Gaussian 09 GINC-KIMIK2063 CBGUSER 000093772 EM64L-G09RevD.01 30-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 140.0951 0 1 AuxInfo=1/0/N:11,7,8,4,6,5,10,9,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s2s6s9;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9624.inp" -scrdir="/scratch/" chk=000093772.chk nprocshared=4 mem=3GB #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 000093772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 9 10 4 6 7 8 5 12 13 9 11 14 10 15 16 17 18 19 20 21 22 10 23 24 25 1.2234 1.2231 1.5432 1.5366 1.5409 1.5403 1.5312 1.0981 1.0992 1.5142 1.5278 1.0963 1.5048 1.0971 1.0967 1.0958 1.0959 1.0958 1.0958 1.0943 1.0962 1.5074 1.0957 1.0951 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 9 9 11 3 3 3 10 10 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 5 2 2 6 5 5 5 23 23 24 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 5 12 13 12 13 13 9 11 14 11 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 10 10 6 9 9 23 24 25 24 25 25 109.3418 108.7173 111.459 108.8117 110.4112 108.0378 113.4961 109.6972 108.8968 109.1522 109.0652 106.2789 111.3245 110.2993 109.7929 110.6674 106.8143 107.8184 113.2946 110.6565 110.3355 106.6641 108.2747 107.3723 111.141 111.1768 111.3076 107.7711 107.6569 107.6106 110.9724 112.389 110.9348 107.732 107.5787 107.0093 125.1045 117.2907 117.4437 124.0466 118.0195 117.7485 111.3102 110.9284 110.9277 108.2667 107.4868 107.7695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 4 4 11 11 14 14 4 4 4 9 9 9 14 14 14 3 3 15 15 16 16 1 1 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 5 12 13 5 12 13 5 12 13 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 11 14 9 11 14 9 11 14 1 10 1 10 1 10 23 24 25 23 24 25 23 24 25 2 9 2 9 2 9 2 6 2 6 -58.9446 178.6704 62.7424 -177.6144 60.0007 -55.9273 63.4078 -58.9771 -174.9051 51.286 -68.4485 172.8645 169.8971 50.1625 -68.5245 -71.6917 168.5738 49.8868 -61.3538 178.597 58.6388 179.6435 59.5943 -60.3639 59.7484 -60.3009 179.741 55.4226 -65.2857 174.9568 177.1574 56.4491 -63.3085 -63.9594 175.3322 55.5747 52.1933 175.4486 -65.8746 174.8795 -61.8652 56.8116 -69.3997 53.8556 172.5324 145.992 -38.7623 22.9473 -161.8071 -94.1592 81.0864 -63.7442 56.879 176.6193 59.893 -179.4838 -59.7435 176.3796 -62.9972 56.7431 144.7719 -40.2847 -93.2369 81.7066 22.0449 -163.0117 25.0706 -150.1841 -150.5535 34.1918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4335 LenP2D= 15454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.53D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00189 0.00237 0.00249 0.00640 0.00657 0.01580 0.01834 0.03606 0.03628 0.04364 0.04526 0.04770 0.04811 0.04959 0.05276 0.05395 0.05465 0.05514 0.05531 0.05588 0.05617 0.06437 0.07030 0.08544 0.08677 0.09363 0.10150 0.13101 0.14103 0.15609 0.15907 0.15982 0.16000 0.16001 0.16004 0.16023 0.16060 0.16193 0.16379 0.18486 0.22308 0.25058 0.25580 0.27479 0.27894 0.28537 0.28679 0.29384 0.29737 0.30886 0.31016 0.32764 0.33464 0.33828 0.33926 0.34056 0.34080 0.34109 0.34143 0.34147 0.34154 0.34163 0.34200 0.34257 0.34375 0.36498 0.88693 0.94396 RFO step: Lambda=-6.99624261D-08. 1 2 3 0.00138045 0.00000311 0.00000000 0.00000301 0.00000021 0.00000021 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 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 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 2.37399 2.37417 2.94548 2.96029 2.92842 2.93327 2.94776 2.09280 2.09764 2.89469 2.90965 2.10309 2.87482 2.10047 2.08820 2.09019 2.08962 2.09051 2.08994 2.08896 2.08925 2.93143 2.08780 2.08787 2.08439 1.89979 1.90402 1.94218 1.89980 1.91430 1.90327 2.00448 1.90663 1.90265 1.89053 1.89250 1.86183 1.91439 1.96759 1.87147 1.95857 1.84486 1.90074 1.95881 1.88958 1.94559 1.87879 1.90483 1.88349 1.93233 1.93736 1.94289 1.88037 1.88378 1.88479 1.92947 1.96739 1.92808 1.88407 1.88261 1.86907 2.16838 2.10959 2.00519 2.16899 2.11474 1.99943 1.93224 1.92765 1.94072 1.89284 1.87186 1.89685 -0.98429 -3.11194 1.14290 -3.05512 1.10041 -0.92793 1.12736 -1.00029 -3.02864 0.93075 -1.14043 3.07365 3.00423 0.93305 -1.13606 -1.19791 3.01409 0.94499 -1.08954 3.10609 1.00594 3.12282 1.03526 -1.06488 1.03490 -1.05265 3.13038 1.00551 -1.10490 3.08802 3.10864 0.99822 -1.09204 -1.09563 3.07713 0.98687 0.93038 3.12649 -1.06494 3.06675 -1.02033 1.07143 -1.20231 0.99380 3.08556 2.30745 -0.82505 0.10620 -3.02630 -1.96340 1.18729 -1.05146 1.04532 -3.13047 1.12061 -3.06580 -0.95840 -3.12624 -1.02947 1.07793 2.25376 -0.88119 -1.95190 1.19634 0.08801 -3.04694 0.85557 -2.29244 -2.29478 0.84039 -0.00003 -0.00008 0.00001 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00008 -0.00003 0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00001 -0.00015 0.00009 -0.00015 0.00000 -0.00007 -0.00007 -0.00007 0.00007 -0.00010 0.00003 -0.00004 -0.00003 -0.00007 -0.00005 -0.00004 -0.00005 -0.00004 -0.00015 -0.00009 -0.00004 -0.00007 -0.00003 -0.00008 0.00006 -0.00006 0.00009 0.00001 -0.00018 0.00005 0.00006 0.00004 0.00006 -0.00002 0.00016 0.00011 -0.00008 -0.00006 -0.00013 -0.00001 0.00009 -0.00003 0.00013 -0.00011 0.00000 -0.00010 0.00002 -0.00008 -0.00004 0.00000 0.00005 0.00006 0.00012 -0.00006 0.00000 0.00001 -0.00005 -0.00001 0.00008 -0.00008 0.00000 0.00005 0.00000 -0.00006 0.00002 -0.00007 -0.00010 0.00009 0.00002 0.00005 -0.00006 -0.00002 -0.00006 0.00007 0.00011 0.00007 0.00007 0.00011 0.00007 0.00012 0.00022 0.00028 -0.00003 0.00008 0.00013 0.00000 0.00011 0.00017 -0.00043 -0.00040 -0.00038 -0.00032 -0.00028 -0.00027 -0.00040 -0.00037 -0.00035 -0.00011 -0.00016 -0.00010 -0.00004 -0.00009 -0.00003 -0.00005 -0.00010 -0.00004 0.00007 0.00019 0.00019 0.00004 0.00016 0.00015 0.00007 0.00019 0.00019 -0.00022 0.00001 -0.00043 -0.00021 -0.00030 -0.00008 -0.00390 -0.00382 -0.00388 -0.00365 -0.00357 -0.00363 -0.00386 -0.00378 -0.00384 -0.00014 0.00008 -0.00019 0.00002 -0.00037 -0.00015 0.00022 0.00000 0.00000 -0.00021 0.00000 -0.00003 0.00014 -0.00008 0.00015 -0.00011 0.00002 -0.00003 0.00002 -0.00019 0.00001 0.00003 -0.00006 0.00003 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00011 0.00002 -0.00001 0.00005 0.00000 0.00020 0.00000 0.00002 -0.00014 -0.00007 0.00012 0.00001 -0.00013 -0.00011 0.00011 -0.00002 -0.00004 0.00011 -0.00005 -0.00003 -0.00005 0.00005 0.00005 -0.00011 -0.00010 0.00002 0.00016 -0.00002 0.00002 0.00012 0.00004 -0.00007 -0.00006 -0.00006 -0.00014 0.00008 -0.00007 0.00006 0.00006 0.00003 0.00000 0.00004 -0.00004 0.00007 0.00004 -0.00011 0.00003 0.00002 0.00014 -0.00001 -0.00010 -0.00009 0.00043 0.00048 0.00057 0.00030 0.00035 0.00043 0.00026 0.00031 0.00040 -0.00020 -0.00018 -0.00003 0.00005 0.00007 0.00022 -0.00011 -0.00009 0.00006 0.00053 0.00052 0.00049 0.00040 0.00039 0.00036 0.00060 0.00059 0.00056 -0.00001 -0.00004 -0.00008 -0.00010 -0.00013 -0.00017 -0.00021 -0.00023 -0.00027 -0.00018 -0.00017 -0.00007 -0.00016 -0.00015 -0.00006 -0.00018 -0.00017 -0.00008 0.00001 -0.00028 -0.00008 -0.00038 -0.00009 -0.00038 -0.00128 -0.00126 -0.00126 -0.00127 -0.00125 -0.00126 -0.00132 -0.00130 -0.00131 -0.00025 -0.00028 -0.00034 -0.00037 -0.00027 -0.00030 0.00021 0.00024 0.00049 0.00052 0.00000 -0.00004 0.00007 -0.00009 -0.00001 -0.00003 -0.00013 -0.00003 -0.00005 -0.00026 -0.00005 0.00010 -0.00015 0.00005 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00002 -0.00026 -0.00007 -0.00004 -0.00002 -0.00002 0.00011 0.00006 -0.00004 -0.00004 -0.00006 -0.00006 0.00006 -0.00006 -0.00007 0.00017 -0.00004 0.00012 0.00022 -0.00012 -0.00010 -0.00018 0.00003 0.00014 -0.00013 0.00003 -0.00010 0.00016 -0.00011 0.00004 0.00004 0.00000 -0.00006 -0.00002 0.00000 -0.00002 0.00002 -0.00008 0.00006 0.00000 0.00002 0.00008 -0.00004 -0.00004 0.00012 0.00004 -0.00016 0.00005 -0.00005 0.00004 0.00008 -0.00008 -0.00005 0.00037 0.00046 0.00050 0.00036 0.00046 0.00050 0.00033 0.00042 0.00047 -0.00008 0.00004 0.00025 0.00002 0.00014 0.00035 -0.00011 0.00002 0.00022 0.00010 0.00012 0.00010 0.00008 0.00011 0.00009 0.00020 0.00022 0.00020 -0.00012 -0.00020 -0.00018 -0.00014 -0.00022 -0.00020 -0.00026 -0.00033 -0.00031 -0.00010 0.00002 0.00012 -0.00012 0.00001 0.00010 -0.00011 0.00002 0.00011 -0.00021 -0.00028 -0.00052 -0.00059 -0.00039 -0.00046 -0.00518 -0.00507 -0.00514 -0.00492 -0.00482 -0.00488 -0.00518 -0.00508 -0.00514 -0.00039 -0.00020 -0.00054 -0.00035 -0.00064 -0.00045 0.00042 0.00024 0.00049 0.00031 2.37399 2.37413 2.94555 2.96020 2.92841 2.93325 2.94763 2.09277 2.09760 2.89442 2.90960 2.10319 2.87466 2.10052 2.08818 2.09015 2.08960 2.09047 2.08989 2.08892 2.08922 2.93118 2.08773 2.08783 2.08437 1.89976 1.90414 1.94224 1.89976 1.91425 1.90321 2.00442 1.90669 1.90259 1.89046 1.89267 1.86179 1.91451 1.96781 1.87135 1.95847 1.84468 1.90078 1.95895 1.88944 1.94562 1.87869 1.90499 1.88338 1.93237 1.93740 1.94289 1.88031 1.88377 1.88479 1.92945 1.96741 1.92800 1.88413 1.88262 1.86909 2.16846 2.10954 2.00515 2.16912 2.11478 1.99927 1.93229 1.92760 1.94076 1.89292 1.87178 1.89680 -0.98392 -3.11149 1.14340 -3.05475 1.10086 -0.92743 1.12769 -0.99987 -3.02817 0.93067 -1.14039 3.07390 3.00425 0.93319 -1.13571 -1.19802 3.01411 0.94521 -1.08945 3.10621 1.00604 3.12290 1.03537 -1.06479 1.03510 -1.05243 3.13059 1.00539 -1.10510 3.08784 3.10849 0.99800 -1.09224 -1.09589 3.07680 0.98656 0.93027 3.12651 -1.06482 3.06662 -1.02033 1.07152 -1.20242 0.99381 3.08566 2.30725 -0.82532 0.10568 -3.02688 -1.96379 1.18683 -1.05663 1.04025 -3.13561 1.11569 -3.07061 -0.96328 -3.13143 -1.03454 1.07278 2.25337 -0.88139 -1.95244 1.19599 0.08737 -3.04739 0.85599 -2.29220 -2.29429 0.84070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.008432 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.924126e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 9 10 4 6 7 8 5 12 13 9 11 14 10 15 16 