Gaussian 09 GINC-KIMIK2079 CBGUSER 000284425 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.21359999999987 0 1 AuxInfo=1/0/N:6,16,17,12,13,14,15,8,9,10,11,4,5,7,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:31SO1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s5;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s4;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19445.inp" -scrdir="/scratch/" chk=000284425.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 000284425 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 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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 (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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 7 5 6 18 8 9 19 20 21 10 11 12 22 13 23 14 24 15 25 16 26 16 27 17 28 17 29 30 31 1.451 1.4561 1.7912 1.7433 1.5056 1.5252 1.1213 1.4037 1.4043 1.1003 1.1012 1.0965 1.397 1.3971 1.3979 1.0877 1.3963 1.0957 1.3985 1.096 1.3984 1.0951 1.3977 1.0887 1.399 1.0894 1.3991 1.0888 1.3994 1.0888 1.0878 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 6 4 4 8 4 4 4 19 19 20 1 1 10 5 5 12 5 5 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 3 4 7 4 7 7 5 6 18 6 18 18 8 9 9 19 20 21 20 21 21 10 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 17 28 28 17 29 29 13 30 30 15 31 31 120.0045 107.7699 107.6776 108.5579 108.0248 103.6081 109.9423 109.8799 108.9472 110.9242 108.8203 108.2786 119.5576 120.8775 119.5561 110.5741 112.0166 112.391 106.2654 106.9778 108.302 119.8821 119.8755 120.2089 120.0954 120.3312 119.5721 120.0372 120.2788 119.6737 119.9667 120.0805 119.9477 119.9538 120.2496 119.7882 120.2434 119.7577 119.9986 120.3337 119.6596 120.0059 119.8208 120.0388 120.1378 119.8341 120.0419 120.1211 119.7338 120.1566 120.1087 120.1942 119.9117 119.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 6 6 18 18 1 1 1 5 5 5 18 18 18 4 4 9 9 4 4 8 8 1 1 11 11 1 1 10 10 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 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 16 16 16 16 17 17 17 17 17 17 17 17 5 6 18 5 6 18 5 6 18 10 11 10 11 10 11 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 12 22 12 22 13 23 13 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 17 28 17 28 17 29 17 29 13 30 13 30 12 30 12 30 15 31 15 31 14 31 14 31 63.3517 -174.2916 -55.818 -68.0639 54.2927 172.7664 177.2846 -60.3588 58.1149 -149.5978 28.3015 -18.6292 159.2702 96.403 -85.6977 -124.7237 56.3598 113.5401 -65.3763 -5.4764 175.6072 -173.1301 -54.8044 67.3998 -51.3574 66.9682 -170.8275 67.9846 -173.6898 -51.4855 -178.9339 1.4765 -0.003 -179.5926 178.9072 -2.2607 -0.0092 178.8229 179.5484 0.3714 1.6561 -177.5208 -179.5616 -0.6144 -1.6692 177.278 0.1173 -179.6847 179.71 -0.092 -0.0927 179.5865 -178.9319 0.7474 -0.6616 179.9351 178.5164 -0.8869 0.6881 -179.9349 -178.2641 1.113 -0.2183 -179.872 179.5832 -0.0705 0.2062 179.86 -179.4719 0.1819 -0.3151 -179.8807 179.0876 -0.478 0.3018 179.8675 -179.0747 0.491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8181 LenP2D= 26564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.97D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00318 0.00441 0.01018 0.01701 0.01749 0.02052 0.02079 0.02098 0.02102 0.02104 0.02104 0.02108 0.02111 0.02114 0.02117 0.02121 0.02123 0.02127 0.02148 0.02238 0.02277 0.02978 0.04790 0.05535 0.05746 0.06712 0.07441 0.08620 0.09957 0.12777 0.13428 0.15459 0.15883 0.15984 0.15994 0.15998 0.15998 0.15999 0.16001 0.16005 0.16020 0.16025 0.16169 0.16232 0.17038 0.18756 0.21678 0.21980 0.22007 0.22021 0.22073 0.22725 0.23735 0.24919 0.25501 0.27873 0.30181 0.31691 0.33313 0.33625 0.33696 0.34130 0.34224 0.34277 0.34376 0.34764 0.34900 0.34952 0.34956 0.35012 0.35087 0.35436 0.41632 0.41730 0.41760 0.41870 0.45148 0.45672 0.45743 0.45806 0.45886 0.46096 0.46126 0.50659 0.53266 0.93123 RFO step: Lambda=-5.64928274D-08. 1 2 0.00143044 0.00000074 0.00000044 0.00000013 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 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 D76 D77 D78 3.09795 3.10383 3.97309 3.59302 2.81180 2.87512 2.08359 2.68896 2.68798 2.08996 2.08816 2.08497 2.65468 2.65502 2.66322 2.07069 2.66419 2.06845 2.67351 2.07005 2.67365 2.06973 2.67323 2.06966 2.67411 2.07018 2.67475 2.06949 2.67492 2.06955 2.07062 2.07021 2.13281 1.87853 1.86106 1.86915 1.86084 1.84248 1.84304 1.81770 1.69226 2.08865 1.96952 1.99018 2.08202 2.12549 2.07517 1.91488 1.93916 1.94579 1.88965 1.88554 1.88709 2.06201 2.06026 2.15999 2.10533 2.08493 2.09286 2.10107 2.09561 2.08650 2.05450 2.09609 2.13201 2.05460 2.10032 2.12751 2.09473 2.09300 2.09542 2.09859 2.09126 2.09330 2.09659 2.08946 2.09710 2.09631 2.08983 2.09697 2.09127 2.09635 2.09555 2.10409 2.08959 2.08940 0.88232 3.09709 -1.14425 -1.44000 0.77478 2.81662 2.86494 -1.20347 0.83837 -2.63509 0.46202 -0.33069 2.76641 1.65334 -1.53274 -1.45364 1.65362 2.79076 -0.38516 0.37409 -2.80183 -3.03809 -0.94917 1.15709 -0.98622 1.10271 -3.07422 1.42246 -2.77180 -0.66554 3.12963 -0.00022 0.02137 -3.10848 -3.12935 0.00711 -0.02195 3.11450 3.11645 0.01065 0.02208 -3.08372 -3.11842 -0.01766 -0.02401 3.07675 -0.00816 -3.13992 3.12163 -0.01013 0.00942 -3.14087 -3.12706 0.00583 -0.00337 -3.13510 3.10165 -0.03008 0.00723 3.13679 -3.09285 0.03671 -0.00474 -3.13909 3.12700 -0.00734 0.00411 3.13846 -3.12877 0.00558 -0.01221 -3.13804 3.11947 -0.00635 0.01022 3.13605 -3.11929 0.00654 -0.00010 0.00004 0.00003 -0.00006 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00012 0.00018 -0.00013 0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00010 0.00024 -0.00005 -0.00040 0.00004 0.00035 -0.00017 0.00004 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00017 0.00002 -0.00002 0.00011 0.00002 0.00003 0.00006 -0.00001 -0.00005 0.00001 0.00004 -0.00005 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 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0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00007 -0.00003 -0.00013 -0.00002 0.00012 0.00005 -0.00012 -0.00005 0.00001 -0.00003 0.00011 -0.00001 0.00000 0.00001 0.00002 -0.00013 -0.00001 0.00003 0.00006 0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00043 -0.00046 -0.00039 -0.00040 -0.00044 -0.00036 -0.00038 -0.00041 -0.00034 -0.00036 -0.00036 -0.00038 -0.00038 -0.00048 -0.00048 -0.00002 -0.00003 0.00010 0.00009 -0.00006 -0.00007 0.00039 0.00037 0.00031 0.00037 0.00034 0.00028 0.00047 0.00044 0.00039 0.00013 0.00000 0.00014 0.00002 0.00008 -0.00023 0.00007 -0.00024 0.00003 0.00007 0.00002 0.00006 -0.00027 0.00009 -0.00026 0.00010 -0.00016 -0.00002 -0.00004 0.00010 -0.00025 -0.00005 0.00006 0.00025 0.00013 -0.00008 0.00009 -0.00011 0.00034 0.00018 -0.00002 -0.00018 -0.00001 0.00007 -0.00016 -0.00007 0.00022 0.00013 0.00003 -0.00006 -0.00004 -0.00014 0.00017 0.00007 -0.00020 -0.00011 -0.00004 0.00006 -0.00016 0.00011 0.00056 -0.00031 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00005 0.00007 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00009 0.00031 -0.00008 -0.00052 0.00001 0.00047 -0.00012 -0.00008 0.00011 0.00001 -0.00003 0.00010 -0.00002 0.00001 0.00002 -0.00014 -0.00011 -0.00002 0.00014 0.00008 0.00006 0.00009 -0.00001 -0.00009 0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00002 0.00005 -0.00008 0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00098 -0.00108 -0.00096 -0.00071 -0.00081 -0.00069 -0.00072 -0.00082 -0.00069 -0.00056 -0.00054 -0.00072 -0.00069 -0.00109 -0.00106 -0.00083 -0.00066 -0.00064 -0.00046 -0.00078 -0.00061 0.00041 0.00043 0.00041 0.00019 0.00021 0.00019 0.00029 0.00031 0.00029 0.00020 0.00010 0.00004 -0.00007 -0.00010 -0.00019 0.00008 -0.00001 -0.00005 0.00005 -0.00008 0.00002 -0.00006 0.00010 -0.00003 0.00013 -0.00009 -0.00002 0.00002 0.00009 -0.00014 -0.00006 -0.00005 0.00003 0.00009 -0.00001 -0.00001 -0.00010 0.00011 0.00006 -0.00005 -0.00010 0.00003 0.00011 -0.00004 0.00004 0.00008 0.00001 0.00001 -0.00007 -0.00001 -0.00007 0.00009 0.00003 -0.00009 -0.00004 -0.00004 0.00002 3.09779 3.10393 3.97364 3.59271 2.81183 2.87514 2.08357 2.68897 2.68799 2.08997 2.08816 2.08499 2.65473 2.65509 2.66325 2.07071 2.66421 2.06846 2.67351 2.07005 2.67364 2.06974 2.67326 2.06967 2.67414 2.07019 2.67478 2.06950 2.67494 2.06956 2.07064 2.07022 2.13272 1.87884 1.86098 1.86862 1.86085 1.84295 1.84291 1.81762 1.69237 2.08866 1.96949 1.99028 2.08200 2.12550 2.07519 1.91474 1.93905 1.94576 1.88979 1.88562 1.88715 2.06210 2.06025 2.15991 2.10533 2.08496 2.09284 2.10105 2.09557 2.08655 2.05454 2.09607 2.13199 2.05465 2.10024 2.12755 2.09471 2.09299 2.09544 2.09860 2.09126 2.09329 2.09661 2.08942 2.09711 2.09633 2.08980 2.09699 2.09127 2.09636 2.09553 2.10406 2.08960 2.08942 0.88133 3.09601 -1.14521 -1.44071 0.77396 2.81593 2.86423 -1.20429 0.83768 -2.63565 0.46148 -0.33141 2.76572 1.65225 -1.53380 -1.45448 1.65296 2.79013 -0.38562 0.37331 -2.80244 -3.03768 -0.94874 1.15750 -0.98602 1.10292 -3.07402 1.42275 -2.77150 -0.66525 3.12983 -0.00012 0.02140 -3.10855 -3.12944 0.00692 -0.02188 3.11449 3.11640 0.01069 0.02201 -3.08370 -3.11848 -0.01756 -0.02404 3.07688 -0.00825 -3.13994 3.12165 -0.01004 0.00928 -3.14093 -3.12711 0.00586 -0.00328 -3.13511 3.10164 -0.03019 0.00734 3.13685 -3.09290 0.03661 -0.00471 -3.13898 3.12696 -0.00731 0.00419 3.13847 -3.12877 0.00551 -0.01222 -3.13811 3.11956 -0.00632 0.01013 3.13601 -3.11933 0.00656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000014 0.005283 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.833137e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 7 5 6 18 8 9 19 20 21 10 11 12 22 13 23 14 24 15 25 16 26 16 27 17 28 17 29 30 31 1.6394 1.6425 2.1025 1.9013 1.4879 1.5214 1.1026 1.4229 1.4224 1.106 1.105 1.1033 1.4048 1.405 1.4093 1.0958 1.4098 1.0946 1.4148 1.0954 1.4148 1.0953 1.4146 1.0952 1.4151 1.0955 1.4154 1.0951 1.4155 1.0952 1.0957 1.0955 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 5 5 6 4 4 8 4 4 4 19 19 20 1 1 10 5 5 12 5 5 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 3 4 7 4 7 7 5 6 18 6 18 18 8 9 9 19 20 21 20 21 21 10 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 17 28 28 17 29 29 13 30 30 15 31 31 122.2011 107.6319 106.6308 107.0942 106.6181 105.5662 105.5982 104.1465 96.9594 119.6708 112.8453 114.029 119.2911 121.7818 118.8985 109.7144 111.1059 111.4853 108.269 108.0335 108.1223 118.1443 118.044 123.7586 120.6263 119.4579 119.9123 120.3826 120.0693 119.5474 117.7143 120.0973 122.1552 117.7201 120.3397 121.8972 120.0192 119.9199 120.0585 120.2404 119.8203 119.9375 120.1258 119.7171 120.1547 120.1099 119.7386 