Gaussian 09 GINC-KIMIK2073 CBGUSER 000037476 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:12,7,11,2,4,10,8,9,1,6,5,3/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:28CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s1;s5;s8;s6s9;s6;s9;s1;s2;s2;s4;s4;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30378.inp" -scrdir="/scratch/" chk=000037476.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 000037476 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 R29 1 1 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 2 3 7 13 4 14 15 5 6 5 16 17 8 10 11 18 19 20 9 21 10 12 22 23 24 25 26 27 28 1.5439 1.5025 1.524 1.0954 1.5367 1.0949 1.0995 1.4006 1.3857 1.4956 1.0948 1.0935 1.3847 1.3964 1.4881 1.096 1.0951 1.0948 1.3963 1.0855 1.4038 1.4926 1.0882 1.0943 1.0946 1.0955 1.0952 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 7 1 1 1 4 4 14 1 1 5 2 2 2 5 5 16 3 3 4 3 3 10 1 1 1 18 18 19 5 5 9 8 8 10 6 6 9 6 6 6 23 23 24 9 9 9 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 3 7 13 7 13 13 4 14 15 14 15 15 5 6 6 5 16 17 16 17 17 4 8 8 10 11 11 18 19 20 19 20 20 9 21 21 10 12 12 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.8293 112.476 109.4189 112.0363 111.5342 110.2329 107.0476 113.3653 108.6904 112.2445 108.5372 106.8325 111.0745 127.9847 120.9345 101.2028 111.2489 111.3533 110.1825 112.5298 110.0684 111.0117 121.0701 127.8761 118.3611 122.8748 118.7472 111.93 110.4408 111.2693 107.8502 107.4639 107.707 118.3248 120.4074 121.2678 120.6578 119.7173 119.6238 120.6469 120.0509 119.3022 110.242 111.0515 111.7463 109.0627 107.961 106.6446 111.4957 110.047 110.805 108.4396 107.0524 108.9016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 3 3 3 7 7 7 13 13 13 2 2 7 7 13 13 2 2 2 3 3 3 13 13 13 1 1 1 14 14 14 15 15 15 1 1 6 6 1 1 5 5 2 2 16 16 17 17 3 3 4 4 3 3 11 11 3 3 3 10 10 10 5 5 21 21 8 8 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 4 14 15 4 14 15 4 14 15 5 6 5 6 5 6 18 19 20 18 19 20 18 19 20 5 16 17 5 16 17 5 16 17 4 8 4 8 10 11 10 11 3 8 3 8 3 8 9 21 9 21 9 22 9 22 23 24 25 23 24 25 10 12 10 12 6 22 6 22 26 27 28 26 27 28 -28.2591 -152.5783 88.7916 91.2486 -33.0706 -151.7007 -145.8845 89.7963 -28.8338 17.0783 -163.8406 -102.7453 76.3358 133.1429 -47.7759 -57.4768 62.702 -177.7339 55.2796 175.4584 -64.9775 -179.8855 -59.7067 59.8573 28.7647 -88.2605 148.5551 153.7655 36.7403 -86.4441 -88.3867 154.588 31.4036 0.7485 178.5686 -178.4072 -0.587 -179.0049 2.5114 -0.0046 -178.4883 -18.3256 164.04 99.4772 -78.1572 -137.2738 45.0917 0.8275 -179.1551 178.2492 -1.7334 0.3277 -179.707 178.8752 -1.1595 -78.7642 42.2287 161.1733 102.7576 -136.2495 -17.3048 -0.5005 179.1314 179.482 -0.8861 -0.0748 179.9596 -179.7071 0.3273 -21.0078 99.3622 -140.1377 158.628 -81.0021 39.498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 5261 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.39D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00453 0.00847 0.00884 0.01085 0.01399 0.01606 0.01612 0.01783 0.02091 0.02124 0.02214 0.02234 0.03262 0.03392 0.04408 0.05113 0.05276 0.05557 0.05609 0.06059 0.06230 0.07080 0.07123 0.07207 0.07255 0.07280 0.07575 0.08128 0.10222 0.13246 0.15676 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16061 0.16071 0.16507 0.19080 0.22891 0.23439 0.24108 0.24688 0.25006 0.25118 0.27201 0.27957 0.28927 0.30744 0.32352 0.33417 0.33713 0.34110 0.34142 0.34157 0.34199 0.34209 0.34213 0.34233 0.34264 0.34279 0.34305 0.34316 0.34378 0.34477 0.34839 0.35167 0.35545 0.40294 0.43064 0.44875 0.46330 0.47018 0.49676 RFO step: Lambda=-8.29490567D-07. 1 2 3 0.00229033 0.00000464 0.00000000 0.00000446 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D71 D72 D73 D74 D75 2.95842 2.89320 2.93414 2.09427 2.94858 2.08811 2.09093 2.67905 2.67864 2.88032 2.09604 2.08846 2.66152 2.68207 2.87182 2.08983 2.09043 2.08872 2.68203 2.07401 2.68228 2.87350 2.07589 2.09296 2.08970 2.08622 2.08672 2.09332 2.08851 1.78485 1.96106 1.93191 1.95387 1.94678 1.88542 1.84189 1.95906 1.90706 1.96884 1.90328 1.88270 1.93100 2.24791 2.10409 1.79756 1.93878 1.96486 1.92741 1.97259 1.86410 1.92679 2.11129 2.24510 2.05371 2.12645 2.10301 1.93411 1.93348 1.94422 1.88785 1.87869 1.88325 2.08824 2.10478 2.09008 2.07156 2.10945 2.10215 2.13739 2.07248 2.07330 1.94431 1.94948 1.94092 1.86552 1.87409 1.88582 1.94490 1.94082 1.94678 1.87354 1.88468 1.86954 -0.48066 -2.63183 1.56365 1.61724 -0.53394 -2.62165 -2.55641 1.57560 -0.51210 0.31597 -2.84678 -1.78693 1.33351 2.38121 -0.78154 -0.98082 1.11475 -3.07196 1.01617 3.11175 -1.07496 -3.11689 -1.02131 1.07516 0.47240 -1.59102 2.60249 2.61735 0.55393 -1.53574 -1.57446 2.64530 0.55563 -0.02069 3.11796 3.14005 -0.00449 -3.12368 0.02303 -0.00508 -3.14155 -0.28577 2.85906 1.78561 -1.35275 -2.41065 0.73418 0.00545 3.13327 -3.13968 -0.01186 0.01410 -3.12112 -3.13254 0.01542 -1.34621 0.73864 2.84703 1.80065 -2.39769 -0.28930 0.00319 -3.13052 -3.12474 0.02473 -0.01325 3.12196 3.12049 -0.02748 -0.36321 1.72637 -2.47103 2.78641 -1.40720 0.67858 0.00011 -0.00022 0.00023 -0.00009 0.00000 -0.00003 -0.00007 0.00010 0.00003 -0.00013 -0.00006 0.00005 0.00007 0.00009 0.00006 -0.00007 -0.00007 -0.00003 0.00006 -0.00006 0.00011 0.00004 -0.00006 -0.00001 -0.00007 -0.00008 -0.00006 0.00000 -0.00005 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00006 0.00005 -0.00007 -0.00004 0.00005 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00002 0.00003 0.00008 -0.00001 -0.00004 -0.00008 0.00007 -0.00001 0.00006 -0.00003 -0.00008 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00006 0.00003 0.00003 0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00018 -0.00014 0.00042 -0.00001 -0.00010 -0.00004 -0.00017 -0.00015 0.00009 -0.00024 0.00014 0.00004 -0.00007 -0.00015 -0.00009 -0.00004 -0.00005 -0.00008 -0.00004 -0.00002 -0.00008 -0.00011 0.00003 0.00001 -0.00004 -0.00010 -0.00007 0.00002 -0.00005 0.00034 -0.00045 0.00026 -0.00004 0.00022 -0.00029 -0.00031 -0.00041 0.00024 -0.00013 0.00026 0.00037 -0.00007 0.00021 -0.00013 0.00040 0.00009 0.00014 0.00040 -0.00028 -0.00068 -0.00012 0.00009 0.00003 -0.00001 -0.00017 0.00018 -0.00014 -0.00012 -0.00015 0.00012 0.00012 0.00020 0.00007 0.00013 -0.00020 -0.00018 0.00003 0.00015 0.00016 -0.00016 0.00001 -0.00020 0.00006 0.00004 -0.00016 -0.00004 0.00030 0.00009 -0.00011 0.00017 -0.00015 0.00022 -0.00023 0.00042 0.00104 0.00068 0.00036 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0.00051 -0.00034 -0.00002 0.00036 -0.00008 -0.00027 0.00002 -0.00020 0.00019 -0.00052 -0.00028 0.00041 0.00012 0.00009 0.00020 0.00002 -0.00012 0.00011 0.00005 -0.00006 0.00001 -0.00006 0.00022 -0.00015 0.00028 0.00001 0.00044 0.00003 -0.00016 -0.00065 0.00034 0.00000 0.00027 -0.00012 -0.00049 -0.00004 0.00084 0.00060 0.00112 0.00014 -0.00011 0.00042 0.00009 -0.00016 0.00037 -0.00006 -0.00078 0.00064 -0.00008 0.00076 0.00004 0.00382 0.00344 0.00378 0.00339 0.00301 0.00335 0.00355 0.00317 0.00351 -0.00142 -0.00205 -0.00198 -0.00108 -0.00171 -0.00163 -0.00219 -0.00282 -0.00274 -0.00086 -0.00049 -0.00021 0.00016 0.00091 0.00005 0.00013 -0.00073 0.00136 0.00095 0.00174 0.00133 0.00184 0.00143 -0.00055 0.00054 -0.00010 0.00099 -0.00004 -0.00105 0.00081 -0.00020 0.00480 0.00504 0.00452 0.00392 0.00415 0.00364 0.00063 0.00043 -0.00045 -0.00064 -0.00034 0.00067 -0.00015 0.00086 -0.00184 -0.00176 -0.00163 -0.00203 -0.00195 -0.00182 0.00033 -0.00097 0.00114 -0.00024 -0.00006 -0.00015 -0.00032 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0.00164 0.00099 0.00252 0.00187 0.00184 0.00119 -0.00017 0.00069 0.00054 0.00140 -0.00009 -0.00073 0.00062 -0.00003 0.00538 0.00531 0.00525 0.00464 0.00458 0.00451 0.00056 0.00052 -0.00029 -0.00033 -0.00044 0.00021 -0.00040 0.00024 -0.00194 -0.00207 -0.00219 -0.00197 -0.00210 -0.00222 2.95875 2.89223 2.93528 2.09403 2.94853 2.08796 2.09061 2.67923 2.67881 2.87976 2.09599 2.08871 2.66156 2.68206 2.87190 2.08963 2.09020 2.08860 2.68216 2.07387 2.68247 2.87339 2.07579 2.09299 2.08949 2.08597 2.08654 2.09337 2.08836 1.78531 1.96015 1.93265 1.95337 1.94740 1.88508 1.84182 1.95879 1.90790 1.96871 1.90342 1.88226 1.93091 2.24806 2.10403 1.79792 1.93901 1.96477 1.92831 1.97196 1.86341 1.92703 2.11129 2.24485 2.05372 2.12608 2.10338 1.93345 1.93308 1.94448 1.88810 1.87890 1.88365 2.08833 2.10480 2.08999 2.07143 2.10942 2.10230 2.13748 2.07254 2.07316 1.94439 1.94954 1.94140 1.86539 1.87389 1.88548 1.94532 1.94071 1.94722 1.87327 1.88441 1.86928 -0.47939 -2.63020 1.56545 1.61774 -0.53307 -2.62061 -2.55646 1.57592 -0.51162 0.31577 -2.84696 -1.78607 1.33438 2.38242 -0.78032 -0.97567 1.11951 -3.06680 1.02101 3.11620 -1.07011 -3.11183 -1.01665 1.08023 0.47053 -1.59425 2.60006 2.61502 0.55023 -1.53864 -1.57734 2.64106 0.55219 -0.02164 3.11760 3.13909 -0.00486 -3.12321 