Gaussian 09 GINC-KIMIK2024 CBGUSER 000073776 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,3,4,5,6,7,9,8,10,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23482.inp" -scrdir="/scratch/" chk=000073776.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073776 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 11 12 12 12 10 11 10 4 5 13 14 6 15 16 7 17 18 8 19 20 8 21 22 9 10 23 12 24 25 26 27 28 1.3603 1.4315 1.2208 1.5295 1.5295 1.097 1.0957 1.5294 1.0959 1.0975 1.5293 1.0976 1.0961 1.5062 1.0971 1.0963 1.5066 1.0939 1.0978 1.3408 1.4753 1.0833 1.5138 1.0957 1.0958 1.0934 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 7 8 8 10 1 1 2 1 1 1 12 12 24 11 11 11 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 9 9 10 23 23 2 9 9 12 24 25 24 25 25 26 27 28 27 28 28 115.4554 111.5614 109.4191 109.6581 109.427 109.6606 107.0047 111.8293 109.58 109.2618 109.5965 109.5461 106.9009 111.8375 109.3417 109.4799 109.5457 109.5951 106.915 110.754 109.6133 109.2456 108.8514 111.4309 106.8559 110.7624 108.2886 109.1903 114.016 108.3046 106.1004 115.089 122.4533 122.45 119.8822 122.6666 117.4486 126.9991 107.4724 125.5285 109.0132 109.4642 109.4306 109.771 109.7563 109.3911 110.9604 110.5868 110.6 108.8611 108.8531 106.8658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 11 11 10 10 10 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 5 5 21 21 22 22 6 6 7 7 8 8 23 23 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 11 11 11 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 2 9 12 24 25 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 9 7 9 7 9 6 9 6 9 6 9 10 23 10 23 1 2 1 2 26 27 28 26 27 28 26 27 28 0.0162 -179.9246 179.9943 -59.923 59.9498 -54.4793 -176.2116 66.9708 66.7527 -54.9796 -171.7972 -176.1684 62.0992 -54.7184 54.458 -67.0516 176.125 -66.7695 171.721 54.8976 176.1457 54.6361 -62.1872 52.5742 -67.5486 175.6783 174.2971 54.1743 -62.5988 -68.7116 171.1657 54.3926 -52.5274 -178.2393 66.6551 68.8644 -56.8474 -171.9531 -174.1281 60.16 -54.9456 -52.835 126.177 67.7417 -113.2463 -174.666 4.346 52.8141 -126.1979 175.2477 -3.7643 -66.9008 114.0872 179.9977 0.5958 -1.0627 179.5354 89.984 -89.9579 -90.5833 89.4747 -179.9642 -59.0546 59.1275 60.1427 -178.9478 -60.7656 -60.1209 60.7886 178.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5146 LenP2D= 17518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.58D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00272 0.00591 0.00600 0.00610 0.00930 0.01381 0.02109 0.02245 0.02269 0.02606 0.02811 0.04010 0.04188 0.04399 0.04885 0.05015 0.05219 0.05427 0.05597 0.05679 0.05815 0.05991 0.06171 0.06798 0.06915 0.08090 0.08099 0.08201 0.08268 0.09137 0.09283 0.09501 0.10755 0.12081 0.12371 0.13559 0.15792 0.15951 0.16028 0.16061 0.16325 0.16659 0.21269 0.22391 0.22925 0.24303 0.25091 0.27219 0.28291 0.28450 0.28871 0.29627 0.30227 0.31252 0.31448 0.32742 0.33525 0.33940 0.33961 0.33981 0.34016 0.34045 0.34106 0.34127 0.34141 0.34156 0.34213 0.34236 0.34268 0.34323 0.34533 0.35596 0.39143 0.47274 0.51775 0.65806 0.91009 RFO step: Lambda=-3.82211055D-08. 1 2 0.00066818 0.00000050 0.00000029 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.65853 2.82375 2.38366 2.92136 2.92084 2.09750 2.09217 2.94094 2.09163 2.09441 2.94432 2.09444 2.09153 2.87874 2.09980 2.08870 2.86850 2.07590 2.10070 2.59197 2.79287 2.07445 2.88366 2.08823 2.08836 2.08894 2.08575 2.08583 2.01130 1.93878 1.90652 1.92198 1.90660 1.92402 1.86431 1.93958 1.93023 1.91059 1.91003 1.90287 1.86900 1.95068 1.91138 1.92753 1.90161 1.90367 1.86691 1.94365 1.88573 1.92704 1.89679 1.93636 1.87186 1.93355 1.93664 1.88353 1.94170 1.88436 1.88156 1.98273 2.08233 2.21793 2.29222 2.06198 1.92897 2.11827 2.02144 2.14347 1.86366 1.89295 1.89246 1.96504 1.96398 1.88349 1.91582 1.93633 1.93775 1.89006 1.88970 1.89287 0.00360 -3.13666 -3.13887 -1.01701 1.02399 -0.95561 -3.08067 1.14726 1.14873 -0.97633 -3.03159 -3.09221 1.06591 -0.98935 0.96056 -1.14840 3.08323 -1.14373 3.03050 0.97894 3.09597 0.98702 -1.06454 0.94087 -1.14098 3.10016 3.07767 0.99582 -1.04622 -1.16655 3.03479 0.99275 -0.94087 -3.10673 1.11861 1.17377 -0.99209 -3.04995 -3.07724 1.04008 -1.01777 -0.94773 2.17408 1.12752 -2.03386 -3.10173 0.02007 0.94112 -2.17885 3.10408 -0.01588 -1.11785 2.04536 -3.13745 0.01011 -0.01858 3.12898 0.00001 -3.14024 3.13598 -0.00426 -3.13466 -1.04640 1.05982 1.07295 -3.12198 -1.01576 -1.06030 1.02796 3.13418 0.00004 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00012 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00004 -0.00003 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00001 -0.00004 0.00001 -0.00007 -0.00003 0.00002 0.00003 0.00003 0.00002 0.00009 0.00001 -0.00004 -0.00005 -0.00012 0.00011 0.00001 -0.00002 0.00002 0.00017 -0.00005 -0.00012 -0.00007 0.00012 -0.00005 0.00000 -0.00005 0.00004 -0.00002 0.00009 -0.00007 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00006 -0.00016 -0.00008 -0.00103 -0.00108 -0.00116 -0.00022 -0.00024 -0.00028 -0.00024 -0.00027 -0.00030 -0.00024 -0.00026 -0.00030 0.00001 0.00001 -0.00003 0.00004 0.00004 0.00000 0.00001 0.00001 -0.00003 0.00020 0.00022 0.00020 0.00023 0.00026 0.00024 0.00027 0.00029 0.00027 0.00014 0.00013 0.00002 0.00012 0.00011 0.00000 