17 18 19 20 21 22 10 23 24 25 1.2563 1.2564 1.5587 1.5665 1.5497 1.5522 1.5599 1.1075 1.11 1.5318 1.5397 1.1129 1.5213 1.1115 1.105 1.1061 1.1058 1.1063 1.1059 1.1054 1.1056 1.5512 1.1048 1.1049 1.103 -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 = -0.0001|-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 = -0.0001|-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 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 9 9 11 3 3 3 10 10 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 5 2 2 6 5 5 5 23 23 24 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 5 12 13 12 13 13 9 11 14 11 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 10 10 6 9 9 23 24 25 24 25 25 108.8499 109.0926 111.2787 108.8507 109.6812 109.0493 114.8484 109.242 109.0139 108.3195 108.432 106.6751 109.6863 112.7348 107.2274 112.2176 105.7026 108.9045 112.2316 108.2647 111.4742 107.6468 109.1388 107.9159 110.7141 111.0027 111.3193 107.7372 107.9328 107.9904 110.5504 112.7234 110.4708 107.9492 107.8658 107.09 124.2388 120.8704 114.8887 124.2741 121.1658 114.559 110.7092 110.4465 111.1951 108.4515 107.2497 108.6815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 4 4 11 11 14 14 4 4 4 9 9 9 14 14 14 3 3 15 15 16 16 1 1 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 5 12 13 5 12 13 5 12 13 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 11 14 9 11 14 9 11 14 1 10 1 10 1 10 23 24 25 23 24 25 23 24 25 2 9 2 9 2 9 2 6 2 -56.3955 -178.3013 65.4834 -175.0455 63.0487 -53.1666 64.5931 -57.3127 -173.528 53.3281 -65.3419 176.1071 172.1298 53.4598 -65.0912 -68.6351 172.6949 54.1439 -62.4263 177.9657 57.6361 178.9243 59.3162 -61.0134 59.2955 -60.3125 179.3578 57.6117 -63.3064 176.9306 178.1118 57.1937 -62.5693 -62.7752 176.3067 56.5436 53.3068 179.1344 -61.0166 175.7116 -58.4607 61.3882 -68.8872 56.9405 176.7894 132.2074 -47.2717 6.0849 -173.3941 -112.4944 68.0266 -60.2441 59.8924 -179.3628 64.2063 -175.6572 -54.9124 -179.1206 -58.9842 61.7607 129.1308 -50.4885 -111.8357 68.545 5.0426 -174.5767 49.0204 -131.3472 -131.4814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,7,8,4,6,5,10,9,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s2s6s9;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.684396 0.000000 4.183428 3.630438 0.000000 3.619557 4.129912 1.543185 0.000000 2.433104 3.636689 2.571017 1.531201 0.000000 3.624272 2.412754 1.536567 2.512600 3.010429 0.000000 5.558751 4.881844 1.540915 2.506389 3.899954 2.502487 0.000000 4.776498 3.977595 1.540306 2.548162 3.099617 2.526745 2.493358 0.000000 1.223412 2.345250 2.969727 2.514658 1.514163 2.578548 4.381127 3.596823 0.000000 2.336650 1.223077 2.540556 2.915032 2.582364 1.504843 3.862226 3.140641 1.507356 0.000000 2.830366 4.841775 3.906793 2.510400 1.527847 4.371079 5.010991 4.513715 2.502001 3.875381 0.000000 4.505283 5.140170 2.174779 1.098136 2.157264 3.469186 2.736317 2.780435 3.456032 3.945375 2.755239 0.000000 3.763591 4.447693 2.165274 1.099210 2.156941 2.757061 2.690803 3.488724 2.827640 3.245254 2.689682 1.758091 0.000000 2.946297 3.868446 2.865686 2.164064 1.096257 3.464046 4.262986 2.806158 2.110639 2.972590 2.135684 2.467470 3.063111 0.000000 3.856271 2.919437 2.180393 2.829073 3.473107 1.097126 2.668638 3.478299 2.972641 2.101220 4.594751 3.811106 2.626313 4.171415 0.000000 4.439578 2.563927 2.176017 3.471067 3.973507 1.096707 2.813701 2.693504 3.467942 2.121872 5.401557 4.315953 3.785163 4.241945 1.767758 0.000000 6.197251 5.773257 2.189360 2.767671 4.215728 3.470752 1.095834 2.739416 5.005785 4.704035 5.172098 2.541652 3.050291 4.452996 3.701927 3.806504 0.000000 6.190591 5.037527 2.189869 3.475840 4.740769 2.751603 1.095912 2.744545 5.022184 4.206666 5.974278 3.754103 3.704218 5.001343 2.971130 2.618267 1.770582 0.000000 5.634530 5.142670 2.191455 2.747960 4.177961 2.759806 1.095840 3.466298 4.554841 4.110167 5.091652 3.077947 2.470284 4.774980 2.469069 3.208830 1.769236 1.768777 0.000000 5.446020 4.998636 2.186684 2.770744 3.420041 3.486727 2.771973 1.095809 4.279466 4.098335 4.623368 2.551982 3.756752 2.995676 4.331486 3.731908 2.564978 3.141841 3.778329 0.000000 4.227891 3.500184 2.203208 2.868833 2.838940 2.775270 3.471507 1.094316 3.165553 2.830002 4.276215 3.215541 3.876930 2.284644 3.826845 2.972240 3.775942 3.741282 4.346104 1.768833 0.000000 5.537274 4.220453 2.186521 3.503323 4.118064 2.808552 2.702367 1.096221 4.387602 3.599912 5.571522 3.764217 4.323746 3.837741 3.750156 2.529079 3.028917 2.494148 3.727419 1.768641 1.760985 0.000000 2.931893 5.039958 4.212534 2.800984 2.179838 4.493362 5.146269 5.120115 2.766249 4.075411 1.095716 3.175751 2.527261 3.061402 4.451280 5.578602 5.392975 6.135128 4.991076 5.314416 5.006654 6.126668 0.000000 3.904603 5.752921 4.214789 2.739876 2.174576 4.995285 5.133937 4.695881 3.459851 4.719215 1.095077 2.529893 2.985025 2.499736 5.249653 6.000662 