Gaussian 09 GINC-KIMIK2072 CBGUSER 000268891 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 372.5504999999998 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,19,20,21,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33SSSSSSCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s1s3;s2s3;s4s7;s5s8;s6s9;s10;s11;s12;s13;s14;s15;s4s16;s5s17;s6s18;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31681.inp" -scrdir="/scratch/" chk=000268891.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268891 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 32 32 32 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 7 8 7 9 8 9 10 19 11 20 12 21 10 22 11 23 12 24 13 14 15 16 25 17 26 18 27 19 28 20 29 21 30 31 32 33 1.8266 1.8266 1.8266 1.8266 1.8266 1.8266 1.7531 1.7381 1.7531 1.7381 1.7531 1.7381 1.4637 1.1158 1.4637 1.1158 1.4637 1.1158 1.3665 1.3665 1.3665 1.4448 1.0846 1.4448 1.0846 1.4448 1.0846 1.3608 1.0825 1.3608 1.0825 1.3608 1.0825 1.0765 1.0765 1.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 7 7 8 10 11 12 1 1 1 2 2 10 1 1 1 3 3 11 2 2 2 3 3 12 4 4 7 5 5 8 6 6 9 10 10 16 11 11 17 12 12 18 13 13 19 14 14 20 15 15 21 4 4 16 5 5 17 6 6 18 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 9 19 20 21 2 10 22 10 22 22 3 11 23 11 23 23 3 12 24 12 24 24 7 13 13 8 14 14 9 15 15 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 16 31 31 17 32 32 18 33 33 102.5055 102.5056 102.5055 92.994 92.994 92.994 112.4888 105.2761 109.9702 105.276 109.9705 113.7681 112.4888 105.276 109.9705 105.2762 109.9703 113.768 112.4888 105.2762 109.9702 105.276 109.9706 113.7681 120.2803 109.7637 129.956 120.2803 109.7637 129.9559 120.2802 109.7638 129.956 113.3045 124.9366 121.7589 113.3044 124.9367 121.7589 113.3044 124.9367 121.7589 113.6974 121.3402 124.9624 113.6974 121.3402 124.9624 113.6974 121.3403 124.9624 110.2404 121.2146 128.545 110.2405 121.2146 128.5449 110.2404 121.2146 128.545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 7 7 7 9 9 9 7 7 7 9 9 9 8 8 8 19 19 10 10 20 20 11 11 21 21 12 12 1 1 2 2 22 22 1 1 3 3 23 23 2 2 3 3 24 24 4 4 7 7 5 5 8 8 6 6 9 9 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 15 15 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 8 8 8 7 7 7 9 9 9 8 8 8 9 9 9 10 10 19 19 11 11 20 20 12 12 21 21 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 10 22 3 11 23 1 10 22 3 12 24 1 11 23 2 12 24 7 13 16 31 8 14 17 32 9 15 18 33 4 13 4 13 4 13 5 14 5 14 5 14 6 15 6 15 6 15 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 4 31 4 31 5 32 5 32 6 33 6 33 -64.7348 -178.8559 58.2032 64.7349 178.8561 -58.2029 64.7347 178.8559 -58.203 -64.7347 -178.8559 58.2032 -64.7349 -178.8561 58.203 64.7349 178.8561 -58.2028 179.9997 -0.0003 0.0003 179.9999 179.9997 -0.0002 0.0003 -180.0 179.9995 -0.0004 0.0004 180.0 -120.48 59.5198 120.4661 -59.534 -0.0071 179.9928 120.4663 -59.5338 -120.4799 59.52 -0.0068 179.9931 -120.4827 59.5171 120.4635 -59.5367 -0.0098 179.99 0.0001 -179.9996 -179.9998 0.0005 0.0001 -179.9996 -179.9998 0.0005 0.0002 -179.9994 -179.9997 0.0007 0.0001 180.0 179.9998 -0.0003 0.0002 180.0 179.9998 -0.0003 0.0002 179.9999 179.9997 -0.0006 -0.0003 -179.9999 179.9999 0.0003 -0.0003 -180.0 179.9998 0.0002 -0.0004 -179.9999 179.9999 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 15225 NPrTT= 72102 LenC2= 12145 LenP2D= 34986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.90D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01128 0.01133 0.01218 0.01246 0.01246 0.01436 0.01573 0.01574 0.01600 0.01616 0.01617 0.01749 0.01888 0.01888 0.01890 0.02062 0.02062 0.02072 0.02180 0.02180 0.02193 0.02293 0.02293 0.02295 0.05000 0.05005 0.07127 0.07278 0.07281 0.07507 0.09291 0.09297 0.09372 0.14417 0.14424 0.14704 0.15823 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.17647 0.20175 0.20664 0.20705 0.22124 0.22124 0.22394 0.22616 0.23533 0.23768 0.23769 0.23879 0.23879 0.24126 0.24126 0.24786 0.25000 0.25000 0.25569 0.28397 0.29625 0.29626 0.30387 0.30981 0.30983 0.31777 0.31998 0.32002 0.32780 0.35443 0.35443 0.35446 0.35692 0.35692 0.35742 0.36419 0.36419 0.36484 0.36506 0.36511 0.37983 0.37983 0.38815 0.48486 0.48486 0.48563 0.51761 0.51761 0.53389 RFO step: Lambda=-1.29999819D-06. 1 2 3 0.00160584 0.00000224 0.00000000 0.00000165 0.00000048 0.00000048 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 R30 R31 R32 R33 R34 R35 R36 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 A55 A56 A57 A58 A59 A60 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.60496 3.60563 3.60442 3.60493 3.60463 3.60480 3.42027 3.38518 3.42013 3.38522 3.42024 3.38531 2.81994 2.08605 2.82015 2.08619 2.82006 2.08610 2.62796 2.62800 2.62800 2.72347 2.06495 2.72346 2.06496 2.72342 2.06495 2.61986 2.06441 2.61983 2.06438 2.61988 2.06438 2.05705 2.05697 2.05701 1.72475 1.72541 1.72374 1.57685 1.57684 1.57686 1.99144 1.89568 1.86448 1.89220 1.86590 1.95543 1.99132 1.89369 1.86516 1.89556 1.86412 1.95523 1.99144 1.89389 1.86491 1.89415 1.86465 1.95611 2.10312 1.93264 2.24742 2.10247 1.93266 2.24805 2.10304 1.93262 2.24753 1.98580 2.13316 2.16423 1.98580 2.13351 2.16387 1.98586 2.13325 2.16407 1.98056 2.15768 2.14495 1.98053 2.15765 2.14501 1.98055 2.15761 2.14503 1.94893 2.07864 2.25562 1.94894 2.07872 2.25552 1.94890 2.07873 2.25556 -1.17141 2.99899 0.88660 1.17351 -2.99411 -0.88267 1.17123 -2.99724 -0.88597 -1.17264 2.99655 0.88410 -1.17399 2.99466 0.88278 1.17336 -2.99598 -0.88353 -3.14001 -0.00115 0.00097 -3.14103 -3.14019 -0.00107 0.00091 -3.14089 -3.14098 -0.00006 0.00039 -3.14154 -2.05454 1.09034 2.05586 -1.08245 0.00089 -3.13742 2.05480 -1.08384 -2.05487 1.08968 -0.00008 -3.13872 -2.05550 1.08690 2.05478 -1.08600 -0.00028 -3.14107 0.00107 -3.14085 3.13964 -0.00228 0.00099 -3.14111 3.13985 -0.00224 -0.00027 -3.14143 3.14058 -0.00058 -0.00035 3.14115 3.14158 -0.00011 -0.00031 3.14116 -3.14139 0.00008 0.00058 -3.14135 -3.14145 -0.00019 -0.00056 3.14150 3.14113 0.00000 -0.00054 3.14129 3.14118 -0.00018 -0.00062 3.14135 3.14131 0.00009 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00006 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 -0.00030 0.00001 -0.00033 0.00001 -0.00033 0.00002 0.00001 0.00001 0.00001 -0.00009 0.00000 -0.00009 0.00000 -0.00010 0.00000 -0.00006 0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00005 0.00002 0.00004 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00005 -0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00006 0.00002 0.00004 -0.00005 0.00001 0.00003 0.00001 0.00005 -0.00006 0.00000 0.00006 -0.00007 0.00001 0.00006 -0.00007 -0.00003 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00006 0.00005 -0.00009 0.00004 0.00004 -0.00008 0.00004 0.00005 -0.00008 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00000 -0.00001 -0.00006 0.00001 0.00002 0.00005 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00005 0.00006 -0.00006 -0.00003 0.00003 0.00005 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00006 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00006 0.00007 0.00005 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 -0.00012 0.00002 -0.00012 0.00002 -0.00011 0.00002 -0.00002 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-0.00014 0.00111 -0.00002 0.00106 -0.00007 0.00239 0.00067 0.00196 0.00024 0.00209 0.00037 -0.00113 -0.00097 -0.00091 -0.00074 -0.00103 -0.00086 -0.00285 -0.00137 -0.00181 -0.00032 -0.00241 -0.00094 -0.00082 0.00064 0.00026 -0.00008 0.00011 -0.00023 0.00023 0.00140 -0.00129 -0.00012 0.00048 0.00133 -0.00102 -0.00017 -0.00098 -0.00024 -0.00063 0.00011 0.00256 0.00057 0.00139 -0.00059 0.00172 0.00055 0.00088 -0.00029 0.00123 0.00039 0.00049 -0.00035 3.60472 3.60533 3.60422 3.60473 3.60438 3.60456 3.42012 3.38510 3.41997 3.38516 3.42011 3.38525 2.81880 2.08614 2.81894 2.08626 2.81886 2.08619 2.62792 2.62796 2.62796 2.72326 2.06495 2.72323 2.06495 2.72317 2.06496 2.61967 2.06441 2.61965 2.06439 2.61970 2.06439 2.05697 2.05689 2.05693 1.72506 1.72578 1.72410 1.57678 1.57677 1.57677 1.99145 1.89537 1.86440 1.89230 1.86560 1.95604 1.99113 1.89367 1.86510 1.89529 1.86406 1.95587 1.99127 1.89397 1.86472 1.89405 1.86456 1.95661 2.10305 1.93262 2.24752 2.10225 1.93266 2.24827 2.10287 1.93260 2.24772 1.98587 2.13347 2.16384 1.98586 2.13388 2.16345 1.98593 2.13363 2.16363 1.98047 2.15745 2.14526 1.98046 2.15740 2.14532 1.98048 2.15739 2.14531 1.94903 2.07809 2.25606 1.94903 2.07820 2.25595 1.94899 2.07819 2.25600 -1.17108 2.99941 0.88650 1.17331 -2.99481 -0.88265 1.17081 -2.99797 -0.88609 -1.17224 2.99714 0.88416 -1.17395 2.99506 0.88260 1.17319 -2.99624 -0.88330 -3.13739 0.00241 -0.00250 3.14045 -3.13883 0.00173 -0.00165 3.14077 -3.14048 0.00030 -0.00052 3.14149 -2.05354 1.09021 2.05697 -1.08247 0.00195 -3.13748 2.05719 -1.08317 -2.05291 1.08992 0.00201 -3.13834 -2.05663 1.08593 2.05388 -1.08674 -0.00131 3.14126 -0.00178 3.14097 3.13783 -0.00261 -0.00142 3.14114 3.13903 -0.00160 -0.00001 -3.14151 3.14068 -0.00082 -0.00012 -3.14064 3.14029 -0.00023 0.00017 -3.14070 3.14078 -0.00009 -0.00040 -3.14158 3.14110 -0.00008 0.00199 -3.14112 -3.14066 -0.00059 0.00118 -3.14135 -3.14113 -0.00047 0.00062 -3.14144 -3.14138 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000055 0.007258 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.133138e-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 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 7 8 7 9 8 9 10 19 11 20 12 21 10 22 11 23 12 24 13 14 15 16 25 17 26 18 27 19 28 20 29 21 30 31 32 33 1.9077 1.908 1.9074 1.9076 1.9075 1.9076 1.8099 1.7914 1.8099 1.7914 1.8099 1.7914 1.4922 1.1039 1.4924 1.104 1.4923 1.1039 1.3907 1.3907 1.3907 1.4412 1.0927 1.4412 1.0927 1.4412 1.0927 1.3864 1.0924 1.3864 1.0924 1.3864 1.0924 1.0885 1.0885 1.0885 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 7 8 10 11 12 1 1 1 2 2 10 1 1 1 3 3 11 2 2 2 3 3 12 4 4 7 5 5 8 6 6 9 10 10 16 11 11 17 12 12 18 13 13 19 14 14 20 15 15 21 4 4 16 5 5 17 6 6 18 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 9 19 20 21 2 10 22 10 22 22 3 11 23 11 23 23 3 12 24 12 24 24 7 13 13 8 14 14 9 15 15 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 16 31 31 17 32 32 18 33 33 98.821 98.8588 98.7628 90.3468 90.3464 90.3472 114.1014 108.6143 106.8268 108.4148 106.9085 112.038 114.0943 108.5007 106.8657 108.6076 106.8062 112.0263 114.1013 108.5119 106.8514 108.527 106.8367 112.0767 120.4996 110.7323 128.7678 120.4626 110.7334 128.8038 120.4954 110.7308 128.7738 113.7779 122.2209 124.0012 113.7782 122.2412 123.9806 113.7814 122.2262 123.9923 113.4778 123.6258 122.8964 113.4759 123.6241 122.9 113.4769 123.6219 122.9012 111.6652 119.0973 129.2375 111.6661 119.1019 129.232 111.6637 119.1023 129.2339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 7 7 7 9 9 9 7 7 7 9 9 9 8 8 8 19 19 10 10 20 20 11 11 21 21 12 12 1 1 2 2 22 22 1 1 3 3 23 23 2 2 3 3 24 24 4 4 7 7 5 5 8 8 6 6 9 9 