120.1478 119.8207 120.1119 120.0661 120.5553 119.7245 119.714 -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|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 6 6 18 18 1 1 1 5 5 5 18 18 18 4 4 9 9 4 4 8 8 1 1 11 11 1 1 10 10 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 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 16 16 16 16 17 17 17 17 17 17 17 5 6 18 5 6 18 5 6 18 10 11 10 11 10 11 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 12 22 12 22 13 23 13 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 17 28 17 28 17 29 17 29 13 30 13 30 12 30 12 30 15 31 15 31 14 31 14 50.553 177.4502 -65.561 -82.5057 44.3915 161.3803 164.149 -68.9538 48.035 -150.9796 26.4716 -18.9473 158.5039 94.7295 -87.8193 -83.2877 94.7452 159.8989 -22.0682 21.4338 -160.5333 -174.07 -54.3835 66.2964 -56.506 63.1805 -176.1396 81.5009 -158.8126 -38.1327 179.3143 -0.0128 1.2243 -178.1029 -179.2983 0.4073 -1.2579 178.4477 178.5593 0.6099 1.2652 -176.6842 -178.6725 -1.0121 -1.3758 176.2845 -0.4677 -179.9043 178.8564 -0.5801 0.5396 -179.9586 -179.1676 0.3342 -0.1931 -179.6281 177.7113 -1.7237 0.4143 179.7249 -177.2073 2.1032 -0.2717 -179.8565 179.1641 -0.4207 0.2357 179.8207 -179.2655 0.3195 -0.6998 -179.7964 178.7327 -0.3638 0.5857 179.6823 -178.722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.21359999999987 AuxInfo=1/0/N:6,16,17,12,13,14,15,8,9,10,11,4,5,7,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:31SO1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s5;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s4;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451000 0.000000 1.456083 2.517666 0.000000 1.791236 2.626857 2.643650 0.000000 2.704618 3.115666 3.179876 1.505583 0.000000 2.718958 3.935483 3.056586 1.525187 2.496626 0.000000 1.743279 2.584693 2.594239 2.777936 4.127376 3.150048 0.000000 3.815578 3.840278 4.508155 2.514387 1.403683 3.525943 5.123296 0.000000 3.176358 3.674227 3.004790 2.531604 1.404313 3.119241 4.766699 2.426339 0.000000 2.723509 3.815911 2.925251 3.626630 4.975748 3.427610 1.397045 6.117863 5.397804 0.000000 2.723443 2.953452 3.856527 3.516417 4.855078 4.083033 1.397071 5.564174 5.731186 2.422318 0.000000 4.948234 4.848224 5.418807 3.801715 2.427449 4.694899 6.403382 1.397946 2.797411 7.369141 6.889508 0.000000 4.473684 4.716739 4.253146 3.811204 2.425870 4.396720 6.120956 2.795683 1.396312 6.783355 7.023009 2.418750 0.000000 4.025086 4.956713 4.311287 4.811330 6.240115 4.490927 2.420649 7.294260 6.755722 1.398550 2.798778 8.599978 8.147880 0.000000 4.024792 4.326673 4.991050 4.728353 6.143878 5.009505 2.420370 6.835490 7.025090 2.798439 1.398382 8.191795 8.348499 2.425984 0.000000 5.220933 5.225067 5.319246 4.311181 2.805809 5.051982 6.831309 2.424067 2.424860 7.658782 7.530157 1.397704 1.398987 8.978733 8.868832 0.000000 4.535381 5.160141 5.171602 5.264571 6.737341 5.177337 2.792178 7.602885 7.463782 2.420673 2.420938 8.961257 8.842183 1.399132 1.399419 9.516483 0.000000 2.402124 2.852695 3.576679 1.121312 2.147876 2.157849 2.946000 2.567033 3.439181 3.971773 3.228720 3.963379 4.573272 4.949684 4.374668 4.785509 5.112958 0.000000 3.701299 4.779188 4.044889 2.171728 2.688844 1.100322 4.178861 3.400462 3.350975 4.458908 4.969420 4.452776 4.413446 5.413977 5.841885 4.879259 6.032324 2.548763 0.000000 2.895698 4.238113 2.671008 2.190417 2.832920 1.101157 3.470948 4.065781 2.933850 3.459046 4.644509 5.053027 4.197457 4.613206 5.558724 5.109841 5.542141 3.095012 1.761243 0.000000 3.010866 4.260168 3.472633 2.191467 3.460290 1.096479 2.788261 4.398186 4.165804 2.845900 3.602195 5.654756 5.474669 3.668027 4.281989 6.109555 4.305704 2.466184 1.765662 1.781325 0.000000 4.088131 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74090 1.22758 0.97483 1.00637 1.14305 0.42969 1.80014 1.80023 1.80034 0.20836 0.20686 0.20846 0.75384 0.76007 0.75072 0.51848 0.17378 0.41877 1.13252 0.85907 0.95354 1.03180 1.23560 0.99605 1.18305 0.45357 0.30239 0.42657 1.13250 0.85911 0.95103 1.03167 1.23774 1.02599 1.15425 0.45942 0.32214 0.41558 1.17422 0.81385 0.70887 0.77138 0.89270 0.93083 0.85091 0.12579 0.22824 0.09791 1.17434 0.81394 0.75370 0.35302 0.87306 0.88396 0.85092 -0.18349 -0.14704 0.04982 1.17419 0.81431 0.72213 0.68932 0.93852 0.87422 0.91628 0.21514 0.12769 0.22003 1.17423 0.81385 0.74592 0.52801 0.87133 0.95186 0.85114 -0.05437 0.00471 0.20151 1.17437 0.81401 0.75397 0.54278 0.92771 0.86598 0.83404 0.10852 0.19449 0.23871 1.17434 0.81399 0.75299 0.54755 0.93321 0.87446 0.82535 0.04055 0.20344 0.17278 1.17437 0.81401 0.75531 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10.6571 11.5282 -11.9517 8.3935 19.3640 -10.5290 -4590.8594 -689.9048 -618.3314 -21.4607 179.1948 27.0034 -9.0216 32.9923 -33.3538 -922.7035 -1049.1796 -231.6556 65.0792 13.6275 11.2157 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 0 232.21359999999987 AuxInfo=1/0/N:6,16,17,12,13,14,15,8,9,10,11,4,5,7,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:31SO1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s5;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s4;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639365 0.000000 1.642474 2.873150 0.000000 2.102466 3.032475 3.024601 0.000000 2.883868 3.262565 3.583848 1.487940 0.000000 