Gaussian 09 GINC-KIMIK2075 CBGUSER 000227852 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:8,9,12,5,6,11,10,4,7,2,3,1/E:(1,2)(4,5)/CRV:9.3,10.1/rA:30OO1OCCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s1;s3s10;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27978.inp" -scrdir="/scratch/" chk=000227852.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 000227852 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 7 10 7 11 12 5 6 7 13 8 14 15 9 16 17 18 19 20 21 22 23 11 24 25 26 27 28 29 30 1.3831 1.4578 1.2061 1.4487 1.4379 1.5401 1.5407 1.5181 1.1212 1.5249 1.1082 1.1104 1.525 1.1104 1.1082 1.0974 1.0965 1.0963 1.0982 1.0965 1.096 1.5264 1.1011 1.1127 1.1024 1.1058 1.0936 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 11 5 5 5 6 6 7 4 4 4 8 8 14 4 4 4 9 9 16 1 1 2 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 11 11 24 3 3 3 10 10 26 3 3 3 28 28 29 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 12 6 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 2 4 4 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 118.416 113.5768 111.5332 108.9904 109.3199 108.69 109.2847 108.9825 112.1625 109.1515 109.7445 109.7459 109.939 105.9013 112.1685 109.7487 109.1182 109.9207 109.7779 105.9108 121.6315 108.0342 130.3318 111.7911 111.0606 111.9364 107.0962 107.2682 107.4294 111.7561 111.0512 111.92 107.0656 107.3095 107.4836 105.7027 104.8316 110.5611 113.6746 111.5032 110.2523 103.3837 109.1482 109.9179 112.8385 111.4484 109.8943 110.7694 110.7279 102.4185 111.3438 110.6591 110.5983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 12 12 12 11 11 11 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 6 6 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 4 11 24 25 10 26 27 28 29 30 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 26 27 3 26 27 3 26 27 3.2878 -177.2242 128.916 -110.6908 8.1106 177.5363 -62.1355 58.4583 62.0397 -61.9965 -179.9337 -172.0231 -50.1773 65.4682 67.9695 -170.1847 -54.5392 -51.0548 70.791 -173.5635 173.0903 -64.4174 51.2231 -66.7256 55.7668 171.4072 52.1014 174.5938 -69.7658 -120.6957 58.7324 117.5556 -63.0162 -1.4611 177.967 -61.5923 178.8558 58.7824 176.9021 57.3501 -62.7233 60.8061 -58.7459 -178.8193 61.2771 -179.2394 -59.1146 -61.1177 58.3657 178.4906 -177.2332 -57.7497 62.3751 -127.4531 114.7682 -9.4373 118.1156 0.337 -123.8685 -7.2627 -125.0414 110.7531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5489 LenP2D= 18300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.41D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00248 0.00284 0.00321 0.00366 0.00368 0.00469 0.00886 0.01039 0.02747 0.03422 0.03485 0.04130 0.04476 0.04744 0.04802 0.04942 0.05291 0.05458 0.05499 0.05572 0.05603 0.05634 0.05794 0.05892 0.06152 0.08478 0.08537 0.09895 0.10191 0.10539 0.11376 0.12293 0.12344 0.13276 0.13535 0.15360 0.15925 0.15941 0.15997 0.16024 0.16106 0.16125 0.16185 0.16304 0.16771 0.17911 0.20541 0.21393 0.22904 0.23458 0.24686 0.25264 0.26600 0.27177 0.28736 0.29225 0.29924 0.30179 0.31044 0.31671 0.32386 0.32566 0.32600 0.32720 0.32799 0.32814 0.33372 0.33600 0.33785 0.33934 0.34008 0.34040 0.34074 0.34137 0.34199 0.34261 0.34395 0.35482 0.36163 0.38497 0.40975 0.45152 0.89505 RFO step: Lambda=-3.41463278D-08. 1 2 0.00091516 0.00000044 0.00000027 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.65458 2.81118 2.36576 2.76398 2.76192 2.93334 2.94892 2.88011 2.09080 2.91689 2.09354 2.09210 2.91738 2.09295 2.09420 2.08919 2.08862 2.09050 2.08860 2.08946 2.09125 2.87604 2.08707 2.08616 2.10624 2.10170 2.10007 2.09947 2.08060 2.04950 1.96075 1.94039 1.92409 1.91751 1.89845 1.90045 1.88178 1.98595 1.88219 1.89316 1.91460 1.91533 1.86874 1.99098 1.88986 1.87564 1.92095 1.91557 1.86624 2.15098 1.93938 2.19269 1.94028 1.93515 1.94270 1.87628 1.88383 1.88296 1.95084 1.92910 1.93615 1.88599 1.87659 1.88266 1.89506 1.86422 1.90663 1.93071 1.94367 1.92149 1.88461 1.92815 1.93184 1.90464 1.92232 1.89229 1.94652 1.94658 1.85357 1.89929 1.90767 1.90939 0.10915 -3.01589 2.19235 -2.00829 0.06955 3.07356 -1.12800 0.96815 1.07664 -1.05095 -3.12980 -3.06811 -0.94008 1.07814 1.10828 -3.04688 -1.02866 -0.96318 1.16485 -3.10012 3.05438 -1.08365 0.92656 -1.10697 1.03819 3.04840 0.93943 3.08459 -1.18839 -2.27018 0.88845 1.88126 -1.24330 -0.17699 2.98163 -1.09434 3.10266 1.00644 3.07885 0.99266 -1.10355 1.03034 -1.05584 3.13113 1.05741 -3.12439 -1.03687 -1.07072 1.03066 3.11818 -3.12009 -1.01870 1.06882 -1.29371 2.89300 0.81764 2.94911 0.85263 -1.22273 0.80626 -1.29022 2.91760 -0.00006 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 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 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00006 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00010 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00008 0.00004 0.00008 0.00002 -0.00001 -0.00003 0.00003 0.00003 -0.00006 0.00004 0.00002 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00004 -0.00004 0.00007 -0.00011 0.00001 0.00004 -0.00001 0.00000 0.00006 0.00001 0.00000 -0.00004 