004387 0.000006017 -0.000001442 -0.000054644 0.000051710 -0.000123560 -0.000108253 -0.000029981 -0.000108274 -0.000005951 -0.000012793 -0.000003698 -0.000004675 -0.000010776 0.000004210 0.000031995 0.000019468 0.000034851 0.000009307 -0.000006957 0.000064178 -0.000003845 -0.000014585 0.000001709 -0.000019827 0.000006844 -0.000001763 0.000036325 0.000007521 -0.000001266 -0.000001695 -0.000000354 0.000002364 0.000002369 -0.000001902 -0.000004372 0.000056885 -0.000003011 0.000098769 0.000000542 0.000002258 -0.000004656 0.000004189 0.000002422 -0.000000429 0.000009668 0.000000553 0.000002302 -0.000000049 -0.000002262 0.000008245 0.000005842 -0.000002327 0.000001110 -0.000003903 0.000000498 -0.000004003 -0.000003265 -0.000004544 -0.000001243 0.000001857 0.000000228 -0.000000789 -0.000000392 0.000004069 -0.000003514 -0.000003424 0.000004359 0.000001115 0.000030838 0.000001549 0.000032510 0.000015719 -0.000018005 0.000007644 168.10519999999997 AuxInfo=1/0/N:11,12,9,10,8,13,4,5,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:25OOOCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s5s6;s5;s7s9;s4;s4;s2s3;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000183888 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:11,12,9,10,8,13,4,5,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:25OOOCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s5s6;s5;s7s9;s4;s4;s2s3;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9115.inp" -scrdir="/scratch/" chk=000183888-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183888 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 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 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 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 (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| 0.000163 0.000046 0.052527 0.014921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.695634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.1108843240 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:11,12,9,10,8,13,4,5,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:25OOOCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s5s6;s5;s7s9;s4;s4;s2s3;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002541 0.000000 5.609025 2.407586 0.000000 1.489686 5.370040 6.512470 0.000000 1.405494 3.757028 4.204669 2.502984 0.000000 3.725484 1.418438 2.327832 4.340924 2.399754 0.000000 4.195762 2.322553 1.424312 5.170958 2.795383 1.406479 0.000000 2.503736 2.514716 3.660517 2.948069 1.427940 1.397782 2.463345 0.000000 2.379397 4.183899 3.773043 3.762577 1.419108 2.778252 2.404614 2.478399 0.000000 3.704018 3.644915 2.537807 4.970755 2.472365 2.443785 1.397862 2.891108 1.417928 0.000000 2.394569 6.824039 7.849916 1.532057 3.709856 5.755533 6.471160 4.382277 4.743923 6.075905 0.000000 2.486926 5.527036 6.813746 1.539525 3.183848 4.653314 5.558579 3.361467 4.403224 5.486572 2.560687 0.000000 6.025441 1.490609 1.484561 6.626586 4.661849 2.314587 2.312614 3.682015 4.659346 3.685850 8.051711 6.813713 0.000000 2.121370 4.877420 6.287864 1.110365 2.686374 4.028278 5.039380 2.673349 4.050020 5.080563 2.170491 2.192156 6.214594 0.000000 2.826633 2.802471 4.492162 2.681550 2.222255 2.166505 3.446061 1.091380 3.483842 3.982018 4.143648 2.955257 4.199583 2.142502 0.000000 2.542864 5.276987 4.703465 4.030015 2.161374 3.870936 3.406998 3.452280 1.093237 2.187415 4.708667 4.734213 5.701735 4.515671 4.372368 0.000000 4.572530 4.500127 2.853872 5.927503 3.466220 3.440246 2.177940 3.983841 2.193442 1.092738 6.927883 6.448122 4.233681 6.102079 5.074685 2.541301 0.000000 2.635401 7.426765 8.236374 2.176164 4.033787 6.263165 6.825479 4.927805 4.858144 6.253587 1.104139 2.814210 8.577296 3.089926 4.836914 4.616292 7.007087 0.000000 3.377204 7.373476 8.641047 2.177520 4.604521 6.443536 7.302902 5.050323 5.747386 7.036122 1.104980 2.819912 8.693899 2.533257 4.594912 5.783956 7.935010 