2.880757 4.248403 3.174205 1.521449 2.601928 0.000000 1.901343 2.843733 2.845887 3.190760 4.419934 3.535247 0.000000 3.551450 3.256532 4.553255 2.512054 1.422935 3.872515 5.014730 0.000000 3.717736 4.239499 3.821091 2.542963 1.422416 3.031257 5.384999 2.450357 0.000000 2.847515 4.074891 3.086584 3.979399 5.297399 3.783016 1.404796 6.126074 6.042724 0.000000 2.846211 3.115336 4.103314 3.901409 5.049820 4.512274 1.404974 5.306160 6.224037 2.478095 0.000000 4.727978 4.233942 5.510044 3.812137 2.460514 5.043343 6.326555 1.409315 2.828597 7.428892 6.619831 0.000000 4.853198 5.027991 4.922109 3.831030 2.457518 4.429506 6.623193 2.823397 1.409829 7.360028 7.375015 2.448367 0.000000 4.163759 5.204216 4.481425 5.175305 6.562155 4.915712 2.413210 7.312192 7.381344 1.414762 2.844863 8.656700 8.714939 0.000000 4.163042 4.499344 5.228732 5.115252 6.364949 5.491321 2.413501 6.645434 7.528801 2.845131 1.414837 7.978441 8.727072 2.458484 0.000000 5.279251 5.030674 5.670626 4.329529 2.841946 5.270640 7.031992 2.445833 2.449398 7.973817 7.550359 1.414614 1.415076 9.287921 8.929549 0.000000 4.679577 5.373431 5.378466 5.644800 7.013578 5.655345 2.778550 7.529944 8.028042 2.452559 2.452506 8.892531 9.317554 1.415418 1.415507 9.706994 0.000000 2.489545 3.113064 3.783020 1.102589 2.168770 2.212846 3.068200 2.654899 3.451724 4.032040 3.394473 4.052804 4.612519 5.031039 4.539186 4.854994 5.235574 0.000000 3.906783 5.140545 4.197303 2.161754 2.862232 1.105959 4.561218 4.081497 3.092664 4.790848 5.420591 5.124350 4.376886 5.819877 6.343071 5.247031 6.510666 2.698175 0.000000 2.948164 4.416587 2.639067 2.178676 2.930079 1.105006 3.815833 4.318625 2.926905 3.854571 5.003993 5.342543 4.296088 5.092674 6.002393 5.336550 6.034343 3.101890 1.791754 0.000000 3.078667 4.538473 3.453004 2.182147 3.529993 1.103318 3.083467 4.667173 4.113985 3.092648 4.028092 5.939868 5.515235 4.039615 4.787004 6.296219 4.785571 2.465776 1.787723 1.787956 0.000000 3.545424 3.014905 4.852688 2.711641 2.181515 4.184300 4.699422 1.095760 3.443010 5.938352 4.709594 2.174174 3.919009 6.995307 5.995603 3.438408 7.014909 2.414990 4.476545 4.796256 4.768261 0.000000 3.848368 4.718012 3.571609 2.772786 2.186682 2.694624 5.390467 3.446168 1.094579 5.798064 6.412305 3.923064 2.169730 7.136122 7.639152 3.437589 7.947679 3.812952 2.736606 2.272507 3.768371 4.352771 0.000000 2.942678 4.376988 2.598687 4.010970 5.233384 3.545422 2.171812 6.245485 5.731114 1.095422 3.457219 7.473496 7.049300 2.202523 3.939491 7.827240 3.458585 4.341316 4.552430 3.319862 2.976492 6.248719 5.315405 0.000000 2.944862 2.663050 4.425088 3.881802 4.792640 4.819619 2.174424 4.759806 6.067947 3.458645 1.095256 6.001868 7.082953 3.938938 2.199765 7.059729 3.456655 3.256989 5.662838 5.377348 4.536608 4.023545 6.439654 4.341053 0.000000 5.468130 4.704992 6.378954 4.684826 3.451084 6.002412 6.966688 2.173805 3.923765 8.164236 7.073238 1.095215 3.441714 9.332255 8.401929 2.180063 9.432625 4.740343 6.086969 6.369140 6.833061 2.502041 5.018183 8.306383 6.321041 0.000000 5.661714 5.934422 5.461441 4.713710 3.448463 5.071666 7.442316 3.918857 2.173426 8.055084 8.296360 3.441087 1.095492 9.430352 9.635247 2.179407 10.137155 5.576577 4.945098 4.761897 6.170609 5.014411 2.494388 7.621988 8.068569 4.347158 0.000000 5.023753 6.171861 5.066959 5.970807 7.365343 5.483358 3.410849 8.223702 8.061610 2.176448 3.939894 9.557342 9.418207 1.095127 3.449700 10.098145 2.181746 5.918856 6.330482 5.541585 4.558920 7.977186 7.690896 2.540902 5.033739 10.284751 10.056676 0.000000 5.022821 5.097387 6.206659 5.878653 7.052475 6.377714 3.411302 7.152292 8.299703 3.940202 2.176776 8.448060 9.438256 3.449668 1.095160 9.508797 2.181780 5.167302 7.165490 6.970035 5.697831 6.375315 8.503625 5.034380 2.537137 8.750370 10.395030 4.352675 0.000000 6.303252 5.940409 6.627254 5.425230 3.937669 6.339518 8.081162 3.438954 3.441415 9.033092 8.572220 2.181058 2.180982 10.355896 9.959345 1.095724 10.766392 5.929769 6.268424 6.360611 7.377836 4.343696 4.340193 8.868179 8.033011 2.512914 2.510748 11.166582 10.508727 0.000000 5.775030 6.427352 6.432892 6.683080 8.070498 6.627080 3.874058 8.566834 9.092733 3.442751 3.442677 9.936008 10.392380 2.177434 2.177400 10.776378 1.095509 6.225672 7.426657 7.019976 5.695218 8.009581 8.992485 4.366023 4.363385 10.448369 11.211198 2.508738 2.508555 11.837208 0.000000 1.0825576 0.2238901 0.2108813 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= 201 201 201 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8087 LenP2D= 25994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.06D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1088.62684817851 -1088.61409265928 0.012755519225 -1089.03480641526 -0.420713755972 -1089.05993015263 -0.025123737379 -1089.17552075906 -0.115590606430 -1089.17976587492 -0.004245115860 -1089.18037553422 -0.000609659296 -1089.18048458525 -0.000109051025 -1089.18049493906 -0.000010353809 -1089.18055678685 -0.000061847793 -1089.18055693642 -0.000000149573 -1089.18055714427 -0.000000207848 -1089.18055728898 -0.000000144713 -1089.18055730700 -0.000000018021 -1089.18055730765 -0.000000000643 -1089.18055730778 -0.000000000137 -1089.18055730783 -0.000000000048 -1089.18055730782 0.000000000014 -1089.18055731 18 1.086538906368e+03 -5.203796692802e+03 