0.00006 -0.00002 0.00000 -0.00003 -0.00013 0.00111 0.00115 0.00119 -0.00007 -0.00014 -0.00003 -0.00026 -0.00034 -0.00031 0.00038 0.00038 0.00034 0.00039 0.00039 0.00035 0.00039 0.00039 0.00035 -0.00030 -0.00031 -0.00028 -0.00031 -0.00031 -0.00029 -0.00031 -0.00032 -0.00029 0.00049 0.00038 0.00046 0.00035 0.00047 0.00037 0.00010 0.00007 0.00005 0.00010 0.00007 0.00005 0.00013 0.00010 0.00008 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00034 0.00040 0.00033 0.00034 0.00040 0.00032 0.00026 0.00032 0.00024 -0.00009 -0.00001 0.00002 0.00007 0.00004 -0.00008 0.00011 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00013 0.00000 -0.00003 0.00006 0.00005 0.00000 -0.00010 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 -0.00006 -0.00011 0.00010 0.00000 -0.00002 -0.00009 0.00005 0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00004 0.00008 -0.00003 -0.00004 0.00007 -0.00011 -0.00005 0.00001 -0.00002 0.00008 0.00009 -0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00019 0.00009 0.00006 0.00005 0.00006 0.00000 0.00001 -0.00002 -0.00039 -0.00041 -0.00042 0.00040 0.00039 0.00039 0.00038 0.00037 0.00037 0.00028 0.00027 0.00027 -0.00048 -0.00035 -0.00045 -0.00043 -0.00029 -0.00040 -0.00046 -0.00032 -0.00043 -0.00110 -0.00120 -0.00110 -0.00120 -0.00098 -0.00109 0.00030 0.00030 0.00028 0.00032 0.00032 0.00029 0.00030 0.00030 0.00028 0.00005 0.00017 0.00008 0.00000 0.00012 0.00003 -0.00004 0.00008 -0.00001 0.00009 0.00011 0.00009 0.00017 0.00019 0.00017 0.00007 0.00009 0.00007 -0.00018 -0.00001 0.00000 0.00009 0.00004 -0.00006 0.00012 0.00008 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00006 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00010 0.00010 0.00001 0.00004 0.00004 -0.00002 -0.00011 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00004 0.00011 -0.00002 -0.00004 -0.00006 0.00007 -0.00001 0.00005 0.00003 -0.00004 -0.00002 -0.00007 0.00004 0.00002 0.00005 -0.00005 0.00006 -0.00003 -0.00005 0.00008 -0.00013 -0.00010 0.00005 -0.00006 0.00015 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00009 0.00002 -0.00001 -0.00003 0.00007 -0.00006 0.00001 0.00016 -0.00004 0.00117 0.00120 0.00126 -0.00008 -0.00014 -0.00005 -0.00065 -0.00075 -0.00074 0.00078 0.00077 0.00073 0.00078 0.00076 0.00073 0.00068 0.00066 0.00063 -0.00078 -0.00065 -0.00073 -0.00073 -0.00060 -0.00069 -0.00077 -0.00064 -0.00072 -0.00061 -0.00082 -0.00064 -0.00085 -0.00051 -0.00072 0.00040 0.00037 0.00032 0.00042 0.00039 0.00035 0.00043 0.00041 0.00036 0.00003 0.00015 0.00009 -0.00002 0.00010 0.00004 -0.00003 0.00009 0.00003 0.00043 0.00051 0.00042 0.00051 0.00059 0.00050 0.00032 0.00040 0.00032 2.65440 2.81118 2.36576 2.76407 2.76196 2.93328 2.94904 2.88019 2.09081 2.91687 2.09356 2.09207 2.91735 2.09296 2.09420 2.08919 2.08862 2.09049 2.08858 2.08945 2.09126 2.87598 2.08706 2.08620 2.10620 2.10168 2.10006 2.09944 2.08060 2.04941 1.96085 1.94040 1.92414 1.91755 1.89843 1.90034 1.88181 1.98595 1.88218 1.89316 1.91459 1.91536 1.86872 1.99098 1.88984 1.87560 1.92107 1.91556 1.86620 2.15092 1.93946 2.19269 1.94033 1.93518 1.94266 1.87626 1.88377 1.88300 1.95086 1.92914 1.93610 1.88605 1.87656 1.88261 1.89515 1.86409 1.90653 1.93076 1.94361 1.92164 1.88459 1.92810 1.93186 1.90462 1.92231 1.89237 1.94654 1.94657 1.85354 1.89936 1.90761 1.90940 0.10931 -3.01593 2.19352 -2.00708 0.07080 3.07348 -1.12814 0.96810 1.07598 -1.05170 -3.13054 -3.06732 -0.93931 1.07888 1.10905 -3.04612 -1.02793 -0.96251 1.16551 -3.09949 3.05360 -1.08430 0.92583 -1.10770 1.03758 3.04771 0.93867 3.08395 -1.18911 -2.27079 0.88762 1.88062 -1.24415 -0.17750 2.98091 -1.09394 3.10302 1.00676 3.07927 0.99305 -1.10321 1.03078 -1.05544 3.13149 1.05744 -3.12424 -1.03678 -1.07075 1.03076 3.11822 -3.12012 -1.01861 1.06885 -1.29328 2.89351 0.81806 2.94961 0.85322 -1.22223 0.80658 -1.28981 2.91792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.003737 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.236035e-08 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 7 10 7 11 12 5 6 7 13 8 14 15 9 16 17 18 19 20 21 22 23 11 24 25 26 27 28 29 30 1.4047 1.4876 1.2519 1.4626 1.4615 1.5523 1.5605 1.5241 1.1064 1.5435 1.1079 1.1071 1.5438 1.1075 1.1082 1.1056 1.1053 1.1062 1.1052 1.1057 1.1066 1.5219 1.1044 1.1039 1.1146 1.1122 1.1113 1.111 1.101 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 11 5 5 5 6 6 7 4 4 4 8 8 14 4 4 4 9 9 16 1 1 2 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 11 11 24 3 3 3 10 10 26 3 3 3 28 28 29 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 12 6 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 2 4 4 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 117.4278 112.3429 111.176 110.2425 109.8651 108.7731 108.8878 107.818 113.7866 107.8418 108.4698 109.6983 109.7402 107.0711 114.0746 108.281 107.4663 110.0624 109.7542 106.9278 123.242 111.1184 125.6321 111.1697 110.8759 111.3085 107.5029 107.9357 107.8856 111.7752 110.5291 110.9333 108.0592 107.5207 107.8684 108.5792 106.8117 109.2418 110.6217 111.3641 110.0935 107.98 110.4749 110.6866 109.1276 