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 15 15 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 8 8 8 7 7 7 9 9 9 8 8 8 9 9 9 10 10 19 19 11 11 20 20 12 12 21 21 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 10 22 3 11 23 1 10 22 3 12 24 1 11 23 2 12 24 7 13 16 31 8 14 17 32 9 15 18 33 4 13 4 13 4 13 5 14 5 14 5 14 6 15 6 15 6 15 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 4 31 4 31 5 32 5 32 6 33 6 -67.117 171.8295 50.7982 67.2369 -171.5498 -50.5733 67.1063 -171.7294 -50.7621 -67.1872 171.6899 50.6553 -67.2649 171.5812 50.5794 67.2284 -171.6571 -50.6225 -179.9091 -0.066 0.0556 180.032 -179.9199 -0.0612 0.052 180.0402 -179.9649 -0.0034 0.0221 180.0032 -117.7163 62.4721 117.792 -62.0197 0.0509 -179.7608 117.7311 -62.0993 -117.7353 62.4343 -0.0048 -179.8352 -117.7715 62.2748 117.7305 -62.2233 -0.0162 180.0301 0.0614 180.0427 179.888 -0.1308 0.0565 180.0277 179.9002 -0.1286 -0.0156 -179.9908 179.9418 -0.0334 -0.0199 -180.0256 179.9993 -0.0064 -0.0175 -180.0248 180.0118 0.0045 0.0335 -179.9858 180.0082 -0.0111 -0.0321 -180.0055 -180.0265 0.0001 -0.0307 -180.0173 -180.0235 -0.0101 -0.0353 -180.0139 -180.0161 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.5504999999998 AuxInfo=1/0/N:16,17,18,13,14,15,19,20,21,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33SSSSSSCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s1s3;s2s3;s4s7;s5s8;s6s9;s10;s11;s12;s13;s14;s15;s4s16;s5s17;s6s18;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037398 0.000000 3.037397 3.037398 0.000000 4.013215 4.013074 6.256048 0.000000 4.013077 6.256049 4.013214 7.583075 0.000000 6.256049 4.013242 4.013048 7.583111 7.583033 0.000000 1.826643 1.826643 3.462792 2.793442 5.422995 5.423112 0.000000 1.826644 3.462792 1.826642 5.423092 2.793442 5.422974 2.849251 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74110 1.22726 0.97874 1.00723 1.07982 0.86041 1.78854 1.80030 1.80648 0.21285 0.21086 0.20947 0.56754 0.72194 0.80598 0.28351 0.57397 0.74642 0.74110 1.22726 0.97874 1.00723 1.07981 0.86042 1.79603 1.79282 1.80647 0.21159 0.21213 0.20948 0.66583 0.62368 0.80586 0.46838 0.38910 0.74653 0.74110 1.22726 0.97874 1.00723 1.07980 0.86046 1.79869 1.79014 1.80647 0.21114 0.21258 0.20948 0.70085 0.58862 0.80591 0.53437 0.32315 0.74652 0.74103 1.22737 0.97739 1.00739 1.09261 0.84753 1.79324 1.80384 1.80042 0.21097 0.20963 0.20957 0.64236 0.77410 0.73861 0.34974 0.74190 0.54030 0.74103 1.22737 0.97739 1.00739 1.09260 0.84753 1.79655 1.80053 1.80042 0.21056 0.21005 0.20957 0.68349 0.73294 0.73860 0.47227 0.61951 0.54034 0.74103 1.22737 0.97739 1.00739 1.09261 0.84754 1.80583 1.79125 1.80042 0.20938 0.21123 0.20957 0.79883 0.61762 0.73861 0.81551 0.27612 0.54029 1.17427 0.81398 0.69150 0.94883 0.87345 0.84004 0.94202 0.07737 0.11285 0.40684 1.17427 0.81398 0.69150 0.94889 0.86303 0.85048 0.94204 0.08842 0.10172 0.40646 1.17427 0.81398 0.69150 0.94886 0.83378 0.87973 0.94203 0.11944 0.07067 0.40664 1.17430 0.81396 0.74082 0.56559 0.86502 0.86470 0.90039 -0.09588 0.24081 -0.04501 1.17430 0.81396 0.74082 0.56560 0.86493 0.86479 0.90039 0.00935 0.13561 -0.04490 1.17430 0.81396 0.74082 0.56558 0.86462 0.86510 0.90039 0.30408 -0.15907 -0.04497 1.17436 0.81409 0.75298 0.49644 0.89657 0.80665 0.92700 0.09731 0.19171 0.08474 1.17436 0.81409 0.75298 0.49641 0.86849 0.83473 0.92700 0.12668 0.16227 0.08478 1.17436 0.81409 0.75298 0.49644 0.78978 0.91345 0.92700 0.20945 0.07948 0.08475 1.17438 0.81420 0.75893 0.43626 0.88474 0.80673 0.93618 0.04824 0.20494 0.07644 1.17438 0.81420 0.75893 0.43627 0.86037 0.83110 0.93618 0.09718 0.15596 0.07639 1.17438 0.81420 0.75894 0.43627 0.79209 0.89937 0.93618 0.23438 0.01880 0.07640 1.17434 0.81418 0.75896 0.61742 0.92548 0.85002 0.87098 0.19350 0.28426 0.04457 1.17434 0.81418 0.75896 0.61742 0.90189 0.87361 0.87098 0.22184 0.25591 0.04456 1.17434 0.81418 0.75896 0.61743 0.83588 0.93962 0.87097 0.30128 0.17647 0.04459 0.50231 0.15787 0.50231 0.15790 0.50231 0.15792 0.51276 0.20219 0.51277 0.20219 0.51276 0.20223 0.51573 0.23360 0.51573 0.23363 0.51573 0.23361 0.51084 0.21190 0.51085 0.21189 0.51084 0.21191 0.0002 0.0004 -0.6270 0.6270 -156.3833 -156.3826 -155.5894 -0.0002 0.0012 0.0014 -0.2649 -0.2642 0.5291 -0.0002 0.0012 0.0014 43.4199 107.2357 -122.2695 -43.4023 -107.2487 -56.5832 0.0059 -0.0027 -56.5835 -0.0006 -6286.4501 -6286.4173 -969.1883 0.0163 -16.6877 -0.0109 -41.4735 0.0788 0.0473 -2095.4785 -1282.0135 -1282.0007 41.5432 16.8012 -0.0027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.5504999999998 AuxInfo=1/0/N:16,17,18,13,14,15,19,20,21,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33SSSSSSCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s1s3;s2s3;s4s7;s5s8;s6s9;s10;s11;s12;s13;s14;s15;s4s16;s5s17;s6s18;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.201396 0.000000 3.201660 3.201553 0.000000 4.176352 4.173641 6.437368 0.000000 4.174563 6.433816 4.175930 7.492635 0.000000 6.435586 4.175230 4.174992 7.493617 7.489117 0.000000 1.907662 1.907374 3.594660 2.871271 5.470956 5.473551 0.000000 1.908017 3.592850 1.907488 5.474973 2.870776 5.471278 2.897590 0.000000 3.593423 1.907648 1.907576 5.473590 5.470417 2.871253 2.897910 2.895864 0.000000 2.771874 2.768233 5.009150 1.809930 6.635639 6.634907 1.492246 4.242345 4.240492 0.000000 2.770333 5.008978 2.771694 6.636796 1.809857 6.634621 4.240884 1.492359 4.240528 5.440500 0.000000 5.008683 2.770173 2.770367 6.635355 6.633830 1.809913 