1.793788 0.000000 2.630423 6.998225 7.890638 2.180756 3.858514 5.901297 6.522338 4.601628 4.752708 6.062544 1.103135 3.515582 8.156956 2.495099 4.466834 4.650965 6.857827 1.789457 1.794615 0.000000 2.748674 6.277644 7.292661 2.178501 3.590867 5.296684 6.005487 4.070705 4.570752 5.727697 2.780370 1.104274 7.455911 3.103681 3.877041 4.689954 6.581541 2.580420 3.126852 3.794148 0.000000 3.446445 6.107927 7.647865 2.183914 4.163945 5.412907 6.453075 4.133382 5.451141 6.500214 2.849103 1.105621 7.482186 2.530203 3.482003 5.806262 7.492320 3.221573 2.661184 3.849875 1.792533 0.000000 2.759629 4.683510 6.032901 2.202981 2.943710 3.923489 4.880185 2.795733 4.134768 4.997290 3.523205 1.103435 5.947948 2.565554 2.407694 4.663198 5.984851 3.808428 3.847684 4.362196 1.787903 1.789372 0.000000 6.702342 2.121144 2.120742 7.247258 5.357496 3.052342 3.053228 4.356372 5.357022 4.366311 8.726095 7.219618 1.103897 6.894226 4.794732 6.381393 4.839338 9.202091 9.332548 8.937881 7.812893 7.853020 6.256334 0.000000 6.667500 2.121360 2.121567 7.234767 5.332036 3.034078 3.034786 4.335356 5.331925 4.344552 8.600638 7.567999 1.104454 6.699585 4.775885 6.354104 4.819774 9.208599 9.217440 8.596748 8.281907 8.186364 6.764119 1.839847 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:11,12,9,10,8,13,4,5,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:25OOOCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s5s6;s5;s7s9;s4;s4;s2s3;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9576876 0.4098787 0.3574937 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= 5253 NPrTT= 26874 LenC2= 4855 LenP2D= 16666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.80D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.911976785062 -612.969355028382 -0.057378243321 -613.095380949328 -0.126025920945 -613.102837250371 -0.007456301043 -613.120099197210 -0.017261946839 -613.120983891743 -0.000884694533 -613.121025611559 -0.000041719816 -613.121033350547 -0.000007738988 -613.121034789037 -0.000001438490 -613.120908488276 0.000126300761 -613.120908741375 -0.000000253099 -613.120908720453 0.000000020922 -613.120908829290 -0.000000108837 -613.120908835128 -0.000000005838 -613.120908835339 -0.000000000211 -613.120908835354 -0.000000000015 -613.120908835368 -0.000000000013 -613.120908835 17 6.102172515648e+02 -2.985922603262e+03 9.854735585374e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 3.06D+02 9.85D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.34D+02 2.45D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 7.21D-01 1.05D-01. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 4.74D-04 2.09D-03. 49 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 8.01D-08 2.46D-05. 7 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 4.25D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 5.69D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.740 4.684 115.267 -1.266 4.330 69.875 290.652 15.909 237.419 -3.188 18.613 105.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT893.100S 2017-10-14T19:39:24.000+02:00 -18.80819 -18.80422 -18.78246 -10.01465 -9.96888 -9.96451 -9.96333 -9.96034 -9.91359 -9.91278 -9.90132 -9.89191 -9.89013 -1.02260 -0.95759 -0.93960 -0.78324 -0.72336 -0.68733 -0.67829 -0.62806 -0.61354 -0.57111 -0.55724 -0.52821 -0.47989 -0.46389 -0.46111 -0.45712 -0.41699 -0.41222 -0.40198 -0.38819 -0.37794 -0.35942 -0.35480 -0.34783 -0.34106 -0.32607 -0.32141 -0.31351 -0.31048 -0.30901 -0.29770 -0.27421 -0.23891 -0.21228 -0.16712 -0.03539 -0.01544 0.02776 0.05413 0.05764 0.07375 0.08660 0.10093 0.10351 0.10809 0.11884 0.12965 0.14040 0.14926 0.15924 0.16543 0.17128 0.18040 0.18395 0.18967 0.19178 0.20223 0.21386 0.23139 0.23715 0.24184 0.24673 0.26241 0.26758 0.27716 0.28839 0.29914 0.29994 0.31501 0.32361 0.33201 0.34974 0.35636 0.36297 0.37524 0.37651 0.38767 0.39540 0.40215 0.40745 0.41660 0.42858 0.43625 0.44763 0.47189 0.49779 0.50291 0.52084 0.54308 0.56876 