0.02279 -0.00459 3.14141 -0.28413 2.86005 1.78813 -1.35088 -2.40880 0.73538 0.00528 3.13396 -3.13913 -0.01046 0.01401 -3.12185 -3.13192 0.01539 -1.34083 0.74395 2.85228 1.80529 -2.39311 -0.28479 0.00375 -3.13000 -3.12504 0.02440 -0.01369 3.12217 3.12009 -0.02723 -0.36515 1.72431 -2.47322 2.78443 -1.40930 0.67636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000046 0.009650 0.002290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.034592e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 2 3 7 13 4 14 15 5 6 5 16 17 8 10 11 18 19 20 9 21 10 12 22 23 24 25 26 27 28 1.5655 1.531 1.5527 1.1082 1.5603 1.105 1.1065 1.4177 1.4175 1.5242 1.1092 1.1052 1.4084 1.4193 1.5197 1.1059 1.1062 1.1053 1.4193 1.0975 1.4194 1.5206 1.0985 1.1075 1.1058 1.104 1.1042 1.1077 1.1052 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 7 1 1 1 4 4 14 1 1 5 2 2 2 5 5 16 3 3 4 3 3 10 1 1 1 18 18 19 5 5 9 8 8 10 6 6 9 6 6 6 23 23 24 9 9 9 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 3 7 13 7 13 13 4 14 15 14 15 15 5 6 6 5 16 17 16 17 17 4 8 8 10 11 11 18 19 20 19 20 20 9 21 21 10 12 12 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.2643 112.3606 110.6905 111.9485 111.5422 108.0269 105.5323 112.2458 109.2666 112.8063 109.0498 107.871 110.638 128.7958 120.5554 102.9923 111.0842 112.5781 110.4325 113.0209 106.8053 110.3971 120.968 128.6346 117.6689 121.8366 120.4939 110.8164 110.7805 111.3957 108.166 107.6408 107.9022 119.6475 120.5953 119.7525 118.6918 120.8624 120.4442 122.4632 118.7445 118.7914 111.4008 111.6969 111.2063 106.8862 107.3775 108.0497 111.4345 111.2009 111.5421 107.3458 107.9842 107.117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 3 7 7 7 13 13 13 2 2 7 7 13 13 2 2 2 3 3 3 13 13 13 1 1 1 14 14 14 15 15 15 1 1 6 6 1 1 5 5 2 2 16 16 17 17 3 3 4 4 3 3 11 11 3 3 3 10 10 10 5 5 21 21 8 8 12 12 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 4 14 15 4 14 15 4 14 15 5 6 5 6 5 6 18 19 20 18 19 20 18 19 20 5 16 17 5 16 17 5 16 17 4 8 4 8 10 11 10 11 3 8 3 8 3 8 9 21 9 21 9 22 9 22 23 24 25 23 24 25 10 12 10 12 6 22 6 22 26 27 28 26 27 -27.5395 -150.793 89.5904 92.6609 -30.5926 -150.2092 -146.4714 90.2752 -29.3414 18.1038 -163.1084 -102.3833 76.4045 136.4331 -44.7791 -56.1971 63.8707 -176.0102 58.2224 178.2902 -61.5907 -178.5846 -58.5168 61.6023 27.0664 -91.1588 149.1119 149.9629 31.7377 -87.9916 -90.2101 151.5647 31.8355 -1.1854 178.6458 179.9117 -0.2572 -178.9737 1.3197 -0.291 180.0024 -16.3733 163.8121 102.3077 -77.5069 -138.1198 42.0656 0.3123 179.5229 -179.8903 -0.6797 0.8078 -178.827 -179.4815 0.8837 -77.1319 42.321 163.1228 103.1697 -137.3774 -16.5757 0.1826 -179.3658 -179.0347 1.4169 -0.7594 178.8752 178.7909 -1.5744 -20.8102 98.9139 -141.5797 159.6493 -80.6266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 144.1284 AuxInfo=1/0/N:12,7,11,2,4,10,8,9,1,6,5,3/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:28CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s1;s5;s8;s6s9;s6;s9;s1;s2;s2;s4;s4;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543921 0.000000 1.502523 2.347971 0.000000 2.477157 1.536719 2.387549 0.000000 2.394263 2.343349 1.400550 1.495577 0.000000 2.596288 3.697636 1.385738 3.701040 2.424288 0.000000 1.523964 2.550521 2.509636 3.297405 3.341210 3.320805 0.000000 3.707925 3.691566 2.425033 2.587892 1.384727 2.827566 4.561495 0.000000 4.259587 4.659604 2.770250 3.820857 2.387869 2.432878 5.047393 1.396306 0.000000 3.829584 4.662024 2.389257 4.251500 2.769159 1.396388 4.541378 2.432939 1.403772 0.000000 3.119386 4.519603 2.524592 4.904544 3.807292 1.488144 3.559948 4.315020 3.782516 2.482601 0.000000 5.751140 6.071468 4.262759 5.084546 3.758767 3.792901 6.496223 2.498783 1.492622 2.503982 4.984076 0.000000 1.095390 2.169821 2.160021 3.361856 3.219744 2.887709 2.162633 4.456285 4.841684 4.209819 2.988330 6.315828 0.000000 2.218894 1.094948 3.306259 2.198719 3.297327 4.642134 2.679296 4.627590 5.655847 5.661857 5.335948 7.055950 2.748969 0.000000 2.163495 1.099547 2.818526 2.155200 2.809216 4.035029 3.434473 4.025035 4.944979 4.948879 4.796134 6.304702 2.318743 1.762152 0.000000 2.970209 2.186227 2.974999 1.094809 2.136629 4.229973 3.288129 3.034280 4.262690 4.741851 5.405185 5.448699 3.987154 2.433928 3.043357 0.000000 3.388438 2.186575 3.242007 1.093541 2.164693 4.477874 4.338876 2.880959 4.211754 4.855180 5.734502 5.301959 4.115474 