110.141 108.42 111.5276 111.5309 106.2019 108.8215 109.3014 109.4001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 7 12 12 12 11 11 11 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 6 6 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 7 7 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 4 11 24 25 10 26 27 28 29 30 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 26 27 3 26 27 3 26 6.2539 -172.7979 125.6122 -115.0664 3.9848 176.1017 -64.6297 55.4711 61.6867 -60.2148 -179.3246 -175.7895 -53.8624 61.7731 63.4997 -174.5732 -58.9377 -55.1864 66.7408 -177.6237 175.0032 -62.0885 53.0881 -63.4245 59.4837 174.6604 53.8255 176.7338 -68.0896 -130.0715 50.9042 107.7882 -71.2361 -10.141 170.8347 -62.7012 177.7691 57.6649 176.4049 56.8752 -63.229 59.0343 -60.4954 179.4004 60.585 -179.0144 -59.4083 -61.348 59.0526 178.6588 -178.768 -58.3674 61.2387 -74.124 165.7568 46.8473 168.9713 48.8521 -70.0574 46.1951 -73.9241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:8,9,12,5,6,11,10,4,7,2,3,1/E:(1,2)(4,5)/CRV:9.3,10.1/rA:30OO1OCCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s1;s3s10;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262128 0.000000 3.384039 4.196517 0.000000 2.348954 2.475728 5.374987 0.000000 3.434505 3.068454 6.621349 1.540133 0.000000 3.404232 3.091110 5.759136 1.540663 2.547057 0.000000 1.383087 1.206071 4.159275 1.518095 2.489635 2.485403 0.000000 3.559897 3.666662 6.878414 2.543487 1.524920 3.904374 3.056650 0.000000 3.493306 3.686870 5.087654 2.544073 3.905618 1.524987 3.038224 5.073968 0.000000 1.457768 2.722117 2.334983 3.729725 4.708685 4.646629 2.440683 4.680751 4.542695 0.000000 2.378935 3.911481 1.448677 4.561105 5.795633 5.203183 3.504377 5.883351 4.640246 1.526373 0.000000 4.574551 5.498209 1.437888 6.444480 7.802655 6.636657 5.385566 8.128727 5.690112 3.674590 2.415062 0.000000 2.325188 3.318316 5.426966 1.121185 2.184410 2.184415 2.160778 2.723462 2.731368 3.780228 4.388911 6.387301 0.000000 4.337725 4.062456 7.515053 2.172576 1.108230 2.706491 3.444873 2.166901 4.110035 5.691901 6.659498 8.615399 2.580809 0.000000 3.885156 2.804375 6.799024 2.181879 1.110437 2.838406 2.686398 2.171029 4.273753 4.971525 6.171100 8.037321 3.104228 1.770756 0.000000 3.867100 2.840228 5.933216 2.182346 2.829781 1.110366 2.690795 4.271859 2.170800 4.922510 5.603199 6.865601 3.104930 3.076666 2.669450 0.000000 4.311026 4.083924 6.809555 2.172579 2.713917 1.108189 3.443031 4.107449 2.167339 5.640375 6.175425 7.634554 2.573021 2.401694 3.102744 1.770778 0.000000 3.109736 3.200867 6.249111 2.829589 2.184534 4.288822 2.756816 1.097422 5.320091 3.970242 5.304482 7.569868 3.076598 3.093542 2.535947 4.553835 4.733948 0.000000 4.620325 4.470130 7.889616 3.499995 2.174759 4.711340 4.035314 1.096545 6.001082 5.662953 6.927045 9.172352 3.742380 2.498606 2.511487 4.958963 4.766849 1.764730 0.000000 3.634784 4.332365 6.996293 2.809364 2.185452 4.193457 3.482609 1.096261 5.174339 4.817435 5.838642 8.154909 2.528388 2.545732 3.097888 4.797689 4.302998 1.766457 1.767578 0.000000 3.030424 3.217517 4.064061 2.827418 4.282863 2.184718 2.731095 5.317560 1.098158 3.798632 3.795294 4.677103 3.085977 4.729976 4.542047 2.537558 3.094312 5.338000 6.301809 5.480612 0.000000 4.551636 4.494008 5.769683 3.500502 4.712641 2.174649 4.017298 6.000843 1.096475 5.509853 5.505038 6.211609 3.749460 4.767450 4.963321 2.508647 2.501477 6.305340 6.860355 6.139455 1.764918 0.000000 3.564319 4.346127 5.248797 2.812066 4.201725 2.185086 3.463682 5.177315 1.095971 4.676437 4.582840 5.735522 2.538935 4.319318 4.805612 3.097261 2.543611 5.481312 6.144069 5.042953 1.767285 1.767901 0.000000 2.039460 3.325624 3.106528 4.243372 4.964234 5.389966 3.045863 4.588917 5.451737 1.101139 2.211810 4.392528 4.202120 5.976850 5.263166 5.697197 6.311041 3.737662 5.486959 4.665385 4.806227 6.467704 5.503976 0.000000 2.121955 2.277357 2.305279 4.000199 4.888277 4.741459 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1.093703 6.098459 8.382070 7.979175 6.539029 7.157876 7.712292 9.207980 8.102367 4.154784 5.522731 5.063587 4.871579 4.205545 3.104109 2.493774 1.806307 0.000000 5.290163 5.828320 1.987910 7.065971 8.385574 7.149406 5.922597 8.787079 6.224648 4.317199 3.292044 1.097863 7.148539 9.222706 8.492171 7.224086 8.180067 8.190417 9.799357 8.920673 5.159470 6.636161 6.420517 5.049393 4.110906 3.636176 3.632112 1.802329 1.801766 0.000000 1.4402064 0.4442135 0.3802584 -9.94376 -9.93148 -9.90844 -9.89402 -9.89308 -9.87809 -9.87704 -1.02122 -0.94563 -0.93657 -0.74821 -0.70212 -0.68319 -0.63706 -0.61102 -0.56749 -0.53817 -0.53386 -0.49172 -0.45759 -0.44968 -0.42742 -0.41697 -0.41015 -0.39840 -0.38733 -0.38486 -0.37080 -0.35966 -0.35714 -0.34292 -0.33946 -0.33222 -0.31293 -0.30221 -0.29013 -0.28856 -0.28054 -0.27656 -0.26627 -0.24845 -0.22628 -0.20367 -0.02800 0.03944 0.07696 0.09111 0.09556 0.09850 0.10434 0.11451 0.12136 0.12700 0.13833 0.14588 0.14894 0.15310 0.15856 0.16429 0.16968 0.17713 0.18451 0.18742 0.19117 0.19720 0.20461 0.21195 0.21748 0.22154 0.23175 0.23905 0.24027 