4.241322 4.239849 1.492314 5.437848 5.439529 0.000000 3.385935 3.376981 5.700836 2.644204 7.507801 7.499896 2.599917 5.084893 5.079529 1.390657 6.146950 6.138214 0.000000 3.380810 5.704473 3.385992 7.504088 2.644172 7.507251 5.082656 2.600427 5.085080 6.143832 1.390675 6.147444 6.586148 0.000000 5.701937 3.381903 3.381752 7.503148 7.504089 2.644180 5.082710 5.081766 2.600061 6.141111 6.144555 1.390676 6.576408 6.588684 0.000000 4.651803 4.642679 7.115489 2.639072 8.660897 8.651480 3.821998 6.397481 6.391535 2.372161 7.418348 7.408547 1.441199 7.864161 7.853464 0.000000 4.646330 7.118396 4.651830 8.655002 2.639092 8.658973 6.393804 3.822292 6.396646 7.413985 2.372173 7.418197 7.864311 1.441191 7.867148 9.074980 0.000000 7.116285 4.647983 4.647193 8.655482 8.655405 2.639119 6.394889 6.393398 3.822124 7.412090 7.414779 2.372203 7.854097 7.866309 1.441174 9.063436 9.077446 0.000000 5.069053 5.062541 7.563254 1.791358 8.778377 8.772961 4.014384 6.685045 6.680823 2.554223 7.755468 7.748951 2.364548 8.393844 8.387285 1.386370 9.554810 9.548384 0.000000 5.065075 7.563096 5.068877 8.774189 1.791379 8.775026 6.680683 4.014299 6.682180 7.752126 2.554178 7.753787 8.396014 2.364500 8.395754 9.557986 1.386353 9.556606 9.851569 0.000000 7.562862 5.066346 5.065816 8.775285 8.773208 1.791427 6.682734 6.680865 4.014483 7.750837 7.752259 2.554268 8.386156 8.396705 2.364524 9.546471 9.558289 1.386382 9.845199 9.851096 0.000000 2.465146 2.466050 3.760644 2.875495 5.202054 5.207511 1.103888 2.915892 2.917425 2.163690 4.282886 4.285502 3.486346 5.356261 5.358539 4.515873 6.569766 6.573559 4.389095 6.631195 6.636288 0.000000 2.466072 3.755149 2.464745 5.207568 2.874470 5.201298 2.914576 1.103964 2.911633 4.284567 2.163703 4.280113 5.358683 3.486616 5.353850 6.574422 4.515752 6.568262 6.637177 4.388466 6.630501 2.512413 0.000000 3.756928 2.465505 2.465229 5.206886 5.200041 2.876186 2.915610 2.912543 1.103918 4.283629 4.280908 2.164248 5.354877 5.356689 3.486863 6.569980 6.570652 4.516519 6.634051 6.631011 4.389839 2.514734 2.507567 0.000000 3.324150 3.313548 5.393599 3.698997 7.490252 7.479529 2.917486 4.991159 4.984611 2.179090 5.962215 5.951030 1.092724 6.202046 6.188835 2.243307 7.509598 7.495264 3.394899 8.203356 8.189645 3.965619 5.472261 5.467671 0.000000 3.318536 5.400665 3.324622 7.486025 3.699050 7.491368 4.990429 2.918607 4.993778 5.958946 2.179321 5.964466 6.200418 1.092731 6.205591 7.506895 2.243096 7.512186 8.199097 3.394754 8.204926 5.471929 3.966602 5.473083 5.657518 0.000000 5.396064 3.319420 3.319322 7.484005 7.486907 3.699000 4.989037 4.988716 2.917755 5.955272 5.960038 2.179164 6.190430 6.204095 1.092726 7.496275 7.511719 2.243196 8.192272 8.202739 3.394836 5.472391 5.468594 3.966089 5.644039 5.662136 0.000000 5.459619 5.449123 7.906900 3.693535 9.512715 9.500035 4.794234 7.259769 7.252570 3.399696 8.206672 8.194333 2.239240 8.515200 8.501320 1.092437 9.705670 9.690017 2.181875 10.284157 10.268408 5.561215 7.530354 7.524891 2.657220 8.063014 8.049548 0.000000 5.453233 7.911427 5.459700 9.504611 3.693553 9.510945 7.255905 4.794603 7.259728 8.201059 3.399683 8.207156 8.514021 2.239201 8.519068 9.703555 1.092421 9.708767 10.278318 2.181883 10.284701 7.525507 5.561165 7.527238 8.065119 2.656853 8.069152 10.246427 0.000000 7.908285 5.455194 5.454169 9.505295 9.506225 3.693593 7.256753 7.255399 4.794316 8.199085 8.202393 3.399696 8.503316 8.516698 2.239164 9.691481 9.707310 1.092422 10.271812 10.281678 2.181922 7.529087 7.524012 5.561794 8.049846 8.067960 2.656985 10.229808 10.250970 0.000000 6.090942 6.084654 8.617821 2.508070 9.664313 9.658809 5.044140 7.690842 7.686608 3.613879 8.735466 8.728933 3.421235 9.391971 9.385529 2.239667 10.508288 10.501990 1.088545 10.754323 10.747966 5.313024 7.580876 7.577684 4.410792 9.227485 9.220839 2.669271 11.229729 11.223411 0.000000 6.087048 8.617071 6.090680 9.659455 2.508113 9.660068 7.685925 5.043962 7.687370 8.731800 3.613807 8.733288 9.394508 3.421131 9.393873 10.512046 2.239565 10.510117 10.754405 1.088504 10.753466 7.573932 5.312226 7.573768 9.232416 4.410546 9.231406 11.236617 2.669194 11.233438 11.619617 0.000000 8.617201 6.088376 6.087750 9.661157 9.658496 2.508177 7.688397 7.686368 5.044232 8.730833 8.731897 3.613917 9.384398 9.394816 3.421177 10.500026 10.511819 2.239627 10.747969 10.753559 1.088524 7.579672 7.573748 5.313802 9.218217 9.233475 4.410673 11.219890 11.236442 2.669283 11.613162 11.618319 0.000000 0.1632218 0.1630262 0.0913865 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= 251 251 251 251 251 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 15225 NPrTT= 72102 LenC2= 11907 LenP2D= 34100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.90D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 250 250 250 251 252 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2965.25407254063 -2965.25860617126 -0.004533630632 -2965.71095981628 -0.452353645014 -2965.70833882923 0.002620987050 -2965.79181013798 -0.083471308759 -2965.79278444609 -0.000974308108 -2965.79325761802 -0.000473171929 -2965.79328298131 -0.000025363292 -2965.79367057817 -0.000387596852 -2965.79367382720 -0.000003249035 -2965.79367336225 0.000000464949 -2965.79367411706 -0.000000754809 -2965.79367414259 -0.000000025530 -2965.79367414422 -0.000000001633 -2965.79367414431 -0.000000000085 -2965.79367414431 0.000000000004 -2965.79367414 16 2.958336673225e+03 -1.197910658649e+04 