2.730573 2.351685 1.793340 0.000000 2.184289 2.806670 2.755983 3.074149 3.207595 3.624516 1.095952 4.302707 4.898676 4.618679 4.138441 6.266314 3.086352 2.863437 3.853014 2.727172 4.144127 0.000000 2.165020 2.824662 3.455954 3.846977 4.205301 4.326976 1.095074 5.501289 6.083711 5.593296 4.420999 7.544554 2.503518 2.550061 3.625384 3.789231 4.794086 1.770893 0.000000 2.175170 3.505917 2.820095 4.186256 3.902290 3.165218 1.094755 4.965723 5.162708 4.403283 3.010779 6.563918 2.516683 3.741316 4.283785 4.203121 5.245645 1.766276 1.768312 0.000000 4.541519 4.217393 3.408920 2.862981 2.148794 3.912978 5.358495 1.085484 2.168255 3.423176 5.400502 2.724726 5.336395 5.050549 4.512665 3.167791 2.825728 4.971763 6.230747 5.868460 0.000000 4.740689 5.690522 3.380697 5.339065 3.857188 2.157758 5.355353 3.411247 2.156376 1.088187 2.681786 2.696786 4.993628 6.683618 5.938823 5.808439 5.930126 5.475949 6.403229 5.038257 4.314352 0.000000 3.333827 4.834428 2.966810 5.236917 4.250444 2.130502 3.276570 4.819233 4.338955 3.090552 1.094335 5.522433 3.329811 5.500578 5.302277 5.539580 6.184010 3.788020 4.113643 2.462352 5.884217 3.246117 0.000000 2.909963 4.287988 2.751863 4.982198 4.101582 2.140775 3.517965 4.824831 4.488783 3.296452 1.094587 5.759350 2.404475 5.047475 4.395738 5.592431 5.758281 4.325991 4.179002 3.064507 5.890683 3.585044 1.782731 0.000000 4.166450 5.500364 3.410910 5.787429 4.558564 2.150082 4.649838 4.807141 3.989469 2.595757 1.095543 4.943887 3.970368 6.369384 5.679967 6.328367 6.540830 5.186019 5.506917 4.048884 5.872140 2.347829 1.771211 1.756503 0.000000 6.207120 6.264283 4.780115 5.122720 3.991949 4.562903 7.041518 2.624847 2.150700 3.397133 5.857608 1.095231 6.811458 7.222298 6.425446 5.491578 5.122360 6.756361 8.042753 7.252796 2.419098 3.723627 6.440616 6.539754 5.888079 0.000000 6.217835 6.624539 4.753339 5.585031 4.293732 4.228977 6.734794 3.080070 2.132088 2.952290 5.337272 1.094479 6.866926 7.542120 7.003471 5.757984 5.905988 6.380387 7.807770 6.722790 3.249686 2.997757 5.685660 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 1.17426 0.81406 0.72272 0.59126 0.87624 0.88741 0.88848 0.08369 0.06766 0.10272 1.17429 0.81416 0.72468 0.63605 0.90264 0.84985 0.91487 0.18787 0.06565 0.21701 1.17431 0.81370 0.75134 0.41325 0.90608 0.92985 0.79332 -0.06361 -0.06287 0.20686 1.17420 0.81418 0.72397 0.62935 0.86907 0.91227 0.92285 0.12426 0.17459 0.24608 1.17435 0.81375 0.75839 0.36151 0.93455 0.91383 0.76416 -0.10657 -0.15032 0.19743 1.17432 0.81380 0.75589 0.36566 0.93797 0.91365 0.76899 -0.14096 -0.11321 0.19872 1.17422 0.81427 0.72732 0.68620 0.91501 0.92337 0.88508 0.22179 0.24448 0.15512 1.17429 0.81394 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0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,7,11,2,4,10,8,9,1,6,5,3/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:28CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s1;s5;s8;s6s9;s6;s9;s1;s2;s2;s4;s4;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565526 0.000000 1.531017 2.411051 0.000000 2.488718 1.560323 2.416454 0.000000 2.425677 2.413949 1.417692 1.524199 0.000000 2.659454 3.790360 1.417477 3.760981 2.462170 0.000000 1.552678 2.590593 2.555752 3.338872 3.386920 3.397559 0.000000 3.763527 3.784316 2.459336 2.643372 1.408416 2.863045 4.629807 0.000000 4.355822 4.787530 2.840028 3.905473 2.444495 2.488319 5.154349 1.419271 0.000000 3.901186 4.760045 2.427355 4.308369 2.797496 1.419293 4.629094 2.441998 1.419400 0.000000 3.180006 4.608881 2.567363 4.974559 3.866815 1.519703 3.620938 4.382588 3.873204 2.552041 0.000000 5.875029 6.229259 4.360438 5.199171 3.844994 3.873514 6.623661 2.557473 1.520589 2.552279 5.100682 0.000000 1.108242 2.214740 2.195051 3.402010 3.278213 2.941600 2.168875 4.535673 4.952860 4.285577 3.023545 6.459070 0.000000 2.231960 1.104980 3.359635 2.234321 3.361178 4.725656 2.684740 4.716740 5.776824 5.752131 5.411099 7.206088 2.788124 0.000000 2.195060 1.106471 2.897536 2.187666 2.904706 4.142612 3.480395 4.144971 5.098323 5.067170 4.900282 6.494587 2.381270 1.787637 0.000000 3.011124 2.215867 3.036674 1.109178 2.175741 4.326921 3.354614 3.095860 4.363459 4.830464 5.512191 5.569461 4.047986 2.452834 3.074601 0.000000 3.425911 2.231627 3.289055 1.105167 2.205012 4.550357 4.398674 2.936817 4.293429 4.915897 5.825041 5.413976 4.191406 2.797921 2.413393 1.777778 0.000000 2.203232 