0.25368 0.25648 0.26128 0.27927 0.28146 0.28466 0.30174 0.30920 0.31732 0.32609 0.33664 0.35380 0.36281 0.37965 0.38605 0.40219 0.40539 0.43577 0.44488 0.46347 0.46617 0.49259 0.50627 0.51705 0.54882 0.55977 0.58097 0.59814 0.66210 0.69155 0.72340 0.73508 0.79104 0.81803 0.82323 0.85096 0.87001 0.88378 0.91603 0.92055 0.93555 0.95867 0.97651 0.99499 1.01468 1.02526 1.03373 1.04309 1.06590 1.07956 1.09668 1.11191 1.11537 1.12803 1.14135 1.15449 1.16199 1.16895 1.20991 1.22620 1.28382 1.31035 1.39445 1.43035 1.69206 1.71299 1.75911 22.41754 22.47587 22.52949 22.55312 22.59208 22.60993 22.65507 22.66901 22.68534 41.51536 41.52347 41.56787 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 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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 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 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85928 0.95088 0.88042 1.01779 1.21700 1.20224 0.18475 0.43044 0.40069 1.13244 0.85922 0.97390 0.82565 1.26234 1.06879 1.08474 0.43175 0.38062 0.18873 1.13237 0.85939 0.94639 0.89328 1.11780 1.19290 1.11368 0.29318 0.34810 0.38341 1.17429 0.81405 0.72694 0.57769 0.86306 0.88113 0.89523 0.02522 0.00514 0.12120 1.17428 0.81424 0.72357 0.63072 0.87061 0.86663 0.92633 0.14725 0.06126 0.19595 1.17428 0.81423 0.72377 0.63023 0.89122 0.84593 0.92596 0.13619 0.07536 0.19267 1.17460 0.81383 0.80763 0.25417 0.85004 0.73711 0.87710 0.06431 0.15037 0.07799 1.17421 0.81433 0.72518 0.68173 0.92594 0.87547 0.92219 0.23094 0.13505 0.22436 1.17421 0.81433 0.72484 0.68455 0.89466 0.91177 0.91729 0.17516 0.20160 0.21601 1.17438 0.81410 0.74979 0.62925 0.72536 0.94457 0.93256 0.02184 0.16324 0.14808 1.17442 0.81418 0.75286 0.59442 0.88123 0.88715 0.82780 0.10141 0.15040 0.08391 1.17433 0.81432 0.75273 0.64618 0.82097 0.88026 0.95219 0.10972 0.14687 0.19966 0.50672 0.27045 0.51399 0.28185 0.51051 0.26512 0.51061 0.26534 0.51398 0.28072 0.51508 0.25463 0.51445 0.26616 0.51442 0.27120 0.51485 0.25079 0.51446 0.26556 0.51466 0.27248 0.51725 0.26055 0.49811 0.22886 0.51939 0.28057 0.51336 0.26707 0.51937 0.27825 0.51919 0.27625 0.51521 0.25022 -0.8517 -0.1738 2.9928 3.1165 -63.0027 -71.0583 -80.4414 0.4819 -2.0174 -0.6407 8.4981 0.4425 -8.9406 0.4819 -2.0174 -0.6407 -24.9822 -12.3035 1.9597 -3.9221 -12.9449 12.1018 2.5013 -6.2660 -5.5649 -1.6474 -2632.6715 -872.8673 -323.7345 -75.8911 -127.8135 -148.3578 38.2760 -82.4038 45.7069 -594.5205 -537.9718 -200.6300 25.3189 -30.0732 -44.7100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:8,9,12,5,6,11,10,4,7,2,3,1/E:(1,2)(4,5)/CRV:9.3,10.1/rA:30OO1OCCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s1;s3s10;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338511 0.000000 2.973263 3.915404 0.000000 2.416381 2.472500 4.640733 0.000000 3.589738 3.012345 6.047615 1.552256 0.000000 3.390598 3.137609 4.663952 1.560499 2.568011 0.000000 1.404743 1.251908 3.642125 1.524088 2.523772 2.507749 0.000000 3.807029 3.558414 6.640337 2.593220 1.543550 3.963748 3.088511 0.000000 3.426038 3.784433 3.773592 2.604611 3.964173 1.543812 3.071731 5.190835 0.000000 1.487615 2.792622 2.414511 3.801906 4.874646 4.612192 2.472140 4.958519 4.433515 0.000000 2.443768 3.973293 1.462634 4.658807 5.971079 5.131874 3.548631 6.227175 4.476740 1.521934 0.000000 4.251041 5.329267 1.461548 5.787180 7.272626 5.591131 4.983855 7.933459 4.394898 3.744074 2.429139 0.000000 2.391705 3.313519 4.750567 1.106406 2.191076 2.185660 2.139848 2.811772 2.799144 3.878792 4.576820 5.770085 0.000000 4.446150 4.027884 6.795007 2.165785 1.107856 2.729208 3.465691 2.182357 4.159717 5.819470 6.795078 7.912791 2.543718 0.000000 4.037921 2.749747 6.220826 2.173477 1.107092 2.803435 2.739402 2.182326 4.266728 5.130739 6.285949 7.497329 3.092329 1.781318 0.000000 3.856155 2.882224 4.870862 2.178550 2.805372 1.107544 2.720179 4.263544 2.187032 4.874699 5.483819 5.863302 3.087897 3.075125 2.585093 0.000000 4.297648 4.112233 5.679119 2.168266 2.719560 1.108202 3.452376 4.155684 2.183565 5.615543 6.118876 6.504453 2.540810 2.412222 3.059033 1.780312 0.000000 3.416143 3.054094 6.233136 2.887262 2.199389 4.338911 2.794567 1.105552 5.434935 4.312032 5.708019 7.601117 3.196558 3.108375 2.531879 4.524999 4.773603 0.000000 4.889987 4.376091 7.692539 3.547795 2.195447 4.758829 4.091266 1.105252 6.103468 5.980889 7.295474 9.003705 3.820367 2.513373 2.536648 4.938134 4.799974 1.782925 0.000000 3.833913 4.219197 6.756707 2.850782 2.201667 4.272523 3.472132 1.106246 5.319392 5.058968 6.207082 7.959434 2.619491 2.561117 3.110584 4.813573 4.377291 1.788653 1.787841 0.000000 2.934454 3.337389 2.715593 2.890863 4.342486 2.207002 2.768525 5.427160 1.105242 3.639125 3.559882 3.433296 3.161127 4.780631 4.544680 2.560896 3.114980 5.447227 6.402906 5.608568 0.000000 4.492109 4.605200 4.376351 3.556347 4.755441 2.191606 4.063958 6.101388 1.105693 5.391920 5.300207 4.760102 3.813601 4.806056 4.930864 2.527763 2.519000 6.400847 6.938752 6.279666 1.789355 0.000000 3.490226 4.435752 3.998503 2.869483 4.271113 2.197455 