3.574337383288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260572 IEndB= 260572 NGot= 402653184 MDV= 402489059 LenX= 402489059 LenY= 402409094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.79882153e-05 1.57733336e-04 -2.46676050e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004525802 -0.035812238 -0.012715971 0.028791994 0.021830386 -0.012522819 -0.033266188 0.013945853 -0.012579287 0.005084304 -0.002092306 0.044067497 -0.004415480 -0.003393963 0.044092971 -0.000702466 0.005482335 0.044072838 -0.003097675 0.001290675 0.018588058 0.002627581 0.002116177 0.018587006 0.000411893 -0.003272924 0.018582252 0.007849499 -0.003302380 0.007271480 -0.006779312 -0.005140330 0.007283330 -0.001051579 0.008360172 0.007301920 0.010989034 -0.004543608 -0.023506312 -0.009430542 -0.007213124 -0.023545120 -0.001516008 0.011827394 -0.023565990 -0.014914230 0.006200574 -0.024071137 0.012856834 0.009828869 -0.024061644 0.002058757 -0.016045599 -0.024042579 0.012056595 -0.005013283 0.000997288 -0.010361623 -0.007893640 0.000980279 -0.001674486 0.012934319 0.000982787 0.001837631 -0.000792809 -0.007037093 -0.001602322 -0.001229414 -0.007076979 -0.000237788 0.001946899 -0.007081397 -0.004939650 0.002059057 -0.002137765 0.004239311 0.003234435 -0.002128019 0.000675512 -0.005322889 -0.002135457 0.004984097 -0.002085379 -0.004812204 -0.004297058 -0.003278421 -0.004808521 -0.000697011 0.005366350 -0.004811178 0.006666886 -0.002778500 0.003274513 -0.005748622 -0.004383780 0.003278172 -0.000923691 0.007171092 0.003279081 0.044092971 0.013287765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2965.82937793002 -2965.82950827435 -0.000130344339 -2965.82946848815 0.000039786200 -2965.82951464272 -0.000046154570 -2965.82983402239 -0.000319379671 -2965.82983551566 -0.000001493268 -2965.82983455189 0.000000963768 -2965.82983600243 -0.000001450536 -2965.82983607547 -0.000000073036 -2965.82983607645 -0.000000000981 -2965.82983607675 -0.000000000299 -2965.82983607676 -0.000000000015 -2965.82983608 12 2.956482529076e+03 -1.182025287692e+04 3.496122158043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260572 IEndB= 260572 NGot= 402653184 MDV= 402489059 LenX= 402489059 LenY= 402409094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125636 -88.125632 -88.125629 -88.091587 -88.091573 -88.091536 -9.979302 -9.979284 -9.979247 -9.951689 -9.951679 -9.951665 -9.937387 -9.937379 -9.937372 -9.919296 -9.919287 -9.919286 -9.918497 -9.918492 -9.918486 -7.727227 -7.727225 -7.727219 -7.692022 -7.692000 -7.691944 -5.749110 -5.749107 -5.749106 -5.744301 -5.744298 -5.744297 -5.738906 -5.738904 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5.213736 5.213780 5.216058 5.241532 5.290952 5.291298 7.261908 7.400510 7.430805 7.430863 7.471760 7.471789 22.309469 22.374434 22.374521 22.454460 22.464225 22.464281 22.569106 22.582415 22.582445 22.635119 22.657335 22.657491 22.709088 22.715284 22.715330 191.480690 191.655547 191.692571 191.692631 191.715103 191.715148 121.095926 121.095928 121.095929 121.096100 121.096125 121.096129 15.957821 15.957972 15.958039 15.954781 15.954906 15.955664 15.955725 15.955732 15.955744 15.956498 15.956450 15.956593 15.955211 15.955265 15.955531 18.391984 18.391980 18.391970 18.393453 18.393439 18.393420 17.454000 17.453998 17.453986 17.460150 17.460143 17.460141 17.470124 17.470127 17.470133 17.453636 17.453650 17.453672 17.460099 17.460102 17.460107 17.474041 17.474055 17.474063 1.666405 1.688949 1.688929 1.705928 1.688602 1.688393 2.035534 2.039453 2.039443 1.751896 1.998812 1.999101 1.970626 1.970428 1.894212 1.464139 1.469404 1.469710 1.560987 1.560992 1.483092 1.231236 1.263495 1.263715 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Thu Mar 1 00:21:48 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S S S S S C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.377579 0.377570 0.377479 0.291996 0.291862 0.292016 -0.881139 -0.880765 -0.880874 -0.024701 -0.024855 -0.024810 -0.241867 -0.241787 -0.241767 -0.141045 -0.140974 -0.141001 -0.533706 -0.533691 -0.533732 0.339817 0.339789 0.339774 0.285042 0.285041 0.285009 0.250672 0.250645 0.250656 0.277251 0.277267 0.277246 0.00000 -88.09154 -9.97930 -9.97928 -9.97925 -9.95169 -9.95168 -9.95166 -9.93739 -9.93738 -9.93737 -9.91930 -9.91929 -9.91929 -9.91850 -9.91849 -9.91849 -7.72723 -7.72722 -7.72722 -7.69202 -7.69200 -7.69194 -5.74911 -5.74911 -5.74911 -5.74430 -5.74430 -5.74430 -5.73891 -5.73890 -5.73890 -5.71528 -5.71528 -5.71523 -5.71128 -5.71126 -5.71122 -5.70081 -5.70080 -5.70075 -0.82111 -0.81689 -0.81688 -0.77656 -0.73314 -0.73307 -0.68014 -0.68002 -0.68002 -0.66210 -0.65546 -0.65540 -0.59427 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12564 -88.12563 -88.12563 -88.09159 -88.09157 -88.09154 -9.97930 -9.97928 -9.97925 -9.95169 -9.95168 -9.95166 -9.93739 -9.93738 -9.93737 -9.91930 -9.91929 -9.91929 -9.91850 -9.91849 -9.91849 -7.72723 -7.72722 -7.72722 -7.69202 -7.69200 -7.69194 -5.74911 -5.74911 -5.74911 -5.74430 -5.74430 -5.74430 -5.73891 -5.73890 -5.73890 -5.71528 -5.71528 -5.71523 -5.71128 -5.71126 -5.71122 -5.70081 -5.70080 -5.70075 -0.82111 -0.81689 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74113 1.22722 0.97931 1.00725 1.08341 0.87821 1.78784 1.79864 1.80656 0.21314 0.21135 0.20989 0.55518 0.69657 0.80098 0.32995 0.59258 0.78238 0.74113 1.22722 0.97931 1.00725 1.08345 0.87814 1.79470 1.79176 1.80659 0.21200 0.21249 0.20989 0.64505 0.60647 0.80134 0.49661 0.42492 