0.00012 0.00012 0.00000 -0.00002 0.00015 -0.00008 0.00009 -0.00002 0.00015 -0.00011 -0.00030 -0.00007 -0.00025 -0.00004 -0.00023 0.00000 0.00021 0.00020 0.00040 0.00111 0.00118 0.00091 0.00099 -0.00036 -0.00038 -0.00032 -0.00029 -0.00032 -0.00025 -0.00026 -0.00028 -0.00022 0.00001 -0.00015 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00009 -0.00001 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00005 -0.00001 -0.00006 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00006 0.00006 -0.00013 -0.00004 0.00010 -0.00006 -0.00004 0.00005 -0.00002 0.00002 -0.00004 0.00007 -0.00005 0.00004 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00035 0.00023 -0.00097 -0.00104 -0.00106 -0.00017 -0.00019 -0.00019 -0.00020 -0.00022 -0.00022 -0.00017 -0.00018 -0.00019 0.00008 0.00006 0.00011 0.00010 0.00007 0.00012 0.00011 0.00009 0.00013 0.00013 0.00016 0.00013 0.00013 0.00016 0.00014 0.00014 0.00017 0.00014 0.00008 0.00009 0.00013 0.00008 0.00009 0.00013 0.00011 0.00012 0.00017 -0.00003 -0.00037 -0.00005 -0.00039 -0.00004 -0.00039 -0.00006 0.00031 -0.00007 0.00030 -0.00009 0.00028 0.00008 0.00022 -0.00031 -0.00017 0.00027 0.00015 0.00013 0.00002 -0.00055 -0.00052 -0.00051 -0.00048 -0.00045 -0.00045 -0.00043 -0.00040 -0.00039 0.00012 -0.00011 0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00006 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00010 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00009 -0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00009 0.00005 -0.00001 0.00005 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00014 -0.00001 0.00006 0.00003 0.00005 0.00002 0.00008 0.00001 -0.00003 -0.00005 -0.00008 0.00007 0.00006 0.00004 -0.00011 0.00013 0.00006 -0.00019 -0.00011 0.00017 -0.00006 0.00002 -0.00008 0.00011 -0.00006 0.00013 -0.00010 0.00000 0.00004 -0.00003 -0.00002 -0.00005 0.00004 0.00019 0.00015 -0.00200 -0.00211 -0.00222 -0.00039 -0.00043 -0.00047 -0.00045 -0.00048 -0.00052 -0.00041 -0.00045 -0.00048 0.00009 0.00007 0.00007 0.00013 0.00011 0.00012 0.00012 0.00010 0.00010 0.00033 0.00039 0.00034 0.00037 0.00042 0.00038 0.00041 0.00046 0.00041 0.00021 0.00022 0.00015 0.00020 0.00021 0.00014 0.00024 0.00024 0.00017 -0.00005 -0.00022 -0.00013 -0.00030 -0.00006 -0.00023 -0.00017 0.00002 -0.00013 0.00005 -0.00013 0.00006 0.00009 0.00043 -0.00011 0.00023 0.00137 0.00133 0.00105 0.00100 -0.00091 -0.00090 -0.00083 -0.00078 -0.00077 -0.00070 -0.00069 -0.00068 -0.00061 2.65865 2.82363 2.38372 2.92134 2.92085 2.09752 2.09215 2.94100 2.09161 2.09442 2.94431 2.09444 2.09153 2.87870 2.09978 2.08869 2.86853 2.07590 2.10071 2.59195 2.79277 2.07446 2.88364 2.08827 2.08835 2.08895 2.08574 2.08583 2.01121 1.93874 1.90651 1.92202 1.90658 1.92404 1.86432 1.93949 1.93028 1.91058 1.91008 1.90286 1.86902 1.95064 1.91137 1.92752 1.90165 1.90368 1.86691 1.94351 1.88572 1.92710 1.89682 1.93640 1.87188 1.93362 1.93666 1.88350 1.94165 1.88428 1.88163 1.98279 2.08238 2.21782 2.29235 2.06203 1.92879 2.11817 2.02161 2.14341 1.86368 1.89287 1.89257 1.96497 1.96410 1.88338 1.91582 1.93637 1.93773 1.89005 1.88965 1.89291 0.00379 -3.13651 -3.14087 -1.01912 1.02177 -0.95600 -3.08110 1.14679 1.14829 -0.97682 -3.03211 -3.09262 1.06547 -0.98983 0.96064 -1.14833 3.08330 -1.14360 3.03061 0.97905 3.09609 0.98712 -1.06444 0.94120 -1.14059 3.10050 3.07804 0.99625 -1.04584 -1.16615 3.03525 0.99316 -0.94065 -3.10651 1.11875 1.17397 -0.99189 -3.04981 -3.07700 1.04033 -1.01760 -0.94778 2.17385 1.12739 -2.03416 -3.10179 0.01984 0.94095 -2.17883 3.10395 -0.01583 -1.11799 2.04542 -3.13736 0.01055 -0.01869 3.12922 0.00138 -3.13891 3.13703 -0.00326 -3.13556 -1.04730 1.05899 1.07217 -3.12275 -1.01646 -1.06098 1.02728 3.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.003496 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.689449e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 11 12 12 12 10 11 10 4 5 13 14 6 15 16 7 17 18 8 19 20 8 21 22 9 10 23 12 24 25 26 27 28 1.4068 1.4943 1.2614 1.5459 1.5456 1.1099 1.1071 1.5563 1.1068 1.1083 1.5581 1.1083 1.1068 1.5234 1.1112 1.1053 1.5179 1.0985 1.1116 1.3716 1.4779 1.0978 1.526 1.105 1.1051 1.1054 1.1037 1.1038 -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 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 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 7 8 8 10 1 1 2 1 1 1 12 12 24 11 11 11 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 9 9 10 23 23 2 9 9 12 24 25 24 25 25 26 27 28 27 28 28 115.2389 111.0841 109.2354 110.1211 109.2402 110.2384 106.8171 111.1297 110.5943 109.4689 109.4366 109.0264 107.086 111.7656 109.514 110.4392 108.954 109.0722 106.9658 111.3629 108.0444 110.4115 108.678 110.945 107.2496 110.7841 110.9615 107.9183 111.2511 107.9657 107.8057 113.602 119.3089 127.0778 131.3347 118.1426 110.522 121.3681 115.8199 122.8119 106.78 108.4582 108.4299 112.5884 112.5275 107.9159 109.7685 110.9434 111.0251 108.2926 108.2718 108.4535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 10 10 10 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 5 5 21 21 22 22 6 6 7 7 8 8 23 23 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 10 10 11 11 11 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 2 9 12 24 25 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 9 7 9 7 9 6 9 6 9 6 9 10 23 10 23 1 2 1 2 26 27 28 26 27 28 26 27 0.2065 -179.7174 -179.8442 -58.2703 58.6703 -54.7522 -176.5094 65.7329 65.8175 -55.9397 -173.6974 -177.1705 61.0723 -56.6854 55.0358 -65.7984 176.6558 -65.531 173.6348 56.089 177.3863 56.552 -60.9938 53.9076 -65.3732 177.6263 176.3372 57.0564 -59.944 -66.8386 173.8805 56.8801 -53.9076 -178.0023 64.0915 67.2518 -56.8428 -174.749 -176.3129 59.5924 -58.3138 -54.301 124.5654 64.6019 -116.5317 -177.7163 1.1501 53.922 -124.839 177.8509 -0.9101 -64.0484 117.1907 -179.7625 0.5794 -1.0646 179.2774 0.0004 -179.9222 179.6784 -0.2442 -179.6027 -59.9545 60.7233 61.4755 -178.8764 -58.1985 -60.7505 58.