5.060663 6.151975 5.261589 4.546781 4.575210 5.786398 1.775381 0.000000 2.679487 5.010468 4.733359 3.471094 2.175008 5.036345 5.967534 5.156982 2.759271 4.245633 1.095661 3.742083 3.721841 2.459391 5.329016 6.014481 6.162497 6.875904 6.100051 5.302622 4.707252 6.197953 1.767075 1.769751 0.000000 1.4680126 1.0075594 0.7034094 -9.92167 -9.91145 -9.90942 -9.89485 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22.56185 22.60082 22.63939 22.64250 22.65236 22.67872 22.68528 41.52397 41.53733 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 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 -18.77450 -18.77227 -9.99308 -9.99230 -9.93170 -9.92167 -9.91145 -9.90942 -9.89485 -9.89313 -9.88923 -1.00309 -0.97194 -0.79182 -0.73141 -0.68325 -0.63654 -0.63179 -0.61107 -0.54867 -0.51371 -0.46885 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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 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 H 1S|2S|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 1.13252 0.85912 0.98173 0.84841 1.09336 1.35315 0.93129 0.19650 0.42184 0.31888 1.13252 0.85913 0.98140 0.84989 1.28916 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-3.2344 0.1312 5.5205 -75.7346 -72.4539 -63.7421 -6.1453 -0.6072 1.8198 -5.0911 -1.8104 6.9014 -6.1453 -0.6072 1.8198 -8.0578 -6.7298 4.1042 -5.6151 -1.2958 -4.4125 10.3997 6.5459 1.3590 0.6173 -1315.9110 -863.9019 -261.4148 1.4590 -1.0274 -3.6699 12.6262 -2.3070 1.2303 -341.6051 -249.0507 -177.0655 3.3573 6.4610 7.5837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,7,8,4,6,5,10,9,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s2s6s9;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982922 0.000000 4.222119 3.611311 0.000000 3.595203 4.149254 1.558682 0.000000 2.467801 3.628459 2.627957 1.559888 0.000000 3.612032 2.458745 1.566519 2.541898 3.046085 0.000000 5.531498 4.905197 1.549652 2.532005 3.960104 2.534582 0.000000 4.939829 3.805163 1.552222 2.568057 3.170690 2.549750 2.526058 0.000000 1.256259 2.449896 3.016717 2.527753 1.531803 2.585028 4.408440 3.688121 0.000000 2.446299 1.256355 2.563516 2.945750 2.598629 1.521287 3.899944 3.117861 1.551248 0.000000 2.850169 4.921559 3.991174 2.580779 1.539721 4.460877 5.108280 4.575628 2.549670 3.956315 0.000000 4.501999 5.111924 2.189457 1.107464 2.178463 3.506247 2.785197 2.781516 3.476401 3.962485 2.797359 0.000000 3.648403 4.590226 2.188382 1.110025 2.181821 2.809918 2.700844 3.518297 2.825714 3.334144 2.788120 1.778797 0.000000 3.086839 3.648709 2.854430 2.167975 1.112909 3.411393 4.281366 2.802640 2.123147 2.859941 2.172481 2.484291 3.081211 0.000000 3.666740 3.098540 2.186522 2.799974 3.432315 1.111519 2.693804 3.500381 2.878245 2.138925 4.622219 3.807401 2.609840 4.075863 0.000000 4.494052 2.592723 2.223170 3.519078 4.049745 1.105028 2.836791 2.766222 3.522156 2.153532 5.515489 4.373053 3.834538 4.237125 1.792273 0.000000 6.198520 5.768967 2.199399 2.799132 4.288322 3.510421 1.106078 2.768238 5.051634 4.742247 5.269898 2.595406 3.059771 4.500962 3.730052 3.843588 0.000000 6.187382 5.038172 2.202841 3.507910 4.808374 2.777492 1.105782 2.780886 5.058466 4.235216 6.076659 3.806723 3.725538 5.015004 3.018151 2.628622 1.786446 0.000000 5.518395 5.246224 2.207202 2.768824 4.218392 2.796573 1.106252 3.504669 4.546653 4.168479 5.187828 3.133613 2.469894 4.785386 2.490860 3.221629 1.789050 1.789465 0.000000 5.631749 4.840671 2.199483 2.801984 3.516931 3.520294 2.795372 1.105947 4.392903 4.096068 4.697940 2.558044 3.785506 3.056044 4.354156 3.804461 2.579863 3.167057 3.809364 0.000000 4.466056 3.271371 2.226431 2.880117 2.895237 2.805299 3.513032 1.105431 3.277911 2.793757 4.307540 3.194488 3.908192 2.245877 3.849732 3.071809 3.811357 3.791521 4.390652 1.788466 0.000000 5.690850 4.008085 2.198193 3.529791 4.186327 2.815008 2.742610 1.105582 4.465849 3.556629 5.639130 3.785056 4.358553 3.826219 3.782256 2.579211 3.071618 2.536180 3.774691 1.787641 1.778370 0.000000 2.907135 5.291039 4.297449 2.842429 2.189629 4.628260 5.219891 5.185810 2.846363 4.252999 1.104818 3.164403 2.596366 3.098557 4.520377 5.728529 5.443756 6.226140 5.062052 5.365236 5.063695 6.205533 0.000000 3.938995 5.766955 4.300066 2.835626 2.186318 5.091048 5.262290 4.719646 3.504975 4.775756 1.104853 2.599764 3.140661 2.506784 5.311645 6.113520 5.189641 6.276444 5.414716 4.578822 4.541436 5.822010 1.792765 0.000000 2.717275 5.029472 4.813933 3.541867 2.194407 5.088818 6.060884 5.238685 2.780444 4.277181 1.103011 3.811859 3.800759 2.535211 5.307097 6.099428 6.274578 6.971150 6.178364 5.420361 4.761334 6.275782 1.777636 1.793886 0.000000 1.4126707 0.9812094 0.6949723 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 4465 NPrTT= 22428 LenC2= 4321 LenP2D= 15392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.96D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.807174739278 -500.914856180277 -0.107681440999 -501.018563375745 -0.103707195467 -500.395570090577 0.622993285168 -501.069456601385 -0.673886510808 -501.126017290247 -0.056560688862 -501.128500659564 -0.002483369317 -501.128537535247 -0.000036875683 -501.128541353758 -0.000003818511 -501.128733834500 -0.000192480741 -501.128732744262 0.000001090238 -501.128734259247 -0.000001514986 -501.128734261558 -0.000000002311 -501.128734267700 -0.000000006141 -501.128734267838 -0.000000000138 -501.128734267946 -0.000000000108 -501.128734267952 -0.000000000006 -501.128734268 17 4.993450818858e+02 -2.471782028838e+03 8.195706365034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75933744e+00 -1.27253007e+00 5.16108586e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.051233962 -0.003824279 0.009578562 0.016352399 0.049096088 -0.013306546 -0.011102497 -0.006331867 0.003131395 -0.004953176 0.004818527 -0.003280749 0.006058352 -0.010508561 0.011384757 -0.002503857 0.004231784 -0.007811962 0.000371566 0.000471891 0.000656331 0.002118259 0.000682581 -0.000224873 -0.029949142 -0.011122305 -0.014170098 -0.022597622 -0.019252597 0.014037451 0.006809581 -0.004084885 -0.004433781 -0.002635250 -0.004460985 -0.002480217 0.001303033 -0.000655031 0.006781862 -0.002832504 0.002072270 -0.009168760 -0.000871900 -0.001788640 0.008877511 -0.002908114 0.005973492 0.000791075 -0.003075588 -0.005176447 -0.002600903 -0.004013884 0.005139433 -0.001043438 0.001137916 -0.000954121 0.006945708 -0.002451558 -0.005632802 -0.001845949 0.005934033 0.001531732 -0.004761103 -0.003796177 0.004789036 -0.000297952 0.000690780 0.000366088 0.005691276 -0.003575855 -0.005328752 -0.001403417 0.005257244 -0.000051652 -0.001046181 0.051233962 0.011107926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.138616942766 -501.138630987857 -0.000014045091 -501.138630814790 0.000000173067 -501.138631025856 -0.000000211066 -501.138631033557 -0.000000007701 -501.138631033927 -0.000000000370 -501.138631033972 -0.000000000046 -501.138631033970 0.000000000003 -501.138631034 8 4.986265658489e+02 -2.453141750668e+03 8.106850851142e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 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 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 -18.777444 -18.777017 -10.002648 -10.000357 -9.941003 -9.929871 -9.919227 -9.917639 -9.900245 -9.899256 -9.894420 -0.980180 -0.958590 -0.785618 -0.726545 -0.681228 -0.634690 -0.630319 -0.608860 -0.541624 -0.511743 -0.466235 -0.441081 -0.429685 -0.425998 -0.408421 -0.395536 -0.382364 -0.373400 -0.359582 -0.352266 -0.349721 -0.347887 -0.339050 -0.330840 -0.329292 -0.319929 -0.299343 -0.295962 -0.289454 -0.241561 -0.195118 -0.115306 -0.051602 0.064589 0.070219 0.087843 0.096411 0.103438 0.111282 0.119082 0.121697 0.129802 0.136164 0.143945 0.150677 0.161782 0.163454 0.169104 0.177536 0.187846 0.194416 0.200959 0.210653 0.219403 0.229384 0.232189 0.252308 0.256225 0.261652 0.280328 0.297994 0.313025 0.322945 0.332428 0.335505 0.346339 0.349424 0.357200 0.373361 0.383222 0.412455 0.418010 0.433568 0.441353 0.458858 0.475566 0.489719 0.499734 0.514059 0.532204 0.545939 0.557676 0.591239 0.599599 0.642460 0.684491 0.752521 0.768515 0.811540 0.853292 0.857420 0.874002 0.878922 0.900087 0.928645 0.948995 0.974018 0.980745 1.034472 1.039617 1.048529 1.069083 1.089502 1.099212 1.127931 1.133764 1.157760 1.174346 1.244163 1.260987 1.285424 1.316008 1.345470 1.433899 1.621445 1.679477 22.373618 22.522751 22.540625 22.581186 22.630432 22.634326 22.645166 22.661509 22.673024 41.500693 41.529877 29.116858 29.116821 15.954845 15.954563 15.960987 15.956812 15.954841 15.957178 15.956246 15.956300 15.956748 2.577953 2.763628 1.351360 1.439485 1.543865 1.322208 1.374782 1.569307 1.491925 1.424599 1.260271 1.245070 1.043909 1.263227 1.258489 1.811405 1.833663 1.416581 1.156038 1.288386 1.219547 1.327928 1.187085 1.578566 1.357444 1.380404 1.504390 1.342371 1.422973 2.362723 2.351505 2.138562 2.054210 1.124166 1.122303 1.090174 1.192638 1.150636 1.300388 1.147151 1.272558 1.258522 1.099691 1.203300 1.236157 1.025793 1.299314 1.122059 1.226728 1.286259 1.483632 1.413544 1.303658 1.483988 1.695023 1.621655 1.608882 1.413497 1.351204 1.485854 1.843165 1.599180 1.331937 1.764849 2.131020 1.644077 1.645309 2.073046 1.704944 2.290666 1.605493 2.706985 1.877649 2.066926 2.448998 2.060370 2.111648 2.399628 2.548470 2.839678 2.108777 2.079192 1.857496 1.960168 2.119370 2.304465 2.347532 2.514638 2.751156 2.508682 2.550401 2.701316 2.870716 2.818020 2.941592 3.148393 3.067558 3.048858 2.931261 2.753577 2.716301 2.760791 2.698143 2.615753 2.642662 2.731806 2.670835 2.680804 2.681455 2.617232 2.874526 3.015991 2.781382 2.927615 5.054366 5.175191 57.422092 57.413818 57.396029 57.397673 57.397393 57.399378 57.398002 57.375443 57.385278 105.846814 105.841836 4.986265658489D+02 