1.703581053067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.37602921e-01 -2.27859815e-01 1.93061431e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 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 1 1 0.041106755 0.000582258 0.104844712 -0.036857025 0.165763299 -0.080279468 -0.029809418 -0.154762878 -0.091124284 -0.027280038 0.000747943 0.058521449 0.003724435 0.005245191 -0.001060774 0.002709755 -0.010825349 0.006721878 0.054428372 -0.002256525 0.016150487 0.002298056 0.003055046 0.001942969 0.004197428 -0.011693651 -0.005746683 -0.006024418 -0.015633668 -0.003186848 -0.008429220 0.015098200 0.000825696 -0.005435532 0.007280348 0.005831044 -0.004359931 -0.006168372 -0.005275811 0.003935626 -0.006094521 -0.000824019 0.003452280 0.006173637 0.001317768 -0.009434586 -0.000038018 -0.002204900 0.010983193 0.000003551 0.003805044 0.001650227 -0.005393977 -0.012182840 -0.002420652 0.002679678 0.001308389 -0.000362896 -0.000793305 -0.002997121 0.005306420 -0.000113964 0.000924849 0.003578331 0.004018910 0.003078201 -0.000371977 0.001155101 0.000836587 -0.001469424 0.000938415 -0.000687689 -0.001668605 -0.000051152 -0.000967886 -0.002702558 0.003357348 0.002181404 -0.001868413 -0.002743609 -0.002641424 0.001706493 -0.003674737 -0.000099989 0.001431706 0.003707494 0.000839863 -0.005355289 0.000412668 -0.000789985 0.003340907 0.000024637 0.000939379 0.165763299 0.031185593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.26139277331 -1089.26141476215 -0.000021988844 -1089.26141358784 0.000001174317 -1089.26141486059 -0.000001272754 -1089.26141491442 -0.000000053835 -1089.26141493206 -0.000000017632 -1089.26141493492 -0.000000002862 -1089.26141493503 -0.000000000107 -1089.26141493504 -0.000000000018 -1089.26141493505 -0.000000000003 -1089.26141494 10 1.084637601896e+03 -5.090431589356e+03 1.648607095068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.261850 -18.749481 -18.748854 -9.960899 -9.956283 -9.936045 -9.935037 -9.932794 -9.932504 -9.931939 -9.927783 -9.914918 -9.914681 -9.914445 -9.912853 -9.912113 -9.909877 -7.854747 -5.875062 -5.873095 -5.870659 -0.944242 -0.858547 -0.805149 -0.790734 -0.740004 -0.711524 -0.702525 -0.682830 -0.671316 -0.628330 -0.590548 -0.572800 -0.552978 -0.548180 -0.522616 -0.488825 -0.470720 -0.442868 -0.432113 -0.429924 -0.422661 -0.413044 -0.405735 -0.401179 -0.394765 -0.381152 -0.379498 -0.363657 -0.358025 -0.348870 -0.343400 -0.337252 -0.329074 -0.327578 -0.313023 -0.304199 -0.258556 -0.252659 -0.247013 -0.235442 -0.230413 -0.223956 -0.222047 -0.208798 -0.093941 -0.075213 -0.063486 -0.043382 -0.033770 -0.004325 0.004493 0.020979 0.075212 0.080623 0.085311 0.095072 0.100992 0.103570 0.115012 0.124600 0.126388 0.134694 0.138383 0.144134 0.146376 0.153564 0.155685 0.166843 0.176791 0.192890 0.203734 0.209290 0.221041 0.228127 0.238081 0.239937 0.251838 0.261131 0.272439 0.274452 0.282136 0.296574 0.304843 0.316127 0.319208 0.322134 0.331239 0.333610 0.339112 0.346287 0.356205 0.356860 0.364238 0.365986 0.371728 0.386237 0.388617 0.390914 0.394636 0.397181 0.406923 0.412315 0.413864 0.418549 0.429900 0.436386 0.453023 0.455342 0.473244 0.485897 0.496501 0.501945 0.524520 0.567981 0.572202 0.575880 0.594996 0.600675 0.609798 0.611801 0.633006 0.636233 0.652968 0.670526 0.689174 0.696485 0.714821 0.732572 0.742780 0.767892 0.782938 0.800748 0.807236 0.855388 0.864302 0.890397 0.911969 0.913473 0.934461 0.939236 0.958780 0.963567 0.981021 0.986884 1.016702 1.026904 1.038334 1.080011 1.085833 1.109714 1.115996 1.132758 1.144306 1.179175 1.201296 1.234643 1.264815 1.308529 1.326256 1.339978 1.443255 1.469901 1.495304 1.540202 5.110940 5.180595 5.187055 7.409145 22.258576 22.309740 22.509309 22.520815 22.531593 22.546768 22.583327 22.611390 22.623733 22.651335 22.671529 22.680191 22.749259 22.769612 41.443426 41.461223 191.652083 121.097741 29.119536 29.119294 15.956702 15.953639 15.954841 15.954854 15.956170 15.955955 15.956303 15.955042 15.956131 15.954477 15.954845 15.955704 15.955751 15.955941 18.404599 17.466230 17.472084 17.476209 2.588397 2.844210 1.533241 1.488424 1.529108 1.743875 1.626243 1.600028 1.592982 2.292262 1.536891 1.488871 1.443742 1.740139 1.499763 1.243931 1.044817 1.387710 1.336742 1.421319 1.581761 1.339757 1.530694 1.199483 1.215053 1.963522 1.352104 1.626174 1.274534 1.170468 1.253439 1.412842 1.390224 1.120999 1.423462 1.370061 1.180486 1.170670 1.574779 1.367858 1.990715 2.292389 2.095023 1.907561 2.206220 1.922355 1.397938 1.396978 2.115237 2.538104 2.471255 2.656139 1.605918 1.351312 1.292000 1.247617 1.357997 1.523403 1.169151 1.194994 1.159019 1.247599 1.224207 1.250662 1.305595 1.230646 1.272154 1.211832 1.149256 1.278317 0.959106 1.263127 1.048196 1.168004 1.277826 1.282636 1.275297 1.236968 1.289439 1.334161 1.375496 1.656181 1.444553 1.451490 1.614499 1.778162 1.585012 1.660100 1.620308 1.835398 1.775977 1.693194 1.818324 1.606373 1.727599 1.616422 1.789595 1.998035 1.802295 1.807748 2.107352 2.013486 1.751485 1.864281 2.117262 1.913021 1.814124 1.831408 1.766111 1.740616 2.032218 2.332616 2.383748 2.205685 2.363223 2.367672 2.492282 2.908252 2.550114 2.485412 2.542954 2.011647 2.183286 1.968211 2.251083 2.906112 2.635745 2.688513 2.624936 2.469875 2.772274 2.668077 2.638812 2.731169 2.804167 