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,3,4,5,6,7,9,8,10,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310671 0.000000 5.218389 5.856939 0.000000 5.021253 5.713107 1.529537 0.000000 4.110221 4.806811 1.529518 2.529506 0.000000 4.432884 4.635206 2.533407 1.529380 2.961367 0.000000 3.359460 3.449819 2.533464 2.961289 1.529321 2.542216 0.000000 3.089568 3.236454 2.914756 2.498058 2.498414 1.506224 1.506564 0.000000 2.287307 2.399942 4.178334 3.591056 3.591491 2.496793 2.497058 1.340823 0.000000 1.360265 1.220753 5.055802 4.792558 4.062215 3.849818 2.884304 2.438287 1.475266 0.000000 1.431501 2.728731 6.352694 6.343535 5.068571 5.806222 4.368610 4.397860 3.624581 2.360800 0.000000 2.398463 4.216986 6.834204 6.856328 5.578487 6.604569 5.257860 5.327061 4.667742 3.656372 1.513769 0.000000 5.920879 6.185644 1.096963 2.158355 2.158439 2.827104 2.827452 3.331251 4.668698 5.552600 7.030470 7.654444 0.000000 5.892948 6.783753 1.095737 2.160496 2.160510 3.476931 3.476958 3.904944 5.096248 5.921178 6.960503 7.237715 1.762671 0.000000 6.070289 6.676542 2.159647 1.095936 3.473770 2.159719 3.947812 3.442681 4.498616 5.789360 7.415323 7.912901 2.454571 2.503185 0.000000 4.712896 5.821290 2.156749 1.097514 2.822126 2.160252 3.385109 2.811078 3.621549 4.754251 6.024847 6.334016 3.058840 2.451882 1.762090 0.000000 3.663941 4.880221 2.157789 2.823990 1.097557 3.387096 2.160226 2.812700 3.623167 3.971695 4.574319 4.829970 3.059594 2.452654 3.820787 2.674463 0.000000 4.768097 5.328471 2.158464 3.473042 1.096086 3.947089 2.159762 3.443040 4.499601 4.747912 5.504280 5.971160 2.452690 2.502368 4.294636 3.818942 1.762408 0.000000 5.205702 4.976420 2.836606 2.160799 3.397633 1.097096 2.848525 2.130776 3.153229 4.418203 6.518493 7.444988 2.690449 3.832221 2.452774 3.062601 4.081015 4.204833 0.000000 4.670397 4.926517 3.473829 2.155533 3.942902 1.096340 3.486570 2.162728 2.629906 4.101092 6.091894 6.859190 3.824461 4.293429 2.500745 2.448018 4.186247 4.975885 1.761568 0.000000 2.809502 2.869019 3.464622 3.952104 2.141366 3.505204 1.093922 2.192691 2.675401 2.455551 3.545853 4.500865 3.806813 4.282010 4.983000 4.201099 2.447508 2.469055 3.858104 4.335798 0.000000 4.267656 3.820361 2.823373 3.382512 2.155887 2.834053 1.097844 2.124598 3.152495 3.551933 5.192164 6.201519 2.675651 3.820534 4.189387 4.067047 3.060120 2.451336 2.701804 3.835946 1.751579 0.000000 2.883071 3.016244 4.829825 3.930858 4.479853 2.757307 3.498729 2.130604 1.083339 2.196233 4.200109 5.158423 5.331081 5.710521 4.683681 3.861982 4.450381 5.457268 3.431597 2.433389 3.757529 4.087622 0.000000 2.072418 2.704332 7.215871 7.075632 5.990184 6.362514 5.120873 4.968103 3.977525 2.640883 1.095657 2.148028 7.848965 7.891237 8.117776 6.776969 5.562622 6.467945 7.030654 6.523439 4.326408 5.857319 4.362527 0.000000 2.072125 2.704484 6.294573 6.521931 4.884316 6.004970 4.157316 4.528830 3.976316 2.640639 1.095822 2.147964 6.865512 6.913789 7.611513 6.341058 4.524227 5.121686 6.594373 6.457762 3.167319 4.851538 4.738968 1.788450 0.000000 3.355756 4.848411 7.786868 7.898485 6.462121 7.638795 6.133045 6.314064 5.642981 4.499623 2.161317 1.093430 8.575052 8.167021 8.964383 7.396720 5.736892 6.734984 8.440376 7.919248 5.277419 7.015557 6.143925 2.497096 2.496819 0.000000 2.655128 4.641224 6.210009 6.379749 4.952267 6.355338 4.911974 5.157989 4.759438 3.942830 2.157836 1.095013 7.072585 6.489375 7.429851 5.827920 4.107257 5.268349 7.215632 6.715849 4.213254 5.896852 5.359843 3.062303 2.496370 1.780104 0.000000 2.655888 4.641563 7.128358 6.936449 6.029755 6.689381 5.738106 5.542066 4.761058 3.943520 2.157986 1.094992 8.016366 7.506775 7.940037 6.292545 5.213015 6.565504 7.610594 6.778657 5.128210 6.735916 5.036357 2.496543 3.062415 1.779998 1.758924 0.000000 1.5916333 0.4982533 0.4431813 -9.89118 -9.89053 -9.89026 -9.88914 -9.88722 -9.88674 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-0.00515 -0.03375 -0.01196 0.02963 -0.02492 -0.09318 -0.01702 -0.00339 0.01076 -0.13537 0.02646 -0.00763 -0.00051 0.00065 -0.00735 -0.00157 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13236 0.85925 0.95370 0.87447 1.09686 1.12655 1.22464 0.25616 0.27441 0.41531 1.13249 0.85917 0.97605 0.84213 1.21246 1.14162 1.04296 0.37262 0.34573 0.27835 1.17426 0.81426 0.72465 0.61084 0.88231 0.90966 0.88413 0.12231 0.17124 0.10993 1.17426 0.81425 0.72517 0.60751 0.91532 0.86859 0.89142 0.18255 0.08240 0.14385 1.17426 0.81424 0.72506 0.60793 0.87604 0.87846 0.92113 0.08613 0.12826 0.19926 1.17421 0.81417 0.72393 0.65861 0.88613 0.89321 0.92062 0.14679 