PT1149.700S 2017-06-30T00:15:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C H H H H H H H H H H H H H H -0.136806 -0.128698 0.351091 -0.477257 -0.177638 -0.545414 -0.748962 -0.756171 0.087421 0.030387 -0.732741 0.225174 0.213111 0.273213 0.254349 0.250652 0.222045 0.221612 0.216153 0.221808 0.225533 0.224369 0.221635 0.217916 0.247215 0.00000 -9.92987 -9.91923 -9.91764 -9.90024 -9.89926 -9.89442 -0.98018 -0.95859 -0.78562 -0.72654 -0.68123 -0.63469 -0.63032 -0.60886 -0.54162 -0.51174 -0.46624 -0.44108 -0.42969 -0.42600 -0.40842 -0.39554 -0.38236 -0.37340 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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 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 -18.77744 -18.77702 -10.00265 -10.00036 -9.94100 -9.92987 -9.91923 -9.91764 -9.90024 -9.89926 -9.89442 -0.98018 -0.95859 -0.78562 -0.72654 -0.68123 -0.63469 -0.63032 -0.60886 -0.54162 -0.51174 -0.46624 -0.44108 -0.42969 -0.42600 -0.40842 -0.39554 -0.38236 -0.37340 -0.35958 -0.35227 -0.34972 -0.34789 -0.33905 -0.33084 -0.32929 -0.31993 -0.29934 -0.29596 -0.28945 -0.24156 -0.19512 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0.01429 0.00035 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13258 0.85908 0.98392 0.86339 1.04718 1.35279 0.95209 0.21833 0.43161 0.32160 1.13258 0.85908 0.98401 0.86421 1.28665 1.10023 0.96478 0.38958 0.25960 0.31391 1.17441 0.81405 0.72446 0.49635 0.85681 0.83581 0.85941 -0.01805 -0.00923 -0.05385 1.17433 0.81413 0.72177 0.66080 0.84990 0.88962 0.90865 0.08158 0.14944 0.20604 1.17430 0.81403 0.72565 0.57340 0.87059 0.85879 0.90340 0.03454 0.04487 0.16618 1.17428 0.81407 0.72560 0.67029 0.86359 0.91089 0.90489 0.09741 0.15659 0.21289 1.17427 0.81424 0.72431 0.71292 0.87630 0.92163 0.90455 0.15756 0.23645 0.20821 1.17425 0.81427 0.72272 0.71602 0.91951 0.92283 0.86477 0.23372 0.23115 0.13599 1.17468 0.81372 0.79354 0.39659 0.83657 0.92889 0.67712 0.05003 0.07736 0.15365 1.17467 0.81374 0.79463 0.38998 0.89773 0.84949 0.69661 0.09526 0.07626 0.14572 1.17423 0.81433 0.72370 0.71175 0.91381 0.87248 0.92571 0.18822 0.16871 0.22509 0.51282 0.26818 0.51201 0.27737 0.50869 0.23812 0.50485 0.25595 0.50851 0.24003 0.51001 0.27097 0.51012 0.26969 0.51098 0.27457 0.51054 0.27347 0.51294 0.26163 0.50991 0.26775 0.50858 0.26933 0.51013 0.27649 0.50796 0.24852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C H H H H H H H H H H H H H H -0.162590 -0.154635 0.319828 -0.456245 -0.165768 -0.530505 -0.730451 -0.735231 0.097840 0.065898 -0.718030 0.219000 0.210621 0.253191 0.239203 0.251461 0.219019 0.220197 0.214452 0.215988 0.225429 0.222335 0.222093 0.213385 0.243514 0.00000 -1.77825137e+00 -1.27337947e+00 6.58400984e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5199 -3.2366 0.1673 5.5617 -74.7820 -72.1059 -65.4794 -5.6516 -1.8772 3.2356 -3.9929 -1.3168 5.3097 -5.6516 -1.8772 3.2356 -6.3050 -5.4555 3.5991 -3.7570 -0.1006 -8.9403 7.4572 4.4407 5.7789 1.7897 -1316.9204 -871.1976 -285.4913 15.8318 -25.6007 11.3969 38.4229 -12.2509 14.1514 -341.9220 -262.5033 -187.6890 8.7517 7.4830 9.6671 0 -501.138631 8.907E-9 2.73E-5 -2.9686328,-0.9790145,3.9476473,-4.2018483,-1.3956464,2.4055954 C01 [X(C9H14O2)] -1.7782514 -1.2733795 0.0658401 @ -0.000028613 0.000031127 -0.000030595 -0.000027881 -0.000069070 0.000008900 -0.000001996 0.000027392 0.000027467 0.000046928 -0.000024778 -0.000016482 0.000009625 0.000041977 0.000089664 0.000048072 -0.000032542 -0.000096401 0.000009550 0.000006703 0.000002684 -0.000020314 -0.000010424 -0.000014490 -0.000057264 -0.000053548 -0.000032603 0.000026310 0.000040539 0.000018660 -0.000017884 0.000015278 -0.000016587 0.000020129 0.000002495 0.000015501 -0.000009597 0.000007132 -0.000014449 -0.000003249 0.000021479 -0.000029776 0.000008365 0.000003659 0.000011428 -0.000009956 -0.000013481 0.000018504 0.000005336 0.000007436 0.000024808 0.000003637 -0.000018636 0.000014898 0.000005215 0.000001329 -0.000004477 -0.000002630 0.000008402 0.000020060 -0.000028578 -0.000003796 0.000010557 -0.000005636 -0.000017160 0.000013507 0.000025294 0.000011737 -0.000024205 0.000011881 0.000016799 0.000017674 -0.000006746 -0.000000049 -0.000014247 140.0951 AuxInfo=1/0/N:11,7,8,4,6,5,10,9,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s2s6s9;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000093772 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,7,8,4,6,5,10,9,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s2s6s9;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9891.inp" -scrdir="/scratch/" chk=000093772-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000517 0.000136 0.044308 0.010695 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.764661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.6914564815 138 320 138 