3.482231 5.326158 1.106644 4.584075 4.483352 4.456600 2.615660 4.366264 4.814819 3.111110 2.544048 5.640500 6.279323 5.222415 1.783999 1.788323 0.000000 2.093598 3.444952 3.377548 4.394586 5.267984 5.436210 3.132406 5.021114 5.381083 1.104431 2.172565 4.581635 4.347919 6.238562 5.590930 5.745278 6.374076 4.256583 5.991710 5.020949 4.670123 6.388190 5.423016 0.000000 2.124647 2.299683 2.579872 4.005043 4.937163 4.684533 2.508108 5.122154 4.632354 1.103948 2.181538 3.998809 4.365324 5.947218 4.949778 4.689988 5.750906 4.389762 6.062009 5.447339 3.766305 5.494527 5.025543 1.810031 0.000000 3.398619 4.739341 2.126514 5.699029 6.938677 6.209025 4.486618 7.077805 5.552674 2.161070 1.114574 2.739915 5.633181 7.813023 7.202766 6.492011 7.215006 6.447297 8.117407 7.065566 4.590769 6.326563 5.573465 2.434262 2.609065 0.000000 2.592989 4.582792 2.127323 4.705723 6.073530 5.210982 3.876600 6.282112 4.455294 2.172296 1.112171 2.670018 4.365375 6.787074 6.565951 5.766915 6.079457 5.889897 7.377438 6.072096 3.710228 5.309269 4.187057 2.585399 3.092420 1.806260 0.000000 4.934980 6.005211 2.136156 6.708489 8.154945 6.622247 5.762319 8.702675 5.484678 4.135041 2.730313 1.111312 6.687706 8.860941 8.354070 6.849703 7.567039 8.267266 9.771080 8.725844 4.493698 5.858640 5.541070 4.811551 4.343047 2.570351 3.056773 0.000000 4.350557 5.792300 2.135948 5.805399 7.339666 5.623019 5.216720 7.974532 4.321092 4.084684 2.718690 1.110990 5.589435 7.881229 7.713245 6.086241 6.422049 7.745157 9.066755 7.856600 3.542327 4.704568 4.110570 4.836430 4.583720 3.150983 2.481039 1.807198 0.000000 4.841459 5.554832 2.060663 6.017367 7.487943 5.543786 5.318153 8.326903 4.269471 4.473956 3.348580 1.101008 6.123824 8.064370 7.612139 5.691173 6.421403 8.058501 9.364146 8.440862 3.343277 4.387494 4.492516 5.417880 4.543414 3.715080 3.663183 1.804466 1.805305 0.000000 1.4012997 0.4984120 0.4099481 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= 152 152 153 154 154 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5534 LenP2D= 18502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.75D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.351630081547 -578.375140964802 -0.023510883255 -578.556193104661 -0.181052139858 -577.845402982416 0.710790122245 -578.579167211005 -0.733764228589 -578.656069705101 -0.076902494096 -578.657345347929 -0.001275642828 -578.657414103326 -0.000068755397 -578.657426222296 -0.000012118970 -578.657522180644 -0.000095958348 -578.657522420146 -0.000000239502 -578.657522439635 -0.000000019489 -578.657522498277 -0.000000058642 -578.657522512361 -0.000000014084 -578.657522512841 -0.000000000480 -578.657522512877 -0.000000000036 -578.657522512866 0.000000000011 -578.657522513 17 5.764428685398e+02 -2.866862057404e+03 9.542818053911e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35095316e-01 -6.83902927e-02 1.17746183e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001922317 0.003377281 0.017353210 0.007608027 -0.008987674 -0.069171150 0.003087016 0.001097256 -0.010227015 0.007708974 -0.002728092 0.001627327 0.007187548 -0.002267373 -0.002803108 0.006331881 -0.004212094 -0.002317158 0.001674158 0.007000344 0.062025766 0.002353508 0.006627316 -0.001384436 -0.003477120 -0.006497193 -0.000429323 -0.001404944 0.006977147 0.001952554 -0.004642671 0.001228727 -0.011597234 0.000096178 -0.000913057 -0.014555205 0.000772862 -0.001554687 -0.010332959 -0.001069212 -0.000537687 0.001180871 -0.001843850 -0.000632984 0.001336075 -0.000748870 0.001906503 0.000966931 -0.000234829 0.001292958 0.000922607 -0.004165953 0.001705471 -0.003172944 0.004837310 0.003287648 -0.001430169 -0.001323899 -0.000163417 0.006371180 -0.004005480 0.001112404 -0.003087677 0.001023107 -0.005931245 -0.000412997 -0.000408138 0.002186792 0.006372865 -0.004185520 0.001805578 -0.002200917 -0.002403502 0.000360332 0.006777563 -0.001557983 0.004205165 0.005633826 0.003713100 0.001660844 0.003397926 -0.009519284 0.002326144 0.006746278 -0.000301331 -0.008371545 0.008042745 -0.007023402 -0.005360863 0.002414569 0.069171150 0.010976329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.672979435935 -578.672989556582 -0.000010120646 -578.672989411884 0.000000144698 -578.672989594983 -0.000000183099 -578.672989606957 -0.000000011974 -578.672989608973 -0.000000002016 -578.672989609098 -0.000000000126 -578.672989609121 -0.000000000023 -578.672989609 8 5.758117288331e+02 -2.874867401077e+03 9.588180136078e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796681 -18.766919 -18.749809 -10.015348 -9.952594 -9.951926 -9.939392 -9.907358 -9.891802 -9.890663 -9.877636 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0.952992 0.973543 1.006992 1.012290 1.024263 1.033559 1.051592 1.070284 1.079511 1.091261 1.103482 1.118246 1.124983 1.141607 1.148600 1.172824 1.191276 1.210009 1.241381 1.306737 1.340589 1.373797 1.434996 1.692173 1.716324 1.762453 22.411554 22.475902 22.524173 22.554338 22.594712 22.602753 22.654697 22.670336 22.678899 41.509913 41.517697 41.567190 29.115766 29.118517 29.116999 15.956675 15.959073 