2.820902 2.806958 3.094562 3.241346 3.721133 1.105893 4.366198 5.011138 4.722938 4.229229 6.396869 3.097590 2.829005 3.876513 2.769262 4.172043 0.000000 2.203011 2.881357 3.515615 3.921169 4.279141 4.405984 1.106207 5.596527 6.208529 5.688410 4.468438 7.691170 2.505443 2.580808 3.676150 3.887699 4.889100 1.791508 0.000000 2.210123 3.555003 2.841938 4.216516 3.921182 3.211839 1.105300 4.998609 5.231300 4.460342 3.051407 6.649310 2.534334 3.763381 4.345987 4.259032 5.296292 1.784810 1.788037 0.000000 4.606351 4.315882 3.455156 2.929022 2.182125 3.960527 5.439611 1.097516 2.182860 3.439282 5.480065 2.766626 5.427950 5.151980 4.635648 3.230484 2.883622 5.043920 6.343826 5.914517 0.000000 4.816202 5.792489 3.422212 5.405569 3.895898 2.172716 5.450351 3.433615 2.173326 1.098514 2.740768 2.741331 5.065054 6.778640 6.057542 5.911979 5.999612 5.596729 6.500177 5.104332 4.342194 0.000000 3.389678 4.918690 3.016220 5.312405 4.314943 2.182769 3.325777 4.897809 4.445354 3.181929 1.107547 5.651163 3.345985 5.561182 5.397444 5.654423 6.278100 3.879664 4.141597 2.486955 5.976913 3.338094 0.000000 2.964502 4.369318 2.799717 5.050299 4.172084 2.185155 3.565541 4.908963 4.599343 3.378825 1.105822 5.900891 2.433920 5.117549 4.493243 5.692852 5.854303 4.398094 4.207174 3.104591 5.986211 3.655494 1.777924 0.000000 4.239119 5.605146 3.463111 5.869916 4.628560 2.177619 4.717118 4.881453 4.079173 2.666052 1.103980 5.060928 4.025103 6.460454 5.805712 6.444369 6.645481 5.282667 5.560676 4.092039 5.957342 2.405644 1.782077 1.788331 0.000000 6.336100 6.428007 4.884415 5.240978 4.084186 4.652845 7.170916 2.689552 2.181457 3.449597 5.985732 1.104244 6.969312 7.381535 6.627073 5.602217 5.238969 6.878730 8.196905 7.340955 2.461347 3.774564 6.576465 6.696686 6.020438 0.000000 6.352128 6.794496 4.863253 5.718149 4.392439 4.322261 6.869912 3.155833 2.181185 3.020609 5.459289 1.107737 7.013537 7.698911 7.202632 5.900514 6.033901 6.524927 7.961074 6.810197 3.315972 3.067788 5.821160 6.379107 5.404766 1.782079 0.000000 6.397397 6.863019 4.873279 5.985855 4.572198 4.145874 7.227011 3.398473 2.183526 2.755885 5.163789 1.105194 6.826298 7.893964 7.013922 6.472084 6.188137 7.133588 8.291709 7.156427 3.706264 2.568124 5.814208 5.941495 4.899583 1.787294 1.780223 0.000000 1.4539680 0.7528673 0.5367362 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= 150 150 150 150 150 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 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= 5243 LenP2D= 18185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.88D-04 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.938082875312 -466.041640267614 -0.103557392302 -466.224524936874 -0.182884669259 -466.222650319244 0.001874617629 -466.229012274493 -0.006361955249 -466.229259159876 -0.000246885382 -466.229268732077 -0.000009572201 -466.229383249647 -0.000114517570 -466.229383254933 -0.000000005287 -466.229383432148 -0.000000177214 -466.229383472392 -0.000000040245 -466.229383483624 -0.000000011232 -466.229383483855 -0.000000000231 -466.229383483883 -0.000000000028 -466.229383483873 0.000000000010 -466.229383484 15 4.645264333230e+02 -2.475921236507e+03 8.481097715426e+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= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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. -1.24471836e-01 5.63402808e-02 -1.51754858e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 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 -0.001664984 -0.007446092 0.003903475 -0.013957792 -0.006292831 0.006664837 -0.005920779 -0.002289252 0.001858579 -0.003044732 0.001761218 0.005145190 -0.000912249 -0.003838991 -0.005249588 0.009626230 0.012414843 0.002493788 -0.005056358 0.005108831 -0.004131776 -0.000336645 -0.004519674 -0.000673109 0.012852319 0.000969359 0.000891666 0.005675313 -0.005985171 -0.001405216 -0.003608886 0.008772895 0.003232685 0.007685335 -0.002082292 0.002214796 -0.003684163 0.007125870 0.003159348 -0.007184637 -0.000197667 -0.002276545 0.000060565 -0.000705486 0.005007675 -0.001720448 -0.005989896 -0.006537370 0.000551919 -0.008434932 -0.000370546 0.002480822 -0.004355820 -0.003806247 -0.007392534 0.000384724 -0.000431492 0.001504804 0.006541680 -0.002460573 0.004227885 -0.006558137 0.000085281 0.003991879 0.004377426 0.001034697 -0.005067067 0.006152218 -0.004770763 -0.007662777 