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,7,8,4,6,5,10,9,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s2s6s9;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982922 0.000000 4.222120 3.611311 0.000000 3.595204 4.149254 1.558682 0.000000 2.467802 3.628459 2.627958 1.559889 0.000000 3.612032 2.458744 1.566519 2.541899 3.046086 0.000000 5.531498 4.905197 1.549651 2.532005 3.960104 2.534582 0.000000 4.939830 3.805163 1.552222 2.568057 3.170691 2.549750 2.526058 0.000000 1.256259 2.449895 3.016717 2.527753 1.531803 2.585028 4.408439 3.688121 0.000000 2.446299 1.256354 2.563517 2.945750 2.598630 1.521288 3.899944 3.117861 1.551248 0.000000 2.850169 4.921559 3.991175 2.580779 1.539721 4.460878 5.108280 4.575628 2.549670 3.956315 0.000000 4.501999 5.111923 2.189457 1.107463 2.178463 3.506247 2.785197 2.781517 3.476400 3.962485 2.797359 0.000000 3.648403 4.590226 2.188382 1.110025 2.181821 2.809919 2.700844 3.518297 2.825714 3.334144 2.788120 1.778796 0.000000 3.086838 3.648709 2.854431 2.167975 1.112909 3.411394 4.281367 2.802641 2.123147 2.859941 2.172481 2.484292 3.081211 0.000000 3.666740 3.098539 2.186522 2.799975 3.432316 1.111520 2.693805 3.500382 2.878245 2.138925 4.622219 3.807401 2.609841 4.075864 0.000000 4.494052 2.592723 2.223170 3.519078 4.049745 1.105028 2.836791 2.766222 3.522155 2.153532 5.515489 4.373053 3.834538 4.237125 1.792272 0.000000 6.198520 5.768967 2.199399 2.799132 4.288322 3.510421 1.106078 2.768238 5.051634 4.742248 5.269898 2.595406 3.059771 4.500963 3.730052 3.843588 0.000000 6.187381 5.038171 2.202840 3.507909 4.808373 2.777491 1.105782 2.780885 5.058465 4.235216 6.076659 3.806722 3.725538 5.015003 3.018151 2.628622 1.786446 0.000000 5.518395 5.246223 2.207201 2.768824 4.218392 2.796572 1.106252 3.504669 4.546652 4.168479 5.187828 3.133613 2.469894 4.785386 2.490860 3.221629 1.789050 1.789465 0.000000 5.631749 4.840671 2.199483 2.801983 3.516931 3.520294 2.795373 1.105947 4.392902 4.096068 4.697939 2.558044 3.785505 3.056044 4.354157 3.804461 2.579864 3.167057 3.809364 0.000000 4.466055 3.271370 2.226431 2.880116 2.895237 2.805298 3.513031 1.105431 3.277910 2.793756 4.307539 3.194488 3.908192 2.245877 3.849732 3.071809 3.811357 3.791521 4.390651 1.788466 0.000000 5.690851 4.008085 2.198193 3.529791 4.186327 2.815007 2.742609 1.105582 4.465849 3.556630 5.639130 3.785056 4.358553 3.826220 3.782256 2.579211 3.071618 2.536179 3.774691 1.787641 1.778371 0.000000 2.907135 5.291039 4.297449 2.842429 2.189630 4.628260 5.219891 5.185811 2.846364 4.252999 1.104818 3.164402 2.596366 3.098558 4.520377 5.728529 5.443756 6.226140 5.062051 5.365236 5.063695 6.205533 0.000000 3.938995 5.766954 4.300066 2.835625 2.186317 5.091049 5.262290 4.719645 3.504975 4.775756 1.104853 2.599764 3.140660 2.506784 5.311645 6.113520 5.189640 6.276443 5.414715 4.578821 4.541435 5.822010 1.792765 0.000000 2.717275 5.029471 4.813933 3.541867 2.194407 5.088818 6.060884 5.238686 2.780445 4.277182 1.103011 3.811860 3.800758 2.535211 5.307097 6.099428 6.274578 6.971149 6.178364 5.420361 4.761333 6.275783 1.777636 1.793886 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:11,7,8,4,6,5,10,9,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:25O1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s2s6s9;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4126708 0.9812093 0.6949722 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= 4465 NPrTT= 22428 LenC2= 4321 LenP2D= 15392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.96D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.820450055501 -500.918747808948 -0.098297753447 -501.005425986077 -0.086678177129 -500.452302053183 0.553123932894 -501.097122870754 -0.644820817570 -501.132653357348 -0.035530486594 -501.138635430523 -0.005982073176 -501.138697762327 -0.000062331804 -501.138701141688 -0.000003379361 -501.138583865465 0.000117276223 -501.138583527335 0.000000338131 -501.138584036469 -0.000000509134 -501.138584077573 -0.000000041104 -501.138584083658 -0.000000006085 -501.138584083783 -0.000000000125 -501.138584083894 -0.000000000111 -501.138584083892 0.000000000002 -501.138584084 17 4.986268133533e+02 -2.453142153322e+03 8.106852994037e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348512. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.20D+02 3.79D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 5.31D+01 1.40D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 5.69D-02 2.51D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 1.95D-05 3.56D-04. 37 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 1.61D-09 3.04D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.05D-13 2.38D-08. 1 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 8.91D-17 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.051 -1.070 101.723 0.281 1.629 80.904 177.359 -12.195 175.731 7.445 9.259 141.