15.957636 15.958838 15.957112 15.958385 15.958318 15.957438 15.957110 2.480754 2.496180 2.811795 1.415968 1.608594 1.352157 1.606379 1.523569 1.590465 1.433431 1.420772 1.574568 1.302017 1.253817 1.323122 1.290952 1.240844 1.819565 1.433892 0.956374 1.299057 1.274672 1.267635 1.192375 1.184777 1.544042 1.174944 1.584350 1.145867 1.488700 1.422862 1.427957 2.080781 2.348820 2.371158 2.190786 2.296588 1.817208 1.979249 1.271231 1.660443 1.173813 1.131327 1.081662 1.150144 1.250324 1.084445 1.521435 1.354791 1.437101 1.279069 1.028869 1.075704 1.190528 1.072676 1.268838 1.283867 1.224301 1.159850 1.303023 1.483275 1.565785 1.304757 1.263490 1.265856 1.387513 1.332092 1.460657 1.394360 1.257058 1.514009 1.818496 2.142781 1.879119 1.700415 1.595690 1.607823 2.113266 2.053865 2.146415 1.532883 1.723532 1.928082 2.707249 2.256321 1.916343 2.690131 2.085303 2.015335 2.725940 1.974763 1.688341 1.566789 2.536609 2.335274 2.580593 2.649305 2.687820 2.798672 2.844477 2.936274 2.849784 2.911842 2.862674 2.949477 2.960227 2.941551 2.846646 2.573568 2.986167 2.854444 2.700720 2.779658 2.669261 2.755788 2.712053 2.624190 2.623403 2.746391 2.649411 2.694210 2.631986 2.554704 2.845108 2.702332 2.640824 3.106633 2.848481 2.890932 5.105018 5.021814 5.353196 57.407588 57.399850 57.397263 57.406891 57.393009 57.400217 57.394271 57.383956 57.372163 105.849951 105.847996 105.839849 5.758117288331D+02 PT3883.400S Sun Jan 7 09:39:37 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C H H H H H H H H H H H H H H H H 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0.35623 0.35848 0.36743 0.38721 0.39596 0.40004 0.42140 0.43494 0.45585 0.46388 0.50411 0.51419 0.51801 0.52808 0.54636 0.58332 0.60911 0.68460 0.69012 0.71697 0.74272 0.79494 0.81321 0.83560 0.85961 0.88049 0.89454 0.91092 0.93065 0.94334 0.95299 0.97354 1.00699 1.01229 1.02426 1.03356 1.05159 1.07028 1.07951 1.09126 1.10348 1.11825 1.12498 1.14161 1.14860 1.17282 1.19128 1.21001 1.24138 1.30674 1.34059 1.37380 1.43500 1.69217 1.71632 1.76245 22.41155 22.47590 22.52417 22.55434 22.59471 22.60275 22.65470 22.67034 22.67890 41.50991 41.51770 41.56719 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79668 -18.76692 -18.74981 -10.01535 -9.95259 -9.95193 -9.93939 -9.90736 -9.89180 -9.89066 -9.87764 -9.87130 -0.99536 -0.93747 -0.91881 -0.73744 -0.70222 -0.67204 -0.63035 -0.60993 -0.57081 -0.53208 -0.53074 -0.48898 -0.45183 -0.44811 -0.42093 -0.41175 -0.40258 -0.39238 -0.38085 -0.37702 -0.36410 -0.35706 -0.35101 -0.34415 -0.33514 -0.32861 -0.30390 -0.29907 -0.28596 -0.28397 -0.27805 -0.27289 -0.27042 -0.24613 -0.21878 -0.20851 -0.03582 0.04226 0.06397 0.08378 0.09894 0.10074 0.10178 0.10748 0.12012 0.13493 0.13775 0.15070 0.15533 0.15764 0.16104 0.16274 0.17101 0.17599 0.17954 0.18616 0.18858 0.19387 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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 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 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13243 0.85925 0.95288 0.89697 1.00608 1.21949 1.18390 0.19296 0.42845 0.39837 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0.28072 0.50840 0.22608 0.51112 0.28098 0.51061 0.28718 0.51280 0.27558 0.50278 0.23814 0.51152 0.29909 0.51087 0.28471 0.51244 0.28426 0.51199 0.28396 0.51362 0.25024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270787 -0.248454 -0.277138 -0.123674 -0.389675 -0.387048 0.232564 -0.701392 -0.712150 -0.298723 -0.227448 -0.494369 0.220577 0.199164 0.222581 0.219867 0.198953 0.229696 0.215289 0.208556 0.265527 0.207899 0.202205 0.211622 0.259070 0.189384 0.204420 0.203298 0.204045 0.236140 0.00000 -9.06308503e-01 6.26707778e-02 9.57550522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3036 0.1593 2.4339 3.3549 -59.6739 -70.5006 -80.1028 -1.5928 1.1484 -0.7893 10.4185 -0.4081 -10.0104 -1.5928 1.1484 -0.7893 -43.1132 -19.5153 -0.4594 -13.2512 -8.6094 2.6979 -2.2005 -8.1492 -7.5732 4.2978 -2323.7768 -942.9133 -313.9119 -161.1031 -97.9327 -197.8400 53.0656 -89.7171 58.1375 -542.5704 -481.1819 -216.8332 8.4063 -26.9585 -73.4954 0 -578.6729896 6.325E-9 1.68E-5 7.7458951,-0.3034341,-7.442461,-1.1842062,0.8538047,-0.5868366 C01 [X(C9H18O3)] -0.9063085 0.0626708 0.9575505 @ 0.000052910 0.000014774 -0.000041613 0.000001861 0.000023927 0.000005524 0.000006403 -0.000020856 -0.000002592 0.000037241 0.000036002 -0.000002646 -0.000012712 0.000000270 -0.000002939 -0.000022542 -0.000035982 -0.000000210 -0.000072176 -0.000010722 0.000014558 0.000010907 -0.000006461 0.000008026 0.000001741 -0.000004816 -0.000018698 -0.000023164 0.000008364 0.000029905 -0.000020814 0.000050967 -0.000015787 -0.000014683 -0.000007346 0.000011929 -0.000002085 -0.000007428 0.000004849 0.000000628 -0.000007324 0.000003153 0.000000600 0.000001800 0.000010719 0.000002938 0.000006480 -0.000002881 0.000001290 -0.000002211 -0.000005174 0.000001047 0.000003435 0.000014960 -0.000001994 -0.000000906 0.000002436 -0.000003486 -0.000007817 0.000001772 0.000007924 0.000003204 -0.000000903 -0.000000405 -0.000000779 0.000000722 