0.14387 0.22758 1.17420 0.81414 0.72249 0.67896 0.93127 0.87941 0.89419 0.21377 0.11228 0.15053 1.17444 0.81399 0.76090 0.33932 0.91870 0.79878 0.84827 -0.14261 0.03243 -0.13004 1.17427 0.81398 0.74554 0.54879 0.89989 0.86518 0.89500 0.09469 0.25380 0.24263 1.17453 0.81380 0.80766 0.24104 0.89019 0.78718 0.81140 0.10432 0.10134 0.12568 1.17431 0.81427 0.74905 0.57251 0.76370 0.92649 0.93514 0.06055 0.09245 0.13988 1.17418 0.81434 0.72704 0.67125 0.92916 0.88709 0.92140 0.20916 0.14777 0.20115 0.51841 0.28658 0.51970 0.26511 0.51998 0.26994 0.51752 0.26859 0.51714 0.26790 0.52001 0.27062 0.51563 0.27004 0.51887 0.25625 0.52107 0.24714 0.51477 0.27229 0.51641 0.22834 0.51780 0.25720 0.51833 0.26171 0.51208 0.27379 0.51275 0.26023 0.51264 0.25783 0.7821 -2.1677 0.8813 2.4673 -64.9677 -75.9239 -73.5363 6.4742 -2.6662 5.3338 6.5083 -4.4479 -2.0604 6.4742 -2.6662 5.3338 -30.4524 6.3458 -0.0560 4.0023 -9.0310 5.3681 2.9664 4.6420 9.5169 -8.5619 -2428.7536 -704.6091 -344.5202 32.0555 -7.8303 -12.3637 10.3836 -3.5171 2.4673 -545.1933 -490.6212 -172.6614 13.1247 -10.9095 0.7661 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 0 152.1058 AuxInfo=1/0/N:12,11,3,4,5,6,7,9,8,10,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327588 0.000000 5.341982 6.508655 0.000000 5.346576 5.947677 1.545918 0.000000 4.111866 5.644413 1.545641 2.549119 0.000000 4.520537 4.889872 2.558593 1.556276 2.976914 0.000000 2.968128 4.519581 2.569544 2.993658 1.558067 2.544888 0.000000 3.005869 3.711700 2.966900 2.543590 2.531836 1.523362 1.517944 0.000000 2.444299 2.407429 4.252942 3.622851 3.679356 2.499520 2.587658 1.371610 0.000000 1.406831 1.261376 5.354237 4.952305 4.430513 3.938721 3.264527 2.596777 1.477925 0.000000 1.494263 2.714493 6.750700 6.812028 5.423420 6.004872 4.373194 4.496179 3.796930 2.450450 0.000000 2.424455 4.210228 6.990791 7.374650 5.521792 6.738165 4.645323 5.222897 4.863604 3.727828 1.525970 0.000000 5.802069 7.050982 1.109949 2.180011 2.179831 2.841283 2.851609 3.375505 4.740263 5.865964 7.216327 7.378871 0.000000 6.178436 7.364353 1.107127 2.189325 2.190583 3.520150 3.529562 3.973530 5.186494 6.236627 7.527625 7.683519 1.780105 0.000000 6.397755 6.852626 2.195156 1.106844 3.513226 2.189408 3.993557 3.493659 4.519468 5.919449 7.873478 8.457980 2.499953 2.544908 0.000000 5.314325 5.734635 2.181817 1.108311 2.835586 2.185167 3.409764 2.838044 3.624072 4.845400 6.707534 7.345101 3.093540 2.500348 1.781657 0.000000 4.000106 5.404475 2.182172 2.836757 1.108333 3.396260 2.185811 2.828027 3.684274 4.283818 5.213402 5.375495 3.093766 2.501769 3.851996 2.673666 0.000000 4.580187 6.401142 2.192897 3.512051 1.106792 3.976781 2.186213 3.480603 4.598789 5.166151 5.740986 5.539999 2.498295 2.543560 4.359776 3.849530 1.780250 0.000000 5.026274 5.530167 2.822467 2.174393 3.380377 1.111165 2.823448 2.153948 3.188901 4.556535 6.498254 7.132600 2.652350 3.832479 2.480656 3.087232 4.069654 4.197601 0.000000 4.940030 4.777478 3.518868 2.200793 3.980910 1.105290 3.500223 2.178552 2.595169 4.062915 6.364465 7.292904 3.848410 4.363050 2.532963 2.507775 4.223309 5.024562 1.784583 0.000000 2.156607 4.119632 3.525280 3.993577 2.204293 3.497720 1.098520 2.172484 2.744009 2.879438 3.425970 3.559353 3.852429 4.369080 5.036459 4.235775 2.513126 2.531575 3.824079 4.333642 0.000000 3.636164 5.192248 2.822991 3.381311 2.174640 2.807042 1.111640 2.140292 3.255347 3.964244 4.970629 5.121776 2.652867 3.833785 4.198021 4.069475 3.087666 2.483156 2.628980 3.812685 1.785869 0.000000 3.375298 2.546485 4.809336 3.850546 4.510129 2.659652 3.551538 2.122908 1.097751 2.127636 4.577500 5.791083 5.301348 5.704386 4.570016 3.767601 4.470624 5.507849 3.380336 2.277027 3.828725 4.137220 0.000000 2.121212 2.645402 7.138373 7.093428 5.836006 6.389309 4.961692 4.930106 4.090162 2.699664 1.105043 2.201163 7.738991 7.831412 8.158213 6.816838 5.424602 6.226951 7.028860 6.643191 4.077033 5.713180 4.732853 0.000000 2.120897 2.653153 7.428567 7.383237 6.189546 6.385729 4.962605 4.925357 4.088804 2.702187 1.105110 2.200462 7.803650 8.288400 8.396977 7.352939 6.089534 6.544679 6.780792 6.647690 4.094618 5.410337 4.730983 1.787098 0.000000 3.397058 4.842308 8.080828 8.459774 6.598331 7.811917 5.750730 6.291368 5.835423 4.585830 2.166007 1.105421 8.475107 8.746455 9.546632 8.390941 6.404496 6.574554 8.211627 8.324069 4.664082 6.206869 6.699224 2.551830 2.546354 0.000000 2.676548 4.642400 6.841645 7.328749 5.410316 6.625111 4.419041 5.152412 4.971058 4.009136 2.179649 1.103732 7.067247 7.594840 8.374709 7.463989 5.485072 5.325543 6.851357 7.263386 3.361654 4.662469 5.949069 3.115340 2.551725 1.790553 0.000000 2.684200 4.641571 6.536809 7.047529 5.013390 6.639374 4.429880 5.167537 4.980819 4.013852 2.180708 1.103772 7.007751 7.104182 8.146230 6.946275 4.746112 4.941233 7.108358 7.269254 3.352133 5.022901 5.958367 2.549571 3.115706 1.790351 1.791030 0.000000 1.6127083 0.4809469 0.3880245 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5111 LenP2D= 17333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.54D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.062182659182 -540.077504852613 -0.015322193432 -540.275646292059 -0.198141439446 -539.449883248380 0.825763043679 -540.291836465248 -0.841953216867 -540.378715592963 -0.086879127715 -540.380546358646 -0.001830765683 -540.380638750704 -0.000092392058 -540.380646601379 -0.000007850676 -540.380564222100 0.000082379279 -540.380564441962 -0.000000219862 -540.380564375700 0.000000066261 -540.380564499345 -0.000000123644 -540.380564507911 -0.000000008567 -540.380564508743 -0.000000000832 -540.380564508765 -0.000000000022 -540.380564508774 -0.000000000009 -540.380564509 17 5.384963116971e+02 -2.701751327667e+03 9.019929206820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07702716e-01 -8.52851173e-01 3.46718493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001808726 -0.014250755 0.012776353 -0.029117654 0.020222708 -0.034592047 0.000557940 -0.002361500 0.000934505 0.006219655 -0.003612557 0.000765931 0.004213918 -0.005557481 -0.001732354 -0.002496325 0.002211153 0.002494257 0.001387136 0.000039219 -0.001729990 0.007236151 -0.000176462 -0.001081881 0.000213109 0.006823940 0.002042453 0.034150824 0.002752266 0.029593498 -0.028285048 -0.014441081 -0.007774823 0.005762281 -0.002692928 0.006055335 0.004717771 0.003615020 -0.005629482 0.004158543 -0.006253274 0.000912513 0.006693702 0.001288845 0.003529722 -0.003876552 -0.002887530 0.004987276 -0.004268578 -0.003057813 0.004475624 -0.000286967 -0.004422539 -0.006165745 0.006052321 0.003705489 -0.005461965 -0.002501972 0.004666212 0.004220569 -0.008042044 0.002596753 -0.000123418 0.004813734 0.003376944 -0.006300822 0.000644088 0.005081672 0.007114549 -0.003994788 0.006621154 -0.003018531 -0.000905472 0.002905135 -0.007688826 -0.005869586 -0.001714513 -0.002707792 0.003277795 -0.005410571 -0.001956579 -0.002262709 0.000932497 0.006061669 0.034592047 0.009264618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.401315884964 -540.401357368553 -0.000041483589 -540.401412523038 -0.000055154485 -540.401412432925 0.000000090113 -540.401412603353 -0.000000170428 -540.401412656301 -0.000000052948 -540.401412666053 -0.000000009752 -540.401412666620 -0.000000000567 -540.401412666674 -0.000000000055 -540.401412666684 -0.000000000009 -540.401412667 10 5.376340372136e+02 -2.669513454242e+03 8.864891980082e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.793141 -18.743660 -10.015702 -9.949788 -9.929075 -9.905361 -9.902898 -9.899033 -9.896695 -9.895313 -9.893344 -9.893162 -0.990842 -0.911862 -0.767186 -0.711470 -0.691095 -0.674730 -0.634222 -0.574969 -0.553826 -0.533722 -0.503995 -0.485155 -0.443922 -0.427335 -0.415515 -0.401091 -0.388354 -0.379537 -0.375535 -0.363380 -0.355661 -0.348736 -0.343434 -0.338332 -0.320761 -0.314997 -0.302625 -0.299798 -0.288838 -0.275377 -0.262144 -0.244617 -0.223278 -0.213995 -0.074129 0.037586 0.060647 0.090748 0.095045 0.101390 0.103383 0.111078 0.112602 0.119617 0.130029 0.145634 0.149689 0.159230 0.164264 0.166431 0.179990 0.182670 0.186320 0.192726 0.193278 0.197475 0.200943 0.210952 0.217212 0.221601 0.237937 0.248994 0.259662 0.267785 0.272452 0.276104 0.284625 0.292739 0.298225 0.302023 0.313662 0.320249 0.342739 0.350253 0.356231 0.369246 0.382768 0.400247 0.412325 0.425916 0.433956 0.443566 0.459172 0.463886 0.480892 0.492401 0.499528 0.506231 0.528820 0.549413 0.598775 0.611870 0.666946 0.697188 0.719328 0.734495 0.758297 0.804738 0.836718 0.848042 0.870925 0.875899 0.924895 0.945627 0.959219 0.969619 0.983468 1.003991 1.022009 1.046622 1.058740 1.067168 1.085374 1.094905 1.102199 1.104272 1.142776 1.159464 1.165033 1.227684 1.263908 1.272420 1.299762 1.350073 1.386387 1.456586 1.683424 1.746589 22.350352 22.490636 22.514128 22.568274 22.609389 22.620100 22.636306 22.657831 22.694881 22.739768 41.520285 41.564799 29.115893 29.117286 15.956879 15.959833 15.956712 15.953806 15.956802 15.958485 15.958598 15.958431 15.956641 15.956072 2.475379 2.806101 1.370244 1.512197 1.515551 1.407930 1.555843 1.554992 1.406417 1.497408 1.506463 1.404459 1.117184 1.096239 1.165511 1.083036 1.824809 1.098452 1.313941 1.354132 1.420591 1.269870 1.346392 1.198687 1.361662 1.203881 1.443366 1.449736 1.222171 1.356483 1.570987 2.264127 1.385468 2.451872 1.867351 1.915685 2.156860 1.136515 1.070781 1.021900 1.023078 1.151859 1.117461 1.249442 1.137998 1.044281 1.143396 1.239813 1.475442 1.166771 1.396818 1.469327 1.319907 1.318020 1.269633 1.324706 1.651720 1.159385 1.096423 1.439838 1.476180 1.389860 1.280809 1.609259 1.426484 1.454325 1.513616 1.282398 1.550313 1.331167 1.563507 1.358831 1.511161 1.571697 1.780352 1.458301 1.557524 2.370925 1.796625 2.250317 2.320168 2.199575 2.427580 2.458814 2.270004 2.371719 2.203726 2.217068 2.158805 2.404799 2.569538 1.727016 1.951543 2.172180 2.068267 2.270948 2.385398 2.429534 2.768213 2.962901 2.993540 2.848927 2.911007 3.114928 3.014172 2.941778 2.950183 3.012760 2.964774 2.809827 2.871235 2.483041 2.626680 2.651533 2.690347 2.700157 2.744989 2.788503 2.722287 2.655333 2.765514 2.657975 2.822786 2.800509 2.833467 2.869836 5.067227 5.400537 57.412446 57.408028 57.413318 57.401108 57.410192 57.381598 57.391254 57.363601 57.392650 57.396475 105.849740 105.840801 5.376340372136D+02 PT2688.700S Tue Jun 6 23:19:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.213710 -0.203577 -0.403585 -0.405325 -0.410774 -0.589135 -0.571235 0.585824 -0.533765 0.142860 -0.228359 -0.682525 