2.869178 2.936894 2.913772 2.913892 3.116628 2.936924 3.074872 2.986677 2.991141 3.075021 3.042380 3.068445 2.956415 2.719896 2.779284 2.675676 2.663004 2.650159 2.588398 2.693181 2.668864 2.842365 2.762628 2.747846 2.976257 4.148353 3.282041 3.082648 4.704695 13.882426 13.883652 13.811829 29.747990 57.408093 57.407808 57.407355 57.412724 57.406082 57.406070 57.403479 57.395843 57.393835 57.395563 57.388519 57.391756 57.382589 57.380453 105.855555 105.852680 495.383095 1.084637601896D+03 PT3349.800S 2018-03-29T21:41:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O 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 H H 1.077531 -0.574142 -0.589433 -0.594701 0.577782 -0.691839 -0.088187 -0.454589 -0.338652 -0.250925 -0.256515 -0.221896 -0.248430 -0.220495 -0.208874 -0.242366 -0.221866 0.281444 0.253561 0.253323 0.243128 0.234231 0.289618 0.283945 0.281676 0.230741 0.232224 0.244291 0.243677 0.234332 0.241405 0.00000 -9.93605 -9.93504 -9.93279 -9.93250 -9.93194 -9.92778 -9.91492 -9.91468 -9.91445 -9.91285 -9.91211 -9.90988 -7.85475 -5.87506 -5.87309 -5.87066 -0.94424 -0.85855 -0.80515 -0.79073 -0.74000 -0.71152 -0.70253 -0.68283 -0.67132 -0.62833 -0.59055 -0.57280 -0.55298 -0.54818 -0.52262 -0.48883 -0.47072 -0.44287 -0.43211 -0.42992 -0.42266 -0.41304 -0.40573 -0.40118 -0.39477 -0.38115 -0.37950 -0.36366 -0.35802 -0.34887 -0.34340 -0.33725 -0.32907 -0.32758 -0.31302 -0.30420 -0.25856 -0.25266 -0.24701 -0.23544 -0.23041 -0.22396 -0.22205 -0.20880 -0.09394 -0.07521 -0.06349 -0.04338 -0.03377 -0.00433 0.00449 0.02098 0.07521 0.08062 0.08531 0.09507 0.10099 0.10357 0.11501 0.12460 0.12639 0.13469 0.13838 0.14413 0.14638 0.15356 0.15569 0.16684 0.17679 0.19289 0.20373 0.20929 0.22104 0.22813 0.23808 0.23994 0.25184 0.26113 0.27244 0.27445 0.28214 0.29657 0.30484 0.31613 0.31921 0.32213 0.33124 0.33361 0.33911 0.34629 0.35620 0.35686 0.36424 0.36599 0.37173 0.38624 0.38862 0.39091 0.39464 0.39718 0.40692 0.41231 0.41386 0.41855 0.42990 0.43639 0.45302 0.45534 0.47324 0.48590 0.49650 0.50194 0.52452 0.56798 0.57220 0.57588 0.59500 0.60067 0.60980 0.61180 0.63301 0.63623 0.65297 0.67053 0.68917 0.69648 0.71482 0.73257 0.74278 0.76789 0.78294 0.80075 0.80724 0.85539 0.86430 0.89040 0.91197 0.91347 0.93446 0.93924 0.95878 0.96357 0.98102 0.98688 1.01670 1.02690 1.03833 1.08001 1.08583 1.10971 1.11600 1.13276 1.14431 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74107 1.22731 0.97855 1.00486 1.13502 0.63208 1.79716 1.79546 1.79810 0.21003 0.20818 0.20980 0.69310 0.69278 0.70446 0.54123 0.25670 0.49274 1.13286 0.85891 0.97896 1.01586 1.21442 0.85505 1.18818 0.49294 0.31829 0.49294 1.13286 0.85894 0.97738 1.01790 1.23685 0.93822 1.08296 0.51083 0.36415 0.43332 1.17453 0.81383 0.72965 0.73594 0.86576 0.91767 0.75581 0.11851 0.17064 0.17568 1.17436 0.81400 0.75375 0.38633 0.87313 0.92050 0.80709 -0.15387 -0.24786 0.14766 1.17419 0.81434 0.72123 0.71200 0.93235 0.86314 0.93472 0.22745 0.12092 0.21323 1.17448 0.81390 0.74890 0.57770 0.79806 0.93636 0.82722 -0.00717 -0.01737 0.20555 1.17442 0.81402 0.75800 0.54943 0.92001 0.91723 0.76353 0.09887 0.11262 0.24118 1.17439 0.81401 0.75402 0.56227 0.90911 0.93454 0.76431 0.04739 0.18790 0.20804 1.17440 0.81407 0.75632 0.53906 0.90302 0.93163 0.77615 -0.01750 0.16907 0.21132 1.17440 0.81407 0.75563 0.54064 0.91841 0.92470 0.76771 0.06378 0.12326 0.18595 1.17441 0.81415 0.75608 0.52241 0.90471 0.93373 0.76862 0.01091 0.13027 0.21221 1.17441 0.81413 0.75548 0.52666 0.91294 0.92156 0.77188 0.06745 0.05291 0.23296 1.17443 0.81415 0.75766 0.52583 0.90668 0.92214 0.77123 0.04791 0.08816 0.20484 1.17443 0.81416 0.75804 0.52286 0.89782 0.92819 0.77354 -0.00625 0.11580 0.22779 1.17444 0.81415 0.75813 0.53700 0.92763 0.90805 0.75965 0.14432 -0.01301 0.21968 1.17444 0.81417 0.75919 0.52842 0.93266 0.89813 0.76548 0.14639 -0.01596 0.21553 0.51209 0.20633 0.50365 0.25647 0.50305 0.23567 0.50984 0.24814 0.51493 0.24949 0.51609 0.24678 0.50646 0.20248 0.50745 0.20761 0.51560 0.25415 0.51558 0.25562 0.51416 0.24543 0.51417 0.24560 0.51548 0.25261 0.51460 0.24860 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 S O O 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 H H 0.881370 -0.548414 -0.553419 -0.458010 0.524908 -0.713550 -0.057634 -0.349311 -0.355980 -0.257519 -0.268549 -0.227490 -0.230387 -0.213026 -0.206375 -0.230031 -0.218456 0.281573 0.239881 0.261281 0.242020 0.235581 0.237131 0.291057 0.284949 0.230253 0.228803 0.240410 0.240229 0.231905 0.236801 0.00000 6.63649888e-01 -2.64095597e-01 2.04005775e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6868 -0.6713 5.1853 5.4939 -80.0077 -101.0408 -119.6393 0.4357 4.1925 2.3307 20.2215 -0.8115 -19.4100 0.4357 4.1925 2.3307 15.4658 16.9961 23.3154 -3.1863 8.5057 -0.2910 -2.4677 7.6872 20.3570 2.9627 -4809.8542 -872.9852 -568.2615 -62.6186 224.3788 -16.7401 16.4312 30.7154 -24.4199 -962.9699 -1137.2356 -265.5738 56.5624 16.9040 1.9098 0 -1089.2614149 3.473E-9 2.688E-5 15.0342191,-0.6033566,-14.4308625,0.3239526,3.1170135,1.7327922 C01 [X(C14H14O2S1)] 0.6636499 -0.2640956 2.0400578 @ 0.000071109 0.000165056 0.000008609 0.000033332 -0.000094563 0.000028086 -0.000010658 -0.000042865 -0.000013380 0.000006820 -0.000018338 0.000023609 -0.000031918 -0.000002893 -0.000010601 0.000009338 -0.000038223 