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT861.700S 2017-06-30T00:19:28.000+02:00 -18.77744 -18.77702 -10.00265 -10.00034 -9.94100 -9.92987 -9.91921 -9.91763 -9.90023 -9.89926 -9.89442 -0.98018 -0.95859 -0.78560 -0.72654 -0.68123 -0.63469 -0.63032 -0.60886 -0.54162 -0.51174 -0.46623 -0.44107 -0.42969 -0.42599 -0.40842 -0.39554 -0.38236 -0.37340 -0.35958 -0.35226 -0.34972 -0.34789 -0.33905 -0.33084 -0.32929 -0.31993 -0.29934 -0.29596 -0.28945 -0.24156 -0.19512 -0.11530 -0.05160 0.06458 0.07022 0.08785 0.09641 0.10344 0.11128 0.11909 0.12170 0.12982 0.13617 0.14395 0.15068 0.16178 0.16346 0.16910 0.17754 0.18785 0.19441 0.20096 0.21065 0.21940 0.22938 0.23219 0.25231 0.25622 0.26165 0.28032 0.29800 0.31301 0.32293 0.33242 0.33551 0.34634 0.34942 0.35722 0.37336 0.38322 0.41246 0.41801 0.43356 0.44133 0.45884 0.47556 0.48971 0.49973 0.51406 0.53222 0.54593 0.55767 0.59123 0.59961 0.64248 0.68451 0.75253 0.76851 0.81154 0.85329 0.85740 0.87402 0.87891 0.90008 0.92866 0.94899 0.97403 0.98075 1.03446 1.03963 1.04853 1.06908 1.08951 1.09921 1.12793 1.13375 1.15776 1.17435 1.24416 1.26098 1.28546 1.31601 1.34546 1.43390 1.62144 1.67947 22.37363 22.52276 22.54063 22.58119 22.63044 22.63433 22.64517 22.66152 22.67303 41.50069 41.52988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C H H H H H H H H H H H H H H -0.162577 -0.154592 0.319987 -0.456378 -0.166076 -0.530257 -0.730497 -0.735292 0.098115 0.065627 -0.717991 0.219060 0.210641 0.253275 0.239105 0.251414 0.219039 0.220185 0.214441 0.216000 0.225450 0.222320 0.222088 0.213392 0.243521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.162577 -0.154592 0.319987 -0.026676 0.087198 -0.039738 -0.076831 -0.071522 0.098115 0.065627 -0.038990 0.00000 1.57770829e+00 -1.51600168e+00 -1.83074548e-02 1.10051462e+02 -1.07030855e+00 1.01723244e+02 2.80893070e-01 1.62912752e+00 8.09040063e+01 -16.0412 -6.4089 -0.0007 -0.0003 -0.0001 9.3621 53.1548 80.5208 144.0472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0196 80.4525 144.0404 173.7956 195.7219 226.8086 227.3530 256.4167 268.1965 305.3725 325.6361 348.2284 362.3540 404.7657 425.2953 472.9580 544.1770 623.5344 710.4866 725.9221 777.0941 859.2595 886.1671 913.8790 931.4656 937.7233 954.6934 990.6307 1002.4399 1033.4450 1085.5129 1104.4797 1118.9299 1146.7493 1176.7012 1206.9376 1238.1265 1265.2921 1268.6166 1296.3212 1310.6006 1335.4070 1383.3106 1393.5936 1401.5710 1430.2397 1457.2420 1464.6420 1467.9217 1472.4912 1475.6563 1481.9721 1486.9101 1615.5792 1622.8967 2943.6561 2959.0532 2968.6686 2971.2318 2976.5663 2991.9087 3032.9213 3057.3581 3066.9876 3068.9239 3071.6577 3075.3700 3086.8661 3098.8723 7.5209 3.5652 2.5283 1.1286 1.1014 2.3171 1.6860 1.7382 2.3377 4.5906 2.7329 3.0784 3.8986 2.1954 3.1305 2.9792 3.4682 4.0123 2.8389 4.0927 3.3289 2.0440 1.7899 2.0715 1.6497 1.6020 2.4423 1.8318 1.3759 1.5806 1.7073 1.9976 1.8334 2.0825 2.2197 2.5577 2.3599 1.4909 1.5559 1.7443 1.4911 1.7125 1.2008 1.2032 1.1997 1.0894 1.0708 1.0496 1.0460 1.0523 1.0621 1.0587 1.0564 11.1243 11.4162 1.0793 1.0628 1.0557 1.0389 1.0383 1.0360 1.1012 1.0971 1.0999 1.0998 1.0987 1.0988 1.1002 1.0994 0.0125 0.0136 0.0309 0.0201 0.0249 0.0702 0.0513 0.0673 0.0991 0.2522 0.1707 0.2199 0.3016 0.2119 0.3336 0.3926 0.6051 0.9191 0.8443 1.2707 1.1844 0.8892 0.8282 1.0193 0.8433 0.8300 1.3115 1.0591 0.8146 0.9946 1.1853 1.4357 1.3524 1.6135 1.8108 2.1952 2.1314 1.4063 1.4754 1.7270 1.5090 1.7993 1.3538 1.3767 1.3886 1.3129 1.3398 1.3265 1.3279 1.3444 1.3626 1.3699 1.3761 17.1073 17.7156 5.5104 5.4830 5.4816 5.4039 5.4199 5.4638 5.9680 6.0420 6.0959 6.1028 6.1079 6.1229 6.1765 6.2203 0.7406 2.1647 0.6469 0.3857 0.0638 1.8962 0.8412 0.8549 2.1551 3.5536 3.6160 1.5139 0.4086 1.0170 0.1990 2.7846 5.3535 1.2871 4.2441 3.9554 0.1768 7.1881 3.0850 2.2203 1.5135 0.7968 20.6943 13.4939 2.9218 3.6900 11.3631 9.3987 9.4743 8.5643 1.0981 52.4940 13.6236 9.2847 7.3272 7.3781 5.0403 4.5684 22.7994 14.6114 16.5946 14.6525 1.2126 1.6580 2.5361 24.0299 7.4966 12.7124 13.6839 156.3181 74.0143 4.7741 13.3263 19.9736 53.9760 14.2281 25.7105 20.4605 8.0937 21.4187 2.7278 56.5072 63.3507 29.4844 19.9410 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 -0.12 0.09 0.47 0.00 0.09 -0.29 0.02 -0.02 0.02 0.04 -0.02 -0.06 0.03 -0.07 -0.08 0.03 -0.04 -0.04 0.08 0.00 0.12 -0.10 0.00 0.05 0.00 0.00 0.12 0.02 0.00 -0.08 0.03 -0.05 -0.23 0.04 -0.04 -0.10 0.08 0.03 -0.08 -0.01 -0.21 -0.06 0.05 -0.08 -0.03 0.02 -0.03 -0.06 0.07 0.01 0.17 0.06 0.01 0.17 0.17 -0.02 0.11 -0.14 0.01 0.09 -0.15 0.01 -0.02 -0.11 0.00 0.10 0.06 0.07 -0.26 0.01 -0.10 -0.33 0.02 -0.09 -0.23 -0.01 0.03 0.03 0.15 -0.10 0.20 -0.02 0.02 -0.02 0.02 -0.03 0.08 -0.03 -0.02 -0.02 -0.07 -0.07 -0.19 0.01 -0.02 0.06 -0.06 0.23 -0.04 -0.01 0.00 -0.01 0.02 -0.04 -0.01 -0.02 -0.01 -0.11 0.03 0.03 0.20 0.07 -0.16 0.10 -0.11 -0.04 0.00 -0.20 -0.24 -0.15 -0.04 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