0.195003 0.215191 0.210079 0.213883 0.214957 0.209368 0.214322 0.224884 0.231792 0.212939 0.255252 0.224995 0.219956 0.214130 0.227017 0.229536 0.00000 -9.90536 -9.90290 -9.89903 -9.89669 -9.89531 -9.89334 -9.89316 -0.99084 -0.91186 -0.76719 -0.71147 -0.69110 -0.67473 -0.63422 -0.57497 -0.55383 -0.53372 -0.50399 -0.48515 -0.44392 -0.42733 -0.41551 -0.40109 -0.38835 -0.37954 -0.37554 -0.36338 -0.35566 -0.34874 -0.34343 -0.33833 -0.32076 -0.31500 -0.30263 -0.29980 -0.28884 -0.27538 -0.26214 -0.24462 -0.22328 -0.21400 -0.07413 0.03759 0.06065 0.09075 0.09504 0.10139 0.10338 0.11108 0.11260 0.11962 0.13003 0.14563 0.14969 0.15923 0.16426 0.16643 0.17999 0.18267 0.18632 0.19273 0.19328 0.19748 0.20094 0.21095 0.21721 0.22160 0.23794 0.24899 0.25966 0.26779 0.27245 0.27610 0.28463 0.29274 0.29823 0.30202 0.31366 0.32025 0.34274 0.35025 0.35623 0.36925 0.38277 0.40025 0.41233 0.42592 0.43396 0.44357 0.45917 0.46389 0.48089 0.49240 0.49953 0.50623 0.52882 0.54941 0.59878 0.61187 0.66695 0.69719 0.71933 0.73449 0.75830 0.80474 0.83672 0.84804 0.87092 0.87590 0.92489 0.94563 0.95922 0.96962 0.98347 1.00399 1.02201 1.04662 1.05874 1.06717 1.08537 1.09491 1.10220 1.10427 1.14278 1.15946 1.16503 1.22768 1.26391 1.27242 1.29976 1.35007 1.38639 1.45659 1.68342 1.74659 22.35035 22.49064 22.51413 22.56827 22.60939 22.62010 22.63631 22.65783 22.69488 22.73977 41.52029 41.56480 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 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 -18.79314 -18.74366 -10.01570 -9.94979 -9.92908 -9.90536 -9.90290 -9.89903 -9.89669 -9.89531 -9.89334 -9.89316 -0.99084 -0.91186 -0.76719 -0.71147 -0.69110 -0.67473 -0.63422 -0.57497 -0.55383 -0.53372 -0.50399 -0.48515 -0.44392 -0.42733 -0.41551 -0.40109 -0.38835 -0.37954 -0.37554 -0.36338 -0.35566 -0.34874 -0.34343 -0.33833 -0.32076 -0.31500 -0.30263 -0.29980 -0.28884 -0.27538 -0.26214 -0.24462 -0.22328 -0.21400 -0.07413 0.03759 0.06065 0.09075 0.09504 0.10139 0.10338 0.11108 0.11260 0.11962 0.13003 0.14563 0.14969 0.15923 0.16426 0.16643 0.17999 0.18267 0.18632 0.19273 0.19328 0.19748 0.20094 0.21095 0.21721 0.22160 0.23794 0.24899 0.25966 0.26779 0.27245 0.27610 0.28463 0.29274 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-0.06381 -0.07607 -0.10212 0.00848 -0.17862 0.21613 -0.35488 0.03514 -0.05942 0.98564 0.18941 0.58385 -0.84053 -0.20981 -0.49131 0.08565 -0.09710 0.88136 -0.55394 -0.50723 1.79095 0.61179 -0.68291 -0.06336 -0.04252 -0.09642 0.05568 -0.03067 -0.17804 -0.08461 -0.21780 0.17143 -0.16826 -0.04729 0.02554 -0.00286 0.09706 -0.02016 -0.08046 -0.03628 0.01445 -0.00836 -0.13453 -0.00538 0.00115 -0.00527 0.00015 -0.00228 -0.00637 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13242 0.85927 0.95124 0.89854 1.04985 1.12716 1.23468 0.27159 0.32395 0.44447 1.13254 0.85916 0.97471 0.86214 1.20154 1.13627 1.03517 0.34875 0.35924 0.36261 1.17430 0.81428 0.72355 0.62529 0.87537 0.87487 0.90351 0.11858 0.10824 0.17393 1.17431 0.81427 0.72432 0.62534 0.89538 0.85712 0.89674 0.16196 0.06399 0.18216 1.17431 0.81427 0.72436 0.62352 0.85283 0.88400 0.91150 0.05364 0.15545 0.20450 1.17427 0.81418 0.72269 0.68221 0.86436 0.89808 0.91170 0.10866 0.16879 0.22449 1.17423 0.81415 0.71998 0.69567 0.94578 0.85381 0.88762 0.21296 0.10794 0.16936 1.17455 0.81393 0.76535 0.38308 0.91082 0.86463 0.74112 -0.12168 -0.15711 0.06640 1.17435 0.81400 0.74534 0.59183 0.87668 0.90952 0.84342 0.11546 0.21741 0.24895 1.17464 0.81386 0.80590 0.24984 0.91826 0.77215 0.75179 0.03890 0.07673 0.14204 1.17444 0.81422 0.75023 0.59442 0.67869 0.92749 0.96696 0.04921 0.09490 0.17110 1.17422 0.81436 0.72584 0.68347 0.92394 0.87722 0.91784 0.21179 0.14419 0.20634 0.51304 0.29772 0.51449 0.27226 0.51490 0.27675 0.51288 0.27671 0.51290 0.27786 0.51496 0.27712 0.50925 0.28141 0.51493 0.26121 0.50957 0.20233 0.50883 0.29291 0.51075 0.24499 0.51292 0.25886 0.51293 0.25887 0.50756 0.27984 0.50895 0.26361 0.50906 0.26446 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293175 -0.272135 -0.391934 -0.395593 -0.398365 -0.569442 -0.581504 0.558913 -0.536939 0.255886 -0.221674 -0.679218 0.189239 0.213248 0.208351 0.210404 0.209240 0.207919 0.209336 0.223864 0.288100 0.198259 0.244266 0.228225 0.228194 0.212606 0.227444 0.226486 0.00000 7.50622396e-01 -9.58998539e-01 -5.56468864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9079 -2.4375 -1.4144 3.4033 -66.1692 -76.1573 -74.6117 8.8411 3.8707 -2.9047 6.1435 -3.8446 -2.2990 8.8411 3.8707 -2.9047 -19.5083 8.9095 -35.3357 14.3291 -17.1970 -21.6555 5.9632 0.4618 -15.5240 10.5634 -2674.5316 -785.9971 -257.6046 84.6373 19.5880 34.3624 -111.4473 -8.3226 -110.5289 -624.7324 -524.8961 -180.9262 -64.4168 20.7276 14.3069 0 -540.4014127 6.316E-9 2.095E-5 4.5675581,-2.8583419,-1.7092161,6.5731077,2.8777955,-2.1595973 C01 [X(C10H16O2)] 0.7506224 -0.9589985 -0.5564689 @ -0.000090298 -0.000053460 0.000015223 -0.000019995 0.000027371 0.000015881 0.000006543 0.000001549 0.000007690 0.000026609 -0.000024539 0.000003714 -0.000017383 -0.000004000 -0.000001612 -0.000029488 0.000016092 -0.000016545 -0.000016724 -0.000024963 -0.000001945 0.000037386 0.000043192 -0.000014494 -0.000009252 -0.000035663 0.000009952 0.000082993 0.000014971 -0.000009496 0.000068017 0.000011866 -0.000026640 0.000005568 0.000019163 -0.000004553 -0.000005578 -0.000001801 -0.000010283 -0.000004019 -0.000003264 -0.000011544 -0.000003973 -0.000010324 0.000004417 -0.000004386 -0.000006360 -0.000001612 0.000001405 -0.000004113 -0.000005135 -0.000000607 -0.000000779 -0.000001258 0.000001357 -0.000009598 0.000007576 0.000008564 -0.000002050 -0.000005136 0.000003879 0.000008957 0.000001664 0.000002841 0.000002525 0.000000796 -0.000013570 0.000001473 0.000006762 -0.000009506 0.000006162 0.000009160 -0.000001284 0.000013139 0.000014241 -0.000002755 0.000001218 0.000008442 -0.000014106 0.000007023 0.000002774 -0.000002236 0.000006214 0.000001961 152.1058 AuxInfo=1/0/N:12,11,3,4,5,6,7,9,8,10,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000073776 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,3,4,5,6,7,9,8,10,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3714.inp" -scrdir="/scratch/" chk=000073776-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 000073776 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000456 0.000079 0.051758 0.017820 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.483671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.9888120145 152 352 152 46 46 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:12,11,3,4,5,6,7,9,8,10,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327588 0.000000 5.341982 6.508655 0.000000 5.346575 5.947677 1.545917 0.000000 4.111866 5.644414 1.545641 2.549118 0.000000 4.520537 4.889872 2.558592 1.556276 2.976914 0.000000 2.968128 4.519581 2.569544 2.993657 1.558067 2.544888 0.000000 3.005868 3.711700 2.966900 2.543590 2.531836 1.523363 1.517944 0.000000 2.444299 2.407429 4.252942 3.622850 3.679356 2.499520 2.587658 1.371609 0.000000 1.406831 1.261376 5.354237 4.952305 4.430513 3.938721 3.264527 2.596776 1.477925 0.000000 1.494263 2.714494 6.750700 6.812027 5.423420 6.004872 4.373194 4.496178 3.796930 2.450450 0.000000 2.424455 4.210228 6.990792 7.374649 5.521792 6.738165 4.645323 5.222897 4.863604 3.727829 1.525970 0.000000 5.802069 7.050982 1.109948 2.180011 2.179830 2.841283 2.851609 3.375506 4.740262 5.865964 7.216326 7.378871 0.000000 6.178436 7.364354 1.107128 2.189325 2.190583 3.520150 3.529562 3.973531 5.186495 6.236627 7.527625 7.683520 1.780105 0.000000 6.397756 6.852626 2.195156 1.106845 3.513226 2.189408 3.993557 3.493660 4.519468 5.919449 7.873478 8.457981 2.499953 2.544908 0.000000 5.314325 5.734635 2.181817 1.108312 2.835586 2.185167 3.409764 2.838044 3.624071 4.845399 6.707533 7.345101 3.093541 2.500348 1.781658 0.000000 4.000106 5.404476 2.182172 2.836757 1.108332 3.396260 2.185811 2.828027 3.684274 4.283818 5.213401 5.375495 3.093766 2.501769 3.851996 2.673666 0.000000 4.580187 6.401142 2.192897 3.512050 1.106792 3.976780 2.186212 3.480603 4.598789 5.166151 5.740985 5.539999 2.498295 2.543560 4.359776 3.849530 1.780249 0.000000 5.026274 5.530167 2.822467 2.174393 3.380376 1.111165 2.823448 2.153949 3.188900 4.556534 6.498254 7.132601 2.652350 3.832479 2.480656 3.087232 4.069654 4.197600 0.000000 4.940030 4.777479 3.518868 2.200793 3.980910 1.105290 3.500223 2.178553 2.595169 4.062915 6.364465 7.292904 3.848409 4.363050 2.532963 2.507774 4.223309 5.024561 1.784583 0.000000 2.156607 4.119633 3.525280 3.993577 2.204293 3.497720 1.098519 2.172484 2.744010 2.879439 3.425970 3.559354 3.852428 4.369080 5.036459 4.235775 2.513126 2.531574 3.824079 4.333642 0.000000 3.636163 5.192248 2.822991 3.381311 2.174640 2.807042 1.111640 2.140292 3.255346 3.964244 4.970629 5.121775 2.652868 3.833786 4.198021 4.069475 3.087666 2.483155 2.628980 3.812685 1.785868 0.000000 3.375298 2.546484 4.809337 3.850546 4.510130 2.659653 3.551538 2.122909 1.097752 2.127636 4.577501 5.791084 5.301349 5.704387 4.570016 3.767600 4.470625 5.507849 3.380337 2.277027 3.828726 4.137220 0.000000 2.121213 2.645402 7.138373 7.093428 5.836006 6.389310 4.961692 4.930106 4.090163 2.699664 1.105043 2.201163 7.738991 7.831413 8.158214 6.816838 5.424603 6.226952 7.028860 6.643191 4.077034 5.713180 4.732854 0.000000 2.120897 2.653153 7.428566 7.383236 6.189546 6.385728 4.962605 4.925356 4.088804 2.702187 1.105110 2.200463 7.803650 8.288400 8.396976 7.352938 6.089533 6.544678 6.780792 6.647690 4.094618 5.410336 4.730983 1.787097 0.000000 3.397058 4.842308 8.080828 8.459773 6.598331 7.811917 5.750730 6.291368 5.835423 4.585831 2.166007 1.105421 8.475107 8.746456 9.546632 8.390941 6.404496 6.574554 8.211627 8.324069 4.664082 6.206869 6.699225 2.551830 2.546354 0.000000 2.676548 4.642400 6.841645 7.328748 5.410316 6.625111 4.419040 5.152411 4.971058 4.009136 2.179649 1.103732 7.067247 7.594840 8.374709 7.463988 5.485071 5.325543 6.851357 7.263385 3.361654 4.662468 5.949069 3.115340 2.551725 1.790552 0.000000 2.684201 4.641571 6.536810 7.047529 5.013390 6.639374 4.429880 5.167537 4.980819 4.013853 2.180708 1.103772 7.007751 7.104183 8.146231 6.946274 4.746112 4.941233 7.108359 7.269254 3.352134 5.022901 5.958367 2.549571 3.115706 1.790350 1.791030 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:12,11,3,4,5,6,7,9,8,10,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6127081 0.4809470 0.3880245 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= 5460 NPrTT= 27328 LenC2= 5111 LenP2D= 