0.002681851 0.002403456 0.004695731 0.002954713 -0.000322963 0.001863008 -0.005762232 -0.000505648 0.006440909 0.000771768 -0.006397522 0.005557333 0.004441079 0.001243885 0.013957792 0.005047472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.238662149321 -466.238728982816 -0.000066833496 -466.238728431825 0.000000550991 -466.238841056782 -0.000112624957 -466.238840846305 0.000000210477 -466.238841241875 -0.000000395570 -466.238841275443 -0.000000033568 -466.238841277607 -0.000000002163 -466.238841277794 -0.000000000187 -466.238841277805 -0.000000000011 -466.238841277817 -0.000000000012 -466.238841278 11 4.636605517184e+02 -2.451354698598e+03 8.363418803349e+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= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.902679 -9.902150 -9.899964 -9.894412 -9.890639 -9.888948 -9.887570 -9.886564 -9.885931 -9.885713 -9.883790 -9.879184 -0.782860 -0.734456 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0.74702 0.57679 0.91704 0.91667 0.78556 0.19263 0.19973 0.26611 1.17419 0.81429 0.72269 0.72757 0.93053 0.87948 0.91975 0.25291 0.17456 0.22913 1.17420 0.81432 0.72315 0.73145 0.87728 0.92978 0.92241 0.16305 0.25189 0.23389 0.51732 0.26446 0.51487 0.27476 0.51511 0.26146 0.51152 0.26289 0.51326 0.26083 0.51091 0.26294 0.51184 0.27229 0.51245 0.26586 0.51684 0.24112 0.51707 0.25291 0.50857 0.26041 0.50974 0.26712 0.51157 0.26131 0.51126 0.26693 0.50768 0.26135 0.50996 0.26713 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 C C 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 -0.205883 -0.468698 0.149224 -0.576574 0.315966 0.304230 -0.732650 -0.632774 0.487323 -0.589892 -0.825090 -0.821412 0.218218 0.210371 0.223428 0.225590 0.225911 0.226143 0.215866 0.221683 0.242044 0.230019 0.231018 0.223134 0.227118 0.221815 0.230970 0.222904 0.00000 -1.30949037e-01 5.42726838e-02 -2.73899229e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3328 0.1379 -0.0696 0.3670 -68.2085 -68.5454 -75.7170 0.1148 -0.7731 0.6770 2.6151 2.2782 -4.8934 0.1148 -0.7731 0.6770 16.9867 -5.9434 2.0956 6.2008 -1.8715 0.4108 -2.0362 -2.1897 1.7891 0.1992 -1849.9584 -957.1206 -208.6499 15.1210 -6.9278 7.5186 -3.1224 -12.9203 -0.4424 -469.0368 -355.2699 -198.7852 7.3386 1.5097 5.1540 0 -466.2388413 5.525E-9 9.62E-5 1.9442996,1.6937961,-3.6380957,0.0853592,-0.5748179,0.5033433 C01 [X(C12H16)] -0.130949 0.0542727 -0.0273899 @ 0.000386929 0.000055645 0.000336117 -0.000014528 -0.000042683 -0.000003733 -0.000289981 0.000139947 -0.000070652 0.000085692 0.000135959 -0.000186601 -0.000157298 -0.000150660 0.000026130 0.000001191 -0.000031199 0.000028341 -0.000138135 0.000099739 -0.000297033 0.000042892 -0.000115562 0.000014082 0.000071470 -0.000030327 -0.000060999 0.000046647 0.000124055 0.000115332 -0.000016211 -0.000011840 -0.000006719 -0.000043518 -0.000018401 0.000056937 -0.000016680 -0.000053915 -0.000088086 0.000008853 -0.000000570 0.000070116 -0.000075606 -0.000060876 -0.000084649 -0.000009741 -0.000030482 0.000076321 0.000020086 -0.000011003 0.000063068 -0.000011927 0.000009193 0.000082536 0.000073790 0.000013006 0.000025131 0.000008382 -0.000036188 -0.000024919 -0.000034679 0.000054230 -0.000029573 -0.000011896 -0.000068931 -0.000033863 -0.000015038 0.000009893 0.000025576 0.000110712 0.000043642 0.000009221 -0.000096402 0.000011765 -0.000025960 0.000052377 0.000068716 0.000014568 0.000004332 -0.000031139 0.000005334 0.000018287 -0.000072013 -0.000036021 144.1284 AuxInfo=1/0/N:12,7,11,2,4,10,8,9,1,6,5,3/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:28CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s1;s5;s8;s6s9;s6;s9;s1;s2;s2;s4;s4;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000037476 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,7,11,2,4,10,8,9,1,6,5,3/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:28CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s1;s5;s8;s6s9;s6;s9;s1;s2;s2;s4;s4;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18848.inp" -scrdir="/scratch/" chk=000037476-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 000037476 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000376 0.000103 0.140191 0.032700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.279803e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.1134361228 152 352 152 44 44 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 