0.000001154 -0.000005396 0.000000674 0.000018191 -0.000008746 0.000031834 0.000008966 -0.000022668 -0.000010170 0.000008015 -0.000005740 -0.000003457 0.000008433 0.000001816 -0.000003442 0.000003065 0.000000354 -0.000006185 0.000005599 -0.000003818 -0.000012784 -0.000004852 0.000007624 -0.000011583 156.09449999999998 AuxInfo=1/0/N:8,9,12,5,6,11,10,4,7,2,3,1/E:(1,2)(4,5)/CRV:9.3,10.1/rA:30OO1OCCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s1;s3s10;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000227852 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:8,9,12,5,6,11,10,4,7,2,3,1/E:(1,2)(4,5)/CRV:9.3,10.1/rA:30OO1OCCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s1;s3s10;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21946.inp" -scrdir="/scratch/" chk=000227852-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 000227852 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000320 0.000072 0.094568 0.031610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.111577e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.5646826547 156 360 156 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:8,9,12,5,6,11,10,4,7,2,3,1/E:(1,2)(4,5)/CRV:9.3,10.1/rA:30OO1OCCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s1;s3s10;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338511 0.000000 2.973263 3.915404 0.000000 2.416381 2.472500 4.640733 0.000000 3.589738 3.012346 6.047614 1.552255 0.000000 3.390598 3.137610 4.663952 1.560499 2.568011 0.000000 1.404743 1.251908 3.642125 1.524088 2.523772 2.507749 0.000000 3.807028 3.558415 6.640336 2.593220 1.543550 3.963748 3.088511 0.000000 3.426038 3.784433 3.773592 2.604611 3.964173 1.543812 3.071732 5.190835 0.000000 1.487615 2.792622 2.414510 3.801906 4.874646 4.612192 2.472140 4.958519 4.433515 0.000000 2.443769 3.973293 1.462634 4.658807 5.971079 5.131875 3.548631 6.227175 4.476740 1.521933 0.000000 4.251041 5.329267 1.461548 5.787180 7.272625 5.591131 4.983855 7.933459 4.394897 3.744073 2.429139 0.000000 2.391704 3.313520 4.750567 1.106406 2.191076 2.185660 2.139848 2.811772 2.799145 3.878792 4.576820 5.770085 0.000000 4.446150 4.027885 6.795007 2.165785 1.107856 2.729207 3.465691 2.182358 4.159717 5.819470 6.795079 7.912791 2.543718 0.000000 4.037921 2.749747 6.220825 2.173477 1.107093 2.803435 2.739401 2.182326 4.266728 5.130739 6.285949 7.497328 3.092330 1.781318 0.000000 3.856155 2.882225 4.870861 2.178550 2.805373 1.107545 2.720179 4.263544 2.187032 4.874699 5.483819 5.863302 3.087897 3.075125 2.585094 0.000000 4.297647 4.112233 5.679119 2.168266 2.719560 1.108201 3.452376 4.155684 2.183565 5.615543 6.118876 6.504452 2.540810 2.412222 3.059033 1.780312 0.000000 3.416143 3.054094 6.233136 2.887262 2.199390 4.338911 2.794567 1.105551 5.434935 4.312033 5.708019 7.601117 3.196559 3.108375 2.531879 4.524999 4.773603 0.000000 4.889986 4.376092 7.692538 3.547795 2.195447 4.758828 4.091266 1.105252 6.103467 5.980889 7.295474 9.003704 3.820366 2.513373 2.536649 4.938134 4.799973 1.782924 0.000000 3.833913 4.219197 6.756706 2.850782 2.201666 4.272523 3.472133 1.106246 5.319392 5.058968 6.207082 7.959434 2.619491 2.561118 3.110584 4.813574 4.377291 1.788653 1.787841 0.000000 2.934454 3.337389 2.715593 2.890863 4.342486 2.207003 2.768525 5.427160 1.105242 3.639125 3.559882 3.433296 3.161128 4.780632 4.544680 2.560896 3.114981 5.447228 6.402905 5.608569 0.000000 4.492109 4.605201 4.376351 3.556347 4.755441 2.191606 4.063958 6.101388 1.105693 5.391920 5.300207 4.760102 3.813601 4.806056 4.930864 2.527762 2.519000 6.400847 6.938752 6.279667 1.789356 0.000000 3.490226 4.435752 3.998502 2.869483 4.271113 2.197455 3.482232 5.326158 1.106643 4.584075 4.483352 4.456600 2.615660 4.366264 4.814819 3.111110 2.544048 5.640500 6.279322 5.222416 1.783998 1.788323 0.000000 2.093598 3.444952 3.377547 4.394586 5.267984 5.436209 3.132406 5.021114 5.381082 1.104431 2.172565 4.581635 4.347919 6.238562 5.590930 5.745278 6.374076 4.256583 5.991709 5.020949 4.670123 6.388190 5.423016 0.000000 2.124648 2.299682 2.579872 4.005043 4.937163 4.684533 2.508108 5.122153 4.632354 1.103948 2.181538 3.998810 4.365324 5.947218 4.949778 4.689988 5.750906 4.389762 6.062009 5.447339 3.766305 5.494527 5.025543 1.810031 0.000000 3.398619 4.739340 2.126513 5.699028 6.938677 6.209025 4.486618 7.077805 5.552674 2.161069 1.114573 2.739915 5.633181 7.813023 7.202765 6.492010 7.215006 6.447297 8.117406 7.065565 4.590768 6.326563 5.573465 2.434262 2.609065 0.000000 2.592990 4.582792 2.127323 4.705723 6.073530 5.210982 3.876600 6.282111 4.455294 2.172296 1.112172 2.670018 4.365375 6.787074 6.565951 5.766915 6.079457 5.889897 7.377438 6.072096 3.710228 5.309269 4.187058 2.585399 3.092420 1.806259 0.000000 4.934981 6.005211 2.136156 6.708490 8.154945 6.622248 5.762319 8.702675 5.484679 4.135040 2.730313 1.111312 6.687707 8.860942 8.354070 6.849703 7.567040 8.267266 9.771080 8.725844 4.493698 5.858641 5.541071 4.811552 4.343048 2.570351 3.056773 0.000000 4.350557 5.792300 2.135948 5.805400 7.339666 5.623020 5.216721 7.974532 4.321091 4.084684 