0.000020515 -0.000099966 -0.000009340 -0.000049071 0.000006628 0.000007165 0.000005673 0.000015145 -0.000010774 0.000006719 0.000024792 -0.000016161 0.000014461 0.000032268 0.000024380 0.000006260 -0.000002690 0.000005220 0.000000839 -0.000011944 0.000003975 -0.000007669 -0.000007018 -0.000004087 -0.000004891 -0.000010923 -0.000001128 0.000002834 -0.000005949 -0.000000774 -0.000001124 0.000014635 0.000001063 0.000004310 -0.000010604 0.000004525 -0.000012067 -0.000010104 0.000009459 -0.000001360 -0.000007581 0.000007938 -0.000014641 0.000000542 0.000006674 0.000000671 0.000004991 0.000004189 -0.000001328 0.000005084 -0.000000173 -0.000005626 -0.000003000 -0.000000636 -0.000000438 -0.000006548 -0.000002991 0.000000064 -0.000000250 0.000007297 -0.000002814 -0.000001745 -0.000003425 -0.000002336 -0.000000833 -0.000007150 0.000002943 -0.000000473 0.000004163 0.000002909 -0.000004910 0.000003513 -0.000005391 0.000002430 -0.000001096 0.000004237 232.21359999999987 AuxInfo=1/0/N:6,16,17,12,13,14,15,8,9,10,11,4,5,7,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:31SO1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s5;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s4;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000284425 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.21359999999987 0 1 AuxInfo=1/0/N:6,16,17,12,13,14,15,8,9,10,11,4,5,7,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:31SO1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s5;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s4;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20194.inp" -scrdir="/scratch/" chk=000284425-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 000284425 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 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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 (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| 0.000124 0.000028 0.024502 0.010537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.9254708484 206 476 206 65 65 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 31 31 31 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 0 232.21359999999987 AuxInfo=1/0/N:6,16,17,12,13,14,15,8,9,10,11,4,5,7,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:31SO1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s5;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s4;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639365 0.000000 1.642474 2.873150 0.000000 2.102467 3.032475 3.024601 0.000000 2.883868 3.262565 3.583848 1.487940 0.000000 2.880758 4.248404 3.174206 1.521449 2.601929 0.000000 1.901343 2.843733 2.845887 3.190760 4.419934 3.535248 0.000000 3.551450 3.256532 4.553255 2.512055 1.422934 3.872515 5.014731 0.000000 3.717737 4.239499 3.821091 2.542963 1.422416 3.031258 5.385000 2.450357 0.000000 2.847515 4.074891 3.086583 3.979399 5.297399 3.783016 1.404796 6.126074 6.042724 0.000000 2.846210 3.115336 4.103313 3.901409 5.049820 4.512274 1.404973 5.306160 6.224037 2.478095 0.000000 4.727978 4.233942 5.510044 3.812137 2.460513 5.043343 6.326555 1.409315 2.828597 7.428892 6.619831 0.000000 4.853199 5.027991 4.922109 3.831030 2.457518 4.429507 6.623193 2.823397 1.409829 7.360028 7.375015 2.448367 0.000000 4.163759 5.204216 4.481425 5.175304 6.562155 4.915712 2.413210 7.312192 7.381344 1.414762 2.844863 8.656700 8.714939 0.000000 4.163041 4.499344 5.228732 5.115252 6.364949 5.491321 2.413500 6.645434 7.528801 2.845131 1.414837 7.978441 8.727072 2.458483 0.000000 5.279251 5.030673 5.670626 4.329529 2.841946 5.270640 7.031992 2.445832 2.449398 7.973817 7.550358 1.414614 1.415076 9.287921 8.929549 0.000000 4.679577 5.373431 5.378466 5.644800 7.013578 5.655345 2.778550 7.529945 8.028042 2.452560 2.452507 8.892532 9.317554 1.415418 1.415507 9.706994 0.000000 2.489545 3.113063 3.783020 1.102589 2.168770 2.212846 3.068200 2.654899 3.451724 4.032040 3.394473 4.052804 4.612520 5.031039 4.539185 4.854994 5.235574 0.000000 3.906784 5.140545 4.197304 2.161754 2.862232 1.105959 4.561218 4.081496 3.092664 4.790849 5.420591 5.124350 4.376886 5.819877 6.343071 5.247031 6.510666 2.698175 0.000000 2.948164 4.416587 2.639067 2.178675 2.930079 1.105006 3.815833 4.318624 2.926905 3.854571 5.003992 5.342543 4.296089 5.092673 6.002392 5.336549 6.034343 3.101890 1.791755 0.000000 3.078667 4.538474 3.453005 2.182147 3.529993 1.103317 3.083468 4.667172 4.113985 3.092648 4.028092 5.939867 5.515235 4.039616 4.787004 6.296219 4.785571 2.465776 1.787723 1.787956 0.000000 3.545425 3.014905 4.852688 2.711641 2.181515 4.184301 4.699423 1.095760 3.443010 5.938353 4.709594 2.174174 3.919008 6.995307 5.995604 3.438407 7.014910 2.414990 4.476545 4.796256 4.768261 0.000000 3.848369 4.718012 3.571609 2.772786 2.186683 2.694625 5.390468 3.446168 1.094580 5.798064 6.412305 3.923064 2.169731 7.136122 7.639152 3.437589 7.947679 3.812952 2.736606 2.272507 3.768370 4.352771 0.000000 2.942678 4.376988 2.598687 4.010970 5.233385 3.545422 2.171813 6.245486 5.731114 1.095422 3.457219 7.473496 7.049300 2.202523 3.939491 7.827240 3.458585 4.341316 4.552431 3.319862 2.976492 6.248720 5.315405 0.000000 2.944862 2.663050 4.425088 3.881802 4.792640 4.819619 2.174423 4.759806 6.067947 3.458645 1.095255 6.001869 7.082953 