17333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.54D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.103185591360 -540.081787564888 0.021398026473 -540.265173981120 -0.183386416232 -539.682223689940 0.582950291180 -540.353560820595 -0.671337130655 -540.397501908944 -0.043941088349 -540.401037788688 -0.003535879744 -540.401218413350 -0.000180624662 -540.401235632574 -0.000017219224 -540.401436498989 -0.000200866415 -540.401436746498 -0.000000247509 -540.401436661491 0.000000085008 -540.401436958863 -0.000000297372 -540.401436979560 -0.000000020696 -540.401436981403 -0.000000001843 -540.401436981573 -0.000000000170 -540.401436981590 -0.000000000017 -540.401436982 17 5.376339788026e+02 -2.669513292065e+03 8.864890642659e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 2.36D+02 1.25D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 7.62D+01 1.71D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 2.15D-01 4.71D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 8.82D-05 7.88D-04. 39 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 5.68D-09 6.87D-06. 4 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 1.71D-13 4.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.727 7.979 117.032 5.165 3.231 81.697 245.194 42.488 208.225 21.986 17.316 139.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1085.300S Tue Jun 6 23:23:57 2017 -18.79314 -18.74365 -10.01571 -9.94979 -9.92908 -9.90537 -9.90291 -9.89904 -9.89670 -9.89531 -9.89334 -9.89317 -0.99084 -0.91186 -0.76719 -0.71147 -0.69110 -0.67473 -0.63422 -0.57497 -0.55383 -0.53372 -0.50400 -0.48515 -0.44393 -0.42734 -0.41552 -0.40109 -0.38835 -0.37954 -0.37554 -0.36338 -0.35566 -0.34874 -0.34344 -0.33833 -0.32076 -0.31500 -0.30263 -0.29980 -0.28884 -0.27538 -0.26214 -0.24462 -0.22328 -0.21399 -0.07413 0.03759 0.06065 0.09075 0.09503 0.10139 0.10338 0.11107 0.11260 0.11961 0.13003 0.14564 0.14968 0.15923 0.16426 0.16643 0.17999 0.18267 0.18632 0.19273 0.19328 0.19747 0.20094 0.21094 0.21720 0.22159 0.23792 0.24899 0.25965 0.26777 0.27245 0.27612 0.28462 0.29273 0.29822 0.30203 0.31366 0.32025 0.34273 0.35025 0.35622 0.36924 0.38277 0.40024 0.41233 0.42590 0.43396 0.44356 0.45917 0.46389 0.48089 0.49239 0.49952 0.50622 0.52881 0.54942 0.59876 0.61186 0.66693 0.69717 0.71927 0.73450 0.75831 0.80473 0.83671 0.84804 0.87092 0.87590 0.92489 0.94562 0.95922 0.96962 0.98345 1.00398 1.02201 1.04662 1.05874 1.06717 1.08537 1.09490 1.10220 1.10428 1.14277 1.15947 1.16503 1.22770 1.26390 1.27241 1.29975 1.35007 1.38638 1.45659 1.68341 1.74659 22.35035 22.49064 22.51413 22.56827 22.60938 22.62011 22.63630 22.65783 22.69487 22.73976 41.52029 41.56480 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293108 -0.272116 -0.391941 -0.395336 -0.398506 -0.569608 -0.581188 0.558763 -0.536915 0.255847 -0.221697 -0.679256 0.189223 0.213248 0.208310 0.210338 0.209275 0.207942 0.209389 0.223878 0.288006 0.198211 0.244250 0.228239 0.228191 0.212612 0.227450 0.226495 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 C C C C C C C C C C -0.293108 -0.272116 0.010531 0.023312 0.018712 -0.136341 -0.094971 0.558763 -0.292665 0.255847 0.234733 -0.012698 0.00000 7.55385314e-01 1.08733037e+00 2.00515720e-01 1.55726510e+02 7.97871511e+00 1.17032218e+02 5.16529958e+00 3.23100419e+00 8.16966256e+01 -14.1375 -0.0002 0.0003 0.0004 3.2296 11.8261 24.8277 55.6392 68.1115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2542 55.6290 68.1059 92.4990 109.5905 161.2780 215.7625 246.0963 263.9784 285.6190 317.4122 352.9004 372.1137 421.2071 469.5042 496.8410 649.9743 666.1435 688.0571 765.4139 781.4514 797.9668 806.5239 849.0892 852.7354 879.6122 898.1470 927.0716 932.6298 984.2861 1029.4089 1037.2333 1079.3184 1090.6680 1102.3781 1111.0989 1125.5650 1134.4404 1172.5815 1231.8018 1245.3633 1248.0823 1253.2349 1266.6425 1305.7801 1311.0135 1327.6906 1343.4501 1344.0861 1356.8742 1374.3541 1397.6251 1455.4227 1461.9479 1463.0589 1464.0897 1472.3545 1473.9907 1476.5713 1486.8995 1580.2116 1655.6839 2952.4227 2959.0403 2967.2511 2979.3471 2980.6888 2992.7403 3009.0012 3030.2512 3038.1404 3043.1461 3050.0206 3065.8933 3089.2076 3103.4338 3111.5458 3125.4658 3.1063 3.2590 3.1985 3.2828 2.6525 2.5056 2.1382 2.2060 1.8521 2.3745 3.5359 2.6288 3.1456 3.0040 1.6715 3.6321 2.8607 4.4701 4.2732 3.8843 1.4886 1.1002 3.6189 2.3200 1.5484 1.6657 2.4772 2.9016 1.4520 2.6217 2.6576 2.0656 1.2049 1.5146 1.8675 2.2250 1.9316 1.4613 1.9231 1.4086 1.1439 1.8442 1.4168 1.3527 1.3160 1.3440 1.3175 1.5687 1.4810 1.4490 1.5628 1.2705 1.0948 1.0860 1.0711 1.0633 1.0795 1.0625 1.0963 1.0710 9.0399 7.6076 1.0670 1.0671 1.0625 1.0619 1.0612 1.0356 1.0582 1.0966 1.0995 1.0993 1.1035 1.1062 1.0985 1.1027 1.0910 1.0886 0.0010 0.0059 0.0087 0.0165 0.0188 0.0384 0.0586 0.0787 0.0760 0.1141 0.2099 0.1929 0.2566 0.3140 0.2171 0.5282 0.7121 1.1687 1.1919 1.3408 0.5356 0.4127 1.3869 0.9855 0.6634 0.7593 1.1774 1.4693 0.7441 1.4965 1.6593 1.3093 0.8270 1.0615 1.3371 1.6184 1.4418 1.1080 1.5579 1.2593 1.0453 1.6926 1.3111 1.2786 1.3220 1.3610 1.3683 1.6682 1.5764 1.5718 1.7392 1.4622 1.3664 1.3676 1.3509 1.3429 1.3788 1.3601 1.4083 1.3951 13.2998 12.2871 5.4797 5.5048 5.5117 5.5539 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