2.718690 1.110990 5.589435 7.881229 7.713245 6.086240 6.422049 7.745158 9.066754 7.856600 3.542326 4.704568 4.110571 4.836430 4.583721 3.150982 2.481039 1.807198 0.000000 4.841459 5.554832 2.060664 6.017367 7.487943 5.543786 5.318153 8.326902 4.269470 4.473955 3.348580 1.101008 6.123824 8.064370 7.612138 5.691173 6.421403 8.058502 9.364146 8.440862 3.343276 4.387494 4.492515 5.417880 4.543414 3.715080 3.663183 1.804466 1.805305 0.000000 C9H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:8,9,12,5,6,11,10,4,7,2,3,1/E:(1,2)(4,5)/CRV:9.3,10.1/rA:30OO1OCCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s1;s3s10;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4012997 0.4984121 0.4099482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5534 LenP2D= 18502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.75D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.375142253300 -578.471815667836 -0.096673414537 -578.524727800719 -0.052912132883 -578.083645923228 0.441081877491 -578.637012086546 -0.553366163317 -578.670916590548 -0.033904504002 -578.672995264793 -0.002078674245 -578.673053204514 -0.000057939721 -578.673062072284 -0.000008867771 -578.673056195828 0.000005876456 -578.673056349689 -0.000000153861 -578.673056341235 0.000000008454 -578.673056385690 -0.000000044455 -578.673056396224 -0.000000010533 -578.673056396629 -0.000000000406 -578.673056396656 -0.000000000027 -578.673056396644 0.000000000013 -578.673056397 17 5.758114597427e+02 -2.874867062652e+03 9.588178638581e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932006. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.57D-15 1.08D-09 XBig12= 1.06D+02 4.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 2.67D+01 1.13D+00. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 8.00D-02 2.63D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 1.39D-05 2.98D-04. 39 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 5.38D-10 1.66D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 1.34D-14 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.055 1.233 108.433 3.044 1.059 90.734 166.209 8.974 158.831 10.821 -0.572 178.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239.200S Sun Jan 7 09:47:52 2018 -18.79667 -18.76692 -18.74982 -10.01535 -9.95260 -9.95193 -9.93940 -9.90737 -9.89180 -9.89067 -9.87764 -9.87129 -0.99536 -0.93747 -0.91881 -0.73744 -0.70222 -0.67205 -0.63035 -0.60994 -0.57081 -0.53208 -0.53074 -0.48898 -0.45183 -0.44811 -0.42094 -0.41175 -0.40259 -0.39238 -0.38085 -0.37702 -0.36410 -0.35706 -0.35101 -0.34415 -0.33514 -0.32861 -0.30390 -0.29907 -0.28596 -0.28397 -0.27805 -0.27289 -0.27043 -0.24613 -0.21879 -0.20851 -0.03582 0.04226 0.06397 0.08378 0.09894 0.10074 0.10178 0.10748 0.12009 0.13494 0.13776 0.15069 0.15532 0.15764 0.16103 0.16274 0.17101 0.17598 0.17954 0.18616 0.18858 0.19387 0.19584 0.20044 0.21306 0.21705 0.22349 0.23017 0.23804 0.24264 0.25446 0.27250 0.28376 0.28691 0.29387 0.30326 0.30991 0.31419 0.32828 0.33142 0.35621 0.35847 0.36740 0.38718 0.39589 0.40004 0.42141 0.43492 0.45585 0.46390 0.50410 0.51415 0.51799 0.52806 0.54637 0.58332 0.60910 0.68457 0.69010 0.71697 0.74276 0.79493 0.81319 0.83557 0.85961 0.88050 0.89454 0.91093 0.93064 0.94335 0.95298 0.97354 1.00699 1.01229 1.02425 1.03355 1.05159 1.07028 1.07950 1.09125 1.10348 1.11825 1.12498 1.14161 1.14860 1.17282 1.19127 1.21002 1.24136 1.30673 1.34059 1.37380 1.43500 1.69216 1.71631 1.76246 22.41155 22.47589 22.52417 22.55434 22.59471 22.60275 22.65469 22.67034 22.67889 41.50991 41.51770 41.56719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270744 -0.248443 -0.277055 -0.123881 -0.389641 -0.387064 0.232598 -0.701476 -0.711923 -0.298846 -0.227756 -0.494455 0.220627 0.199172 0.222583 0.219885 0.198965 0.229713 0.215312 0.208598 0.265495 0.207849 0.202155 0.211678 0.259126 0.189422 0.204503 0.203359 0.204092 0.236154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.270744 -0.248443 -0.277055 0.096746 0.032114 0.031786 0.232598 -0.047853 -0.036425 0.171957 0.166169 0.149149 0.00000 -8.03824683e-01 -1.82095683e-02 -1.04678775e+00 1.25054913e+02 1.23346182e+00 1.08433250e+02 3.04421405e+00 1.05879851e+00 9.07343235e+01 0.0010 0.0011 0.0011 2.2600 13.3191 15.9389 29.2010 45.4314 47.7049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6770 45.1670 47.6565 83.8664 87.7861 93.5014 129.1549 155.3657 185.6894 196.3908 225.0770 229.8123 253.1523 266.3109 314.3211 325.7777 370.0962 408.3560 448.4768 505.2469 629.8000 699.6155 762.3852 777.2597 803.3199 825.6043 850.7586 915.9300 926.6654 988.1960 1010.1063 1017.8070 1050.5117 1061.0867 1073.4363 1089.8647 1102.4360 1106.5018 1116.2961 1122.6577 1154.8674 1160.1485 1211.0784 1242.8756 1253.8003 1258.9817 1274.2254 1323.1431 1333.9178 1341.9414 1366.2521 1378.8902 1392.8357 1403.3647 1435.4911 1457.7224 1458.6889 1459.1918 1459.4094 1467.9257 1477.5908 1478.5042 1480.4439 1485.8544 1490.7302 1643.7259 2917.7939 2928.6757 2972.8404 2975.8756 2976.9022 2978.9397 2986.2326 3000.8208 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