0.61191 0.62976 0.64832 0.69669 0.72778 0.75298 0.75752 0.79849 0.82133 0.83187 0.83991 0.84588 0.87303 0.92903 0.93591 0.94657 0.95836 0.96707 0.99648 1.01682 1.04607 1.05667 1.07464 1.08980 1.11017 1.11936 1.13987 1.15143 1.16744 1.20644 1.22053 1.26664 1.27245 1.32845 1.44053 1.72204 1.75375 1.84543 22.25906 22.45672 22.48584 22.52288 22.56829 22.61999 22.62592 22.63584 22.70159 22.77289 41.52406 41.54560 41.59258 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 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 -0.287087 -0.274541 -0.269687 0.029029 0.415833 0.198616 0.155058 -0.472015 -0.388045 -0.301060 -0.693422 -0.693346 -0.199410 0.195407 0.261747 0.252835 0.250031 0.225403 0.203473 0.235204 0.228490 0.212094 0.247538 0.234275 0.233581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.287087 -0.274541 -0.269687 0.224436 0.415833 0.198616 0.155058 -0.210268 -0.135210 -0.051030 -0.029342 -0.005224 0.268446 0.00000 3.36232170e-01 -6.25234652e-01 -3.21175842e-02 1.70740359e+02 4.68413723e+00 1.15267042e+02 -1.26565781e+00 4.32983272e+00 6.98753828e+01 -78.6001 -10.6612 -5.9998 -0.0009 -0.0007 -0.0003 3.4619 46.2299 73.5216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -78.5978 46.1777 73.4984 121.3097 155.4295 178.8497 223.1044 225.5594 275.3959 306.6495 325.7497 384.1335 421.8200 424.2656 471.6404 533.0345 589.0677 597.1437 675.8554 703.0946 726.4009 779.8818 803.5171 818.4246 833.6716 845.6898 893.6820 922.7514 925.0386 937.7654 944.9378 980.9935 1048.3825 1065.4854 1106.9078 1119.2020 1124.7976 1147.6778 1161.8757 1183.8877 1257.8386 1272.9382 1319.5911 1342.1034 1364.9870 1379.1386 1383.0321 1396.6367 1441.9435 1455.1610 1466.7988 1468.3882 1471.0090 1487.8586 1488.5479 1607.4435 1636.8832 2969.0318 2987.4069 2993.7837 3005.8061 3081.6726 3083.4896 3092.4427 3095.1139 3102.6293 3166.4926 3186.2857 3191.1481 2.3838 4.1890 2.9231 3.4921 7.0639 1.0330 5.5525 1.1308 3.4252 3.9310 6.3853 3.3025 2.9720 3.1892 3.3550 5.3621 5.6625 4.1693 9.2377 3.9093 5.6053 6.6131 1.3905 3.8367 1.5861 7.7130 3.1102 1.3190 1.2739 1.7684 2.1476 4.9894 3.4798 1.4593 1.7410 1.0364 1.3286 2.1001 2.1547 2.1043 1.6269 3.4973 1.3000 1.4143 1.3215 1.2595 3.8756 1.2884 4.6482 1.0526 1.2397 1.0807 1.7236 1.1869 1.0900 7.9244 8.9254 1.0844 1.0357 1.0360 1.0534 1.1188 1.0992 1.1002 1.0997 1.1003 1.0885 1.0967 1.0924 0.0087 0.0053 0.0093 0.0303 0.1005 0.0195 0.1628 0.0339 0.1531 0.2178 0.3992 0.2871 0.3116 0.3382 0.4397 0.8976 1.1577 0.8759 2.4861 1.1386 1.7426 2.3698 0.5289 1.5141 0.6495 3.2501 1.4635 0.6617 0.6423 0.9163 1.1298 2.8290 2.2535 0.9761 1.2568 0.7649 0.9904 1.6298 1.7138 1.7377 1.5166 3.3388 1.3338 1.5009 1.4507 1.4114 4.3677 1.4807 5.6942 1.3133 1.5715 1.3729 2.1974 1.5480 1.4230 12.0639 14.0901 5.6319 5.4460 5.4706 5.6074 6.2600 6.1576 6.1989 6.2069 6.2408 6.4304 6.5601 6.5543 13.5481 1.9652 0.2133 1.0516 0.4590 0.1088 0.1819 0.0334 1.9807 0.9793 2.4793 4.5663 4.2331 2.3848 2.4887 0.3480 4.4986 6.1358 0.1271 1.5420 4.1903 19.8379 36.0551 35.8767 49.4933 16.3704 7.8164 0.1964 3.5223 17.2576 20.6862 188.7704 18.5007 4.3645 71.5644 0.0766 40.0594 55.1027 204.8512 116.0376 28.9916 55.7924 27.5958 13.6614 0.5007 30.8303 6.5946 24.9184 13.1838 5.4700 73.3401 13.8768 242.0943 23.6790 16.3035 35.5203 30.4854 31.4268 16.3909 26.6485 131.0306 37.2205 14.8009 28.3923 37.8210 35.5549 4.1763 5.1570 1.7907 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 0.00 0.00 -0.03 0.00 -0.02 0.14 0.01 -0.02 0.16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 0.04 -0.24 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.00 0.03 0.00 0.00 0.02 0.02 0.00 0.02 0.01 -0.36 -0.12 -0.54 0.35 0.29 -0.49 0.00 -0.01 0.21 0.00 -0.01 0.11 -0.02 0.03 -0.17 -0.01 0.01 -0.02 -0.01 0.00 0.13 0.00 0.00 0.09 -0.01 0.02 -0.07 0.00 -0.01 0.19 -0.02 0.02 -0.01 -0.02 0.03 -0.11 -0.07 0.08 -0.13 0.16 -0.14 -0.12 -0.01 0.01 -0.06 -0.10 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