0.78307 0.74113 1.22722 0.97931 1.00725 1.08339 0.87823 1.79719 1.78934 1.80653 0.21159 0.21289 0.20990 0.67753 0.57477 0.80055 0.55700 0.36593 0.78138 0.74106 1.22732 0.97813 1.00706 1.09498 0.86403 1.79282 1.80397 1.79860 0.21120 0.20987 0.21010 0.63382 0.77151 0.71153 0.38639 0.76594 0.54488 0.74106 1.22732 0.97813 1.00706 1.09496 0.86412 1.79633 1.80047 1.79860 0.21078 0.21029 0.21010 0.67713 0.72827 0.71147 0.50572 0.64684 0.54482 0.74106 1.22732 0.97813 1.00706 1.09498 0.86407 1.80604 1.79076 1.79860 0.20962 0.21145 0.21010 0.79706 0.60829 0.71150 0.83633 0.31603 0.54494 1.17444 0.81398 0.69301 0.96010 0.85308 0.80053 0.92018 0.08142 0.14403 0.33554 1.17444 0.81398 0.69298 0.96026 0.83651 0.81702 0.92001 0.10131 0.12452 0.33476 1.17444 0.81398 0.69300 0.96009 0.79070 0.86294 0.92005 0.15570 0.06989 0.33536 1.17442 0.81399 0.73977 0.60221 0.86226 0.85136 0.85673 -0.09858 0.23003 -0.01998 1.17442 0.81399 0.73976 0.60250 0.85881 0.85502 0.85651 0.00457 0.12644 -0.02012 1.17442 0.81399 0.73976 0.60240 0.84945 0.86423 0.85665 0.29082 -0.15943 -0.02012 1.17439 0.81413 0.75493 0.50424 0.88709 0.80030 0.92539 0.07190 0.19626 0.10101 1.17439 0.81413 0.75492 0.50427 0.85994 0.82739 0.92548 0.11100 0.15703 0.10131 1.17439 0.81413 0.75493 0.50421 0.78410 0.90330 0.92540 0.21931 0.04886 0.10110 1.17441 0.81423 0.75964 0.44799 0.89069 0.80323 0.91596 0.07194 0.21129 0.03840 1.17441 0.81423 0.75965 0.44792 0.86315 0.83087 0.91587 0.11559 0.16804 0.03804 1.17441 0.81423 0.75965 0.44796 0.78711 0.90683 0.91594 0.23744 0.04597 0.03828 1.17444 0.81419 0.75789 0.63447 0.88763 0.83282 0.87168 0.18673 0.28744 0.06114 1.17444 0.81419 0.75788 0.63447 0.87056 0.84960 0.87199 0.21836 0.25557 0.06136 1.17444 0.81419 0.75788 0.63448 0.82237 0.89797 0.87176 0.30604 0.16804 0.06119 0.50723 0.17303 0.50721 0.17333 0.50722 0.17305 0.50889 0.21498 0.50890 0.21508 0.50890 0.21499 0.51060 0.24278 0.51060 0.24274 0.51060 0.24275 0.50665 0.22688 0.50667 0.22687 0.50666 0.22687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S S S S S C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.298399 0.298630 0.298877 0.246781 0.246527 0.246663 -0.776314 -0.775784 -0.776138 -0.012204 -0.011890 -0.012167 -0.229651 -0.229874 -0.229741 -0.127801 -0.127790 -0.127835 -0.508424 -0.508423 -0.508362 0.319735 0.319456 0.319734 0.276133 0.276021 0.276115 0.246622 0.246652 0.246641 0.266475 0.266466 0.266471 0.00000 1.51299408e-03 1.66588655e-03 -1.02567835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0038 0.0042 -0.2607 0.2608 -153.6467 -153.6686 -157.4680 0.0559 -0.0448 -0.0158 1.2811 1.2592 -2.5403 0.0559 -0.0448 -0.0158 50.5263 123.6319 -92.5796 -49.9832 -123.3931 -41.4476 0.1243 0.0546 -41.4703 -0.1459 -6625.8951 -6622.9153 -1035.2921 -1.6712 -7.6626 -0.7484 -17.4673 0.5509 0.2252 -2209.0258 -1325.6402 -1324.9993 17.5977 7.7466 -0.3743 0 -2965.8298361 8.559E-9 8.856E-5 0.9524378,0.9361949,-1.8886327,0.0415563,-0.0332833,-0.0117406 C01 [X(C15H12S6)] 0.001513 0.0016659 -0.1025678 @ -0.000013903 0.000106007 0.000034790 -0.000095499 -0.000068003 0.000053328 0.000086084 -0.000046455 0.000040385 -0.000041043 -0.000117610 -0.000011234 -0.000057350 0.000090129 0.000002792 0.000012976 0.000000164 0.000009825 0.000315933 -0.000091196 -0.000053174 -0.000254170 -0.000223124 0.000001794 -0.000048893 0.000362071 -0.000040841 -0.000212271 0.000137095 0.000026337 0.000272278 0.000097017 -0.000001330 0.000029090 -0.000277676 0.000021201 0.000000643 -0.000053619 0.000042650 -0.000059023 0.000035451 0.000041662 -0.000026052 0.000027173 0.000049507 -0.000012418 -0.000031320 0.000046259 -0.000003677 0.000024380 0.000052226 0.000056901 -0.000012660 0.000049296 -0.000029591 0.000108536 -0.000114858 0.000077313 -0.000003548 -0.000100635 -0.000032894 -0.000064016 -0.000109271 -0.000025663 0.000030843 0.000005665 0.000035938 0.000005235 0.000003879 0.000026273 -0.000024804 0.000010976 0.000038675 -0.000030335 -0.000032024 -0.000043447 -0.000036581 -0.000025403 -0.000006816 0.000057393 -0.000031460 -0.000031162 0.000007215 -0.000042322 0.000019933 0.000019995 -0.000037404 0.000009524 -0.000024501 -0.000036218 -0.000033866 0.000022121 0.000043274 0.000038355 0.000015566 0.000049841 0.000007823 -0.000040941 0.000050485 372.5504999999998 AuxInfo=1/0/N:16,17,18,13,14,15,19,20,21,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33SSSSSSCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s1s3;s2s3;s4s7;s5s8;s6s9;s10;s11;s12;s13;s14;s15;s4s16;s5s17;s6s18;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000268891 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12S6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 372.5504999999998 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,19,20,21,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33SSSSSSCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s1s3;s2s3;s4s7;s5s8;s6s9;s10;s11;s12;s13;s14;s15;s4s16;s5s17;s6s18;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25915.inp" -scrdir="/scratch/" chk=000268891-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 000268891 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 32 32 32 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000095 0.143194 0.029847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.462701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2401.8183572232 282 624 282 99 99 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.5504999999998 