0 144.1284 AuxInfo=1/0/N:12,7,11,2,4,10,8,9,1,6,5,3/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:28CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s1;s5;s8;s6s9;s6;s9;s1;s2;s2;s4;s4;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565526 0.000000 1.531017 2.411052 0.000000 2.488718 1.560323 2.416455 0.000000 2.425676 2.413948 1.417692 1.524199 0.000000 2.659454 3.790360 1.417477 3.760981 2.462170 0.000000 1.552678 2.590593 2.555752 3.338871 3.386919 3.397559 0.000000 3.763527 3.784316 2.459336 2.643372 1.408417 2.863045 4.629807 0.000000 4.355821 4.787530 2.840028 3.905472 2.444495 2.488319 5.154349 1.419270 0.000000 3.901186 4.760045 2.427355 4.308368 2.797496 1.419293 4.629095 2.441997 1.419399 0.000000 3.180006 4.608881 2.567363 4.974559 3.866815 1.519703 3.620938 4.382588 3.873204 2.552041 0.000000 5.875029 6.229259 4.360438 5.199171 3.844994 3.873513 6.623661 2.557473 1.520589 2.552278 5.100682 0.000000 1.108242 2.214741 2.195051 3.402010 3.278212 2.941600 2.168875 4.535673 4.952860 4.285577 3.023545 6.459070 0.000000 2.231959 1.104980 3.359635 2.234321 3.361178 4.725656 2.684739 4.716740 5.776823 5.752131 5.411099 7.206088 2.788123 0.000000 2.195060 1.106471 2.897537 2.187666 2.904706 4.142613 3.480395 4.144972 5.098323 5.067170 4.900282 6.494587 2.381270 1.787637 0.000000 3.011123 2.215867 3.036674 1.109178 2.175741 4.326921 3.354614 3.095860 4.363459 4.830464 5.512191 5.569461 4.047986 2.452833 3.074601 0.000000 3.425910 2.231626 3.289055 1.105167 2.205012 4.550357 4.398674 2.936817 4.293429 4.915897 5.825041 5.413976 4.191406 2.797921 2.413393 1.777778 0.000000 2.203231 2.820902 2.806958 3.094561 3.241346 3.721133 1.105892 4.366197 5.011138 4.722938 4.229230 6.396869 3.097590 2.829004 3.876513 2.769261 4.172043 0.000000 2.203011 2.881357 3.515615 3.921168 4.279140 4.405984 1.106207 5.596527 6.208529 5.688410 4.468438 7.691170 2.505443 2.580807 3.676149 3.887698 4.889099 1.791508 0.000000 2.210123 3.555004 2.841938 4.216516 3.921182 3.211840 1.105301 4.998609 5.231301 4.460343 3.051408 6.649310 2.534334 3.763380 4.345987 4.259032 5.296292 1.784810 1.788037 0.000000 4.606351 4.315882 3.455156 2.929022 2.182126 3.960528 5.439611 1.097517 2.182860 3.439282 5.480066 2.766627 5.427950 5.151980 4.635648 3.230484 2.883622 5.043920 6.343826 5.914517 0.000000 4.816202 5.792489 3.422212 5.405569 3.895899 2.172716 5.450352 3.433615 2.173326 1.098514 2.740768 2.741330 5.065054 6.778639 6.057543 5.911979 5.999612 5.596729 6.500177 5.104332 4.342194 0.000000 3.389679 4.918690 3.016220 5.312405 4.314943 2.182769 3.325777 4.897809 4.445355 3.181930 1.107548 5.651163 3.345985 5.561181 5.397445 5.654423 6.278100 3.879664 4.141597 2.486955 5.976914 3.338095 0.000000 2.964502 4.369318 2.799717 5.050299 4.172084 2.185155 3.565541 4.908963 4.599344 3.378826 1.105822 5.900891 2.433919 5.117548 4.493243 5.692852 5.854302 4.398094 4.207173 3.104591 5.986211 3.655495 1.777925 0.000000 4.239120 5.605147 3.463111 5.869916 4.628560 2.177619 4.717118 4.881453 4.079173 2.666053 1.103980 5.060928 4.025104 6.460454 5.805713 6.444369 6.645481 5.282667 5.560676 4.092039 5.957343 2.405644 1.782077 1.788332 0.000000 6.336099 6.428006 4.884415 5.240978 4.084187 4.652845 7.170916 2.689552 2.181457 3.449597 5.985732 1.104244 6.969313 7.381534 6.627074 5.602217 5.238969 6.878730 8.196904 7.340955 2.461347 3.774564 6.576465 6.696686 6.020438 0.000000 6.352128 6.794495 4.863253 5.718148 4.392439 4.322261 6.869912 3.155833 2.181186 3.020608 5.459289 1.107736 7.013537 7.698911 7.202632 5.900513 6.033901 6.524926 7.961074 6.810197 3.315972 3.067788 5.821160 6.379107 5.404766 1.782079 0.000000 6.397396 6.863019 4.873279 5.985855 4.572198 4.145873 7.227011 3.398474 2.183526 2.755884 5.163789 1.105194 6.826298 7.893964 7.013923 6.472084 6.188138 7.133588 8.291709 7.156427 3.706265 2.568123 5.814208 5.941496 4.899582 1.787294 1.780223 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:12,7,11,2,4,10,8,9,1,6,5,3/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:28CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s1;s5;s8;s6s9;s6;s9;s1;s2;s2;s4;s4;s7;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4539681 0.7528673 0.5367363 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= 5243 LenP2D= 18185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.88D-04 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.974573102603 -466.067977508165 -0.093404405562 -466.234963821575 -0.166986313410 -466.232686363337 0.002277458238 -466.238459129585 -0.005772766248 -466.238697870878 -0.000238741293 -466.238708753014 -0.000010882137 -466.238709768920 -0.000001015906 -466.238823519867 -0.000113750946 -466.238823526383 -0.000000006517 -466.238823633912 -0.000000107529 -466.238823689997 -0.000000056085 -466.238823693175 -0.000000003178 -466.238823693222 -0.000000000047 -466.238823693230 -0.000000000008 -466.238823693236 -0.000000000005 -466.238823693 16 4.636606208241e+02 -2.451354811330e+03 8.363419306902e+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= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 5.46D-15 1.15D-09 XBig12= 2.39D+02 7.39D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.46D-15 1.15D-09 XBig12= 5.78D+01 1.36D+00. 84 vectors produced by pass 2 Test12= 5.46D-15 1.15D-09 XBig12= 1.53D-01 3.47D-02. 84 vectors produced by pass 3 Test12= 5.46D-15 1.15D-09 XBig12= 2.28D-05 4.59D-04. 38 vectors produced by pass 4 Test12= 5.46D-15 1.15D-09 XBig12= 2.54D-09 4.47D-06. 3 vectors produced by pass 5 Test12= 5.46D-15 1.15D-09 XBig12= 1.87D-13 3.58D-08. 1 vectors produced by pass 6 Test12= 5.46D-15 1.15D-09 XBig12= 3.70D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.640 0.611 136.589 -2.681 -2.292 81.049 264.016 1.171 254.338 -8.624 -9.540 132.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1130.700S Sun May 7 00:01:50 2017 -9.90268 -9.90215 -9.89996 -9.89441 -9.89064 -9.88895 -9.88757 -9.88656 -9.88593 -9.88571 -9.88379 -9.87919 -0.78286 -0.73445 -0.69886 -0.66950 -0.64037 -0.61277 -0.60352 -0.57277 -0.51986 -0.49658 -0.48808 -0.43637 -0.41359 -0.40388 -0.37834 -0.37021 -0.36451 -0.35921 -0.35543 -0.34955 -0.33960 -0.33548 -0.33140 -0.31257 -0.30011 -0.29575 -0.28194 -0.27622 -0.27146 -0.26697 -0.20113 -0.19166 -0.02202 -0.01867 0.08221 0.09216 0.09953 0.10364 0.11046 0.11589 0.12471 0.12839 0.13677 0.14518 0.15461 0.16029 0.16313 0.16878 0.17435 0.17914 0.18711 0.18744 0.18844 0.19974 0.21081 0.22320 0.22640 0.24258 0.24554 0.25996 0.26463 0.27195 0.27312 0.28699 0.29246 0.30085 0.31858 0.32034 0.33278 0.33958 0.34665 0.36434 0.37360 0.38262 0.38545 0.40251 0.40810 0.41181 0.43178 0.43785 0.44053 0.45299 0.46101 0.48212 0.48599 0.49050 0.49946 0.50843 0.54193 0.55516 0.56015 0.59954 0.61841 0.64334 0.65784 0.67832 0.72605 0.77089 0.80033 0.81995 0.83975 0.90150 0.90622 0.92214 0.94669 0.98527 0.99635 1.02183 1.02393 1.05088 1.07509 1.08128 1.09130 1.10002 1.11034 1.11759 1.12058 1.15970 1.19195 1.20174 1.21631 1.25510 1.27629 1.30957 1.31802 1.38642 1.42077 1.43868 22.33068 22.54896 22.58240 22.61521 22.62488 22.64486 22.65317 22.67377 22.70092 22.72289 22.75229 22.84239 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 C C 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 -0.205831 -0.468704 0.149350 -0.576561 0.315954 0.304112 -0.732709 -0.632774 0.487369 -0.589899 -0.825082 -0.821423 0.218201 0.210366 0.223421 0.225582 0.225910 0.226146 0.215875 0.221685 0.242050 0.230011 0.231017 0.223129 0.227120 0.221816 0.230969 0.222901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.012369 -0.034917 0.149350 -0.125069 0.315954 0.304112 -0.069004 -0.390724 0.487369 -0.359888 -0.143816 -0.145737 0.00000 1.32121131e-01 5.16586786e-02 2.71052180e-02 1.58640369e+02 6.10750469e-01 1.36588691e+02 -2.68142318e+00 -2.29174724e+00 8.10485246e+01 -13.3816 -0.0006 -0.0001 0.0005 3.9606 14.8421 33.5848 77.5426 97.2088 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 33.5604 77.5339 97.1544 119.5962 180.0749 210.2039 225.5960 228.1468 248.1993 266.5106 342.4305 406.9632 460.6002 472.3556 505.5718 550.0845 574.0251 582.8944 656.2414 730.7495 756.8844 795.2258 863.4806 887.3246 898.8888 930.7655 951.2570 955.2387 973.6336 1013.4707 1018.2361 1027.9433 1038.6746 1048.4694 1076.4392 1090.1578 1134.3330 1159.7807 1178.6359 1204.0976 1245.4250 1268.8267 1278.7258 1305.8597 1308.1845 1323.8345 1376.9030 1382.1369 1395.3546 1397.1597 1420.1354 1455.4466 1462.5923 1469.2796 1469.8384 1472.1424 1474.9847 1479.3208 1480.6679 1489.1597 1599.8081 1621.2386 2970.3229 2970.9672 2971.2062 2973.4965 2980.2888 3001.6429 3039.5815 3047.2580 3050.7431 3063.5839 3068.5327 3073.5242 3078.7188 3079.7098 3103.8953 3114.4531 1.0190 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