AuxInfo=1/0/N:16,17,18,13,14,15,19,20,21,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33SSSSSSCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s1s3;s2s3;s4s7;s5s8;s6s9;s10;s11;s12;s13;s14;s15;s4s16;s5s17;s6s18;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.201396 0.000000 3.201661 3.201553 0.000000 4.176352 4.173640 6.437368 0.000000 4.174563 6.433816 4.175931 7.492635 0.000000 6.435585 4.175230 4.174992 7.493616 7.489117 0.000000 1.907662 1.907374 3.594660 2.871271 5.470956 5.473550 0.000000 1.908016 3.592850 1.907488 5.474972 2.870776 5.471278 2.897590 0.000000 3.593423 1.907649 1.907577 5.473589 5.470418 2.871253 2.897910 2.895864 0.000000 2.771874 2.768234 5.009150 1.809930 6.635640 6.634907 1.492247 4.242345 4.240492 0.000000 2.770332 5.008977 2.771694 6.636795 1.809858 6.634621 4.240883 1.492359 4.240528 5.440499 0.000000 5.008683 2.770173 2.770368 6.635354 6.633831 1.809913 4.241322 4.239850 1.492314 5.437848 5.439529 0.000000 3.385935 3.376980 5.700835 2.644204 7.507801 7.499896 2.599917 5.084893 5.079529 1.390657 6.146949 6.138214 0.000000 3.380810 5.704473 3.385992 7.504088 2.644172 7.507251 5.082656 2.600427 5.085080 6.143833 1.390675 6.147445 6.586148 0.000000 5.701936 3.381903 3.381752 7.503147 7.504089 2.644180 5.082709 5.081766 2.600061 6.141110 6.144555 1.390675 6.576408 6.588684 0.000000 4.651804 4.642680 7.115489 2.639073 8.660897 8.651480 3.821998 6.397481 6.391536 2.372161 7.418348 7.408547 1.441200 7.864162 7.853464 0.000000 4.646330 7.118396 4.651830 8.655002 2.639091 8.658973 6.393804 3.822292 6.396646 7.413985 2.372173 7.418197 7.864310 1.441190 7.867148 9.074981 0.000000 7.116285 4.647983 4.647193 8.655482 8.655406 2.639119 6.394888 6.393398 3.822124 7.412090 7.414779 2.372203 7.854097 7.866310 1.441174 9.063437 9.077445 0.000000 5.069054 5.062540 7.563255 1.791359 8.778378 8.772960 4.014384 6.685045 6.680823 2.554223 7.755468 7.748951 2.364549 8.393845 8.387284 1.386370 9.554811 9.548384 0.000000 5.065074 7.563096 5.068877 8.774189 1.791379 8.775026 6.680682 4.014298 6.682180 7.752126 2.554178 7.753787 8.396013 2.364500 8.395754 9.557987 1.386353 9.556605 9.851569 0.000000 7.562861 5.066346 5.065816 8.775284 8.773207 1.791426 6.682734 6.680865 4.014483 7.750837 7.752259 2.554268 8.386155 8.396704 2.364524 9.546471 9.558288 1.386382 9.845199 9.851095 0.000000 2.465146 2.466050 3.760644 2.875495 5.202054 5.207510 1.103889 2.915891 2.917425 2.163690 4.282885 4.285502 3.486346 5.356261 5.358539 4.515873 6.569765 6.573559 4.389095 6.631195 6.636288 0.000000 2.466072 3.755150 2.464746 5.207567 2.874470 5.201298 2.914576 1.103964 2.911633 4.284567 2.163703 4.280114 5.358683 3.486617 5.353850 6.574422 4.515751 6.568262 6.637177 4.388465 6.630501 2.512413 0.000000 3.756928 2.465505 2.465229 5.206886 5.200042 2.876185 2.915610 2.912544 1.103918 4.283630 4.280908 2.164248 5.354877 5.356689 3.486862 6.569980 6.570652 4.516519 6.634051 6.631011 4.389838 2.514735 2.507567 0.000000 3.324150 3.313547 5.393599 3.698996 7.490252 7.479528 2.917486 4.991159 4.984611 2.179090 5.962215 5.951030 1.092723 6.202046 6.188834 2.243307 7.509598 7.495264 3.394899 8.203356 8.189644 3.965618 5.472261 5.467671 0.000000 3.318535 5.400665 3.324622 7.486025 3.699050 7.491367 4.990429 2.918608 4.993778 5.958945 2.179321 5.964466 6.200418 1.092731 6.205591 7.506896 2.243096 7.512185 8.199097 3.394754 8.204925 5.471928 3.966602 5.473082 5.657518 0.000000 5.396064 3.319420 3.319322 7.484005 7.486908 3.699000 4.989037 4.988716 2.917756 5.955272 5.960038 2.179164 6.190430 6.204096 1.092727 7.496276 7.511720 2.243196 8.192273 8.202739 3.394835 5.472392 5.468595 3.966089 5.644039 5.662136 0.000000 5.459619 5.449122 7.906900 3.693535 9.512715 9.500035 4.794234 7.259769 7.252570 3.399695 8.206671 8.194332 2.239241 8.515200 8.501320 1.092437 9.705670 9.690017 2.181875 10.284157 10.268408 5.561214 7.530354 7.524891 2.657220 8.063013 8.049549 0.000000 5.453233 7.911427 5.459699 9.504610 3.693552 9.510944 7.255904 4.794603 7.259728 8.201058 3.399683 8.207156 8.514020 2.239200 8.519067 9.703555 1.092420 9.708766 10.278318 2.181883 10.284700 7.525506 5.561164 7.527237 8.065119 2.656853 8.069152 10.246426 0.000000 7.908285 5.455194 5.454169 9.505295 9.506226 3.693593 7.256753 7.255400 4.794317 8.199085 8.202393 3.399695 8.503316 8.516699 2.239165 9.691481 9.707311 1.092422 10.271812 10.281678 2.181922 7.529087 7.524012 5.561794 8.049846 8.067960 2.656985 10.229808 10.250970 0.000000 6.090942 6.084654 8.617821 2.508070 9.664313 9.658808 5.044141 7.690842 7.686608 3.613879 8.735466 8.728933 3.421235 9.391971 9.385529 2.239666 10.508288 10.501990 1.088545 10.754323 10.747965 5.313024 7.580876 7.577684 4.410792 9.227485 9.220840 2.669271 11.229729 11.223411 0.000000 6.087047 8.617071 6.090680 9.659454 2.508112 9.660068 7.685925 5.043961 7.687370 8.731800 3.613807 8.733288 9.394508 3.421130 9.393873 10.512046 2.239564 10.510116 10.754405 1.088504 10.753465 7.573932 5.312226 7.573768 9.232416 4.410545 9.231406 11.236617 2.669193 11.233438 11.619616 0.000000 8.617202 6.088377 6.087750 9.661157 9.658497 2.508177 7.688398 7.686369 5.044232 8.730833 8.731897 3.613917 9.384398 9.394817 3.421177 10.500026 10.511819 2.239627 10.747969 10.753559 1.088525 7.579673 7.573749 5.313801 9.218217 9.233476 4.410673 11.219890 11.236442 2.669283 11.613162 11.618319 0.000000 C15H12S6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.5504999999998 AuxInfo=1/0/N:16,17,18,13,14,15,19,20,21,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33SSSSSSCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s1s3;s2s3;s4s7;s5s8;s6s9;s10;s11;s12;s13;s14;s15;s4s16;s5s17;s6s18;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1632218 0.1630262 0.0913865 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= 15225 NPrTT= 72102 LenC2= 11907 LenP2D= 34100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.90D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 249 249 249 251 251 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2965.30691411474 -2965.26675958453 0.040154530217 -2965.75192341560 -0.485163831070 -2965.73145093540 0.020472480196 -2965.81771055498 -0.086259619578 -2965.82868517704 -0.010974622064 -2965.82952389533 -0.000838718288 -2965.82958103367 -0.000057138337 -2965.82958342460 -0.000002390932 -2965.82985272538 -0.000269300781 -2965.82985480034 -0.000002074963 -2965.82985437947 0.000000420868 -2965.82985496209 -0.000000582614 -2965.82985498271 -0.000000020617 -2965.82985498407 -0.000000001361 -2965.82985498413 -0.000000000063 -2965.82985498424 -0.000000000109 -2965.82985498 17 2.956482441632e+03 -1.182025291847e+04 3.496122264635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261028 IEndB= 261028 NGot= 402653184 MDV= 402488603 LenX= 402488603 LenY= 402408638 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 5.98D+02 1.00D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.32D+02 1.83D+00. 99 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.02D+00 1.21D-01. 99 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 4.09D-03 7.60D-03. 91 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.35D-06 1.45D-04. 22 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 3.39D-10 1.79D-06. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 6.41D-14 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 512 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.676 -0.018 311.372 -0.131 0.027 218.010 541.877 -0.032 541.345 -0.445 0.102 535.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3773.800S Thu Mar 1 00:37:43 2018 -88.12564 -88.12563 -88.12563 -88.09158 -88.09156 -88.09155 -9.97931 -9.97929 -9.97925 -9.95169 -9.95168 -9.95166 -9.93738 -9.93738 -9.93737 -9.91930 -9.91929 -9.91928 -9.91850 -9.91849 -9.91848 -7.72723 -7.72722 -7.72722 -7.69202 -7.69199 -7.69195 -5.74911 -5.74911 -5.74910 -5.74430 -5.74430 -5.74429 -5.73891 -5.73891 -5.73890 -5.71528 -5.71527 -5.71524 -5.71127 -5.71125 -5.71123 -5.70081 -5.70079 -5.70076 -0.82111 -0.81689 -0.81688 -0.77656 -0.73313 -0.73306 -0.68014 -0.68002 -0.68001 -0.66210 -0.65545 -0.65540 -0.59427 -0.59425 -0.55394 -0.52258 -0.51899 -0.51898 -0.48669 -0.48668 -0.48386 -0.46756 -0.45376 -0.45374 -0.41586 -0.41581 -0.40747 -0.39543 -0.36955 -0.36953 -0.36848 -0.36399 -0.35951 -0.35948 -0.34963 -0.34962 -0.33513 -0.33219 -0.33218 -0.32774 -0.31527 -0.31341 -0.31339 -0.29214 -0.29204 -0.23473 -0.23472 -0.23471 -0.22069 -0.22066 -0.21531 -0.20506 -0.19774 -0.19771 -0.07213 -0.07210 -0.05516 -0.03278 -0.03276 -0.02274 -0.01232 -0.01231 -0.00717 -0.00303 0.00434 0.00437 0.04913 0.04916 0.05564 0.05758 0.06854 0.06863 0.07459 0.11367 0.11670 0.11671 0.12655 0.12657 0.12799 0.14684 0.14688 0.15160 0.16258 0.17633 0.17663 0.20756 0.20767 0.22208 0.23140 0.23141 0.24529 0.26524 0.26528 0.28395 0.28396 0.28697 0.28861 0.28867 0.28972 0.29441 0.29449 0.30238 0.30249 0.31581 0.32805 0.33627 0.33806 0.33811 0.33849 0.33853 0.35225 0.35590 0.36193 0.36237 0.36241 0.36981 0.36986 0.37918 0.38319 0.38323 0.38697 0.40100 0.40104 0.40489 0.42570 0.42575 0.45908 0.45919 0.46849 0.46892 0.49427 0.49438 0.49754 0.50227 0.51302 0.51310 0.51837 0.54822 0.54830 0.57878 0.58432 0.58444 0.58489 0.58516 0.59658 0.59669 0.60832 0.60837 0.63065 0.63081 0.63179 0.65543 0.67604 0.67612 0.68282 0.71509 0.71564 0.76178 0.76230 0.77693 0.81134 0.81161 0.82090 0.85202 0.87782 0.88315 0.88319 0.88654 0.88665 0.89638 0.91189 0.91233 0.92747 0.95750 0.95770 0.96598 0.97693 0.97728 1.08517 1.08568 1.11755 1.11761 1.12461 1.20778 1.21019 1.21030 1.24489 1.24519 1.30771 1.36855 1.36934 1.36938 5.08457 5.08459 5.08533 5.10286 5.10383 5.10384 5.12463 5.15371 5.15375 5.16657 5.16684 5.17783 5.21374 5.21377 5.21606 5.24153 5.29094 5.29131 7.26191 7.40051 7.43080 7.43086 7.47177 7.47179 22.30947 22.37444 22.37452 22.45446 22.46423 22.46428 22.56911 22.58242 22.58244 22.63512 22.65734 22.65749 22.70909 22.71529 22.71533 191.48069 191.65555 191.69257 191.69263 191.71510 191.71515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S S S S S C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.298491 0.298544 0.299029 0.246719 0.246583 0.246663 -0.776195 -0.776059 -0.776171 -0.012137 -0.011865 -0.012187 -0.229654 -0.229940 -0.229731 -0.127880 -0.127752 -0.127784 -0.508405 -0.508414 -0.508414 0.319761 0.319457 0.319720 0.276130 0.276047 0.276109 0.246644 0.246647 0.246621 0.266468 0.266474 0.266479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S S S S S C C C C C C C C C C C C C C C 0.298491 0.298544 0.299029 0.246719 0.246583 0.246663 -0.456435 -0.456603 -0.456451 -0.012137 -0.011865 -0.012187 0.046476 0.046108 0.046379 0.118763 0.118896 0.118838 -0.241937 -0.241939 -0.241934 0.00000 1.99657272e-03 6.67741122e-04 -1.02490957e-01 3.11676390e+02 -1.82315814e-02 3.11372058e+02 -1.31342658e-01 2.72266090e-02 2.18009820e+02 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