3.938937 2.199765 7.059729 3.456655 3.256988 5.662838 5.377348 4.536608 4.023546 6.439654 4.341053 0.000000 5.468130 4.704992 6.378954 4.684826 3.451083 6.002412 6.966688 2.173804 3.923764 8.164236 7.073238 1.095214 3.441713 9.332254 8.401929 2.180062 9.432625 4.740342 6.086968 6.369139 6.833060 2.502040 5.018182 8.306382 6.321041 0.000000 5.661714 5.934422 5.461441 4.713709 3.448463 5.071666 7.442316 3.918856 2.173425 8.055083 8.296360 3.441087 1.095492 9.430351 9.635246 2.179408 10.137155 5.576577 4.945097 4.761896 6.170608 5.014411 2.494388 7.621988 8.068569 4.347158 0.000000 5.023753 6.171861 5.066959 5.970807 7.365343 5.483358 3.410849 8.223702 8.061611 2.176448 3.939894 9.557342 9.418207 1.095127 3.449700 10.098145 2.181746 5.918856 6.330483 5.541585 4.558921 7.977186 7.690896 2.540901 5.033738 10.284750 10.056676 0.000000 5.022821 5.097387 6.206659 5.878653 7.052475 6.377714 3.411302 7.152292 8.299703 3.940202 2.176776 8.448060 9.438256 3.449668 1.095160 9.508797 2.181780 5.167302 7.165491 6.970034 5.697831 6.375315 8.503625 5.034380 2.537137 8.750370 10.395029 4.352675 0.000000 6.303253 5.940409 6.627254 5.425231 3.937670 6.339518 8.081163 3.438954 3.441415 9.033092 8.572220 2.181058 2.180982 10.355896 9.959345 1.095725 10.766393 5.929770 6.268424 6.360612 7.377836 4.343696 4.340194 8.868180 8.033011 2.512914 2.510749 11.166582 10.508727 0.000000 5.775029 6.427352 6.432892 6.683080 8.070498 6.627080 3.874057 8.566834 9.092733 3.442751 3.442677 9.936008 10.392381 2.177434 2.177400 10.776377 1.095508 6.225672 7.426658 7.019976 5.695218 8.009581 8.992485 4.366023 4.363385 10.448368 11.211198 2.508739 2.508555 11.837208 0.000000 C14H14O2S 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 0 232.21359999999987 AuxInfo=1/0/N:6,16,17,12,13,14,15,8,9,10,11,4,5,7,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:31SO1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s5;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s4;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0825575 0.2238901 0.2108813 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= 9045 NPrTT= 45548 LenC2= 8087 LenP2D= 25994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.06D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 200 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1088.66001368278 -1088.19470486023 0.465308822551 -1088.88626300219 -0.691558141964 -1088.86521004791 0.021052954278 -1089.19670282769 -0.331492779776 -1089.24644077662 -0.049737948925 -1089.25320347510 -0.006762698487 -1089.26007835066 -0.006874875559 -1089.26125480789 -0.001176457223 -1089.26131817928 -0.000063371400 -1089.26132243727 -0.000004257989 -1089.26141770154 -0.000095264263 -1089.26141714075 0.000000560785 -1089.26141799477 -0.000000854014 -1089.26141804983 -0.000000055064 -1089.26141822921 -0.000000179383 -1089.26141824094 -0.000000011724 -1089.26141824167 -0.000000000735 -1089.26141824173 -0.000000000057 -1089.26141824172 0.000000000011 -1089.26141824176 -0.000000000043 -1089.26141824 21 1.084637585823e+03 -5.090431488656e+03 1.648607013743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747230. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 6.21D+02 1.57D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 2.41D+02 4.16D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 7.00D-01 1.57D-01. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 3.04D-04 1.99D-03. 71 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 4.15D-08 2.14D-05. 9 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 3.86D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.06D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.246 4.321 175.075 13.041 -8.377 108.059 481.828 18.690 441.275 26.067 -35.134 227.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1905.700S 2018-03-29T21:50:25.000+02:00 -88.26185 -18.74948 -18.74886 -9.96090 -9.95628 -9.93604 -9.93503 -9.93279 -9.93250 -9.93194 -9.92779 -9.91492 -9.91469 -9.91445 -9.91286 -9.91212 -9.90987 -7.85475 -5.87507 -5.87310 -5.87066 -0.94424 -0.85855 -0.80515 -0.79074 -0.74000 -0.71152 -0.70252 -0.68283 -0.67132 -0.62833 -0.59055 -0.57280 -0.55298 -0.54818 -0.52262 -0.48883 -0.47072 -0.44287 -0.43211 -0.42992 -0.42266 -0.41304 -0.40574 -0.40118 -0.39477 -0.38115 -0.37950 -0.36365 -0.35802 -0.34887 -0.34340 -0.33725 -0.32907 -0.32758 -0.31302 -0.30420 -0.25856 -0.25266 -0.24701 -0.23544 -0.23041 -0.22396 -0.22205 -0.20880 -0.09394 -0.07521 -0.06349 -0.04339 -0.03377 -0.00433 0.00449 0.02098 0.07521 0.08063 0.08531 0.09507 0.10099 0.10357 0.11501 0.12460 0.12639 0.13469 0.13838 0.14414 0.14638 0.15356 0.15569 0.16685 0.17679 0.19289 0.20373 0.20929 0.22104 0.22812 0.23808 0.23994 0.25184 0.26115 0.27246 0.27443 0.28215 0.29656 0.30483 0.31612 0.31920 0.32213 0.33124 0.33360 0.33911 0.34629 0.35620 0.35687 0.36424 0.36600 0.37175 0.38624 0.38862 0.39091 0.39464 0.39718 0.40693 0.41232 0.41386 0.41855 0.42990 0.43637 0.45302 0.45534 0.47325 0.48590 0.49650 0.50195 0.52452 0.56799 0.57221 0.57588 0.59500 0.60068 0.60980 0.61180 0.63301 0.63621 0.65297 0.67055 0.68917 0.69648 0.71483 0.73258 0.74277 0.76789 0.78294 0.80074 0.80721 0.85538 0.86431 0.89040 0.91196 0.91347 0.93447 0.93923 0.95878 0.96356 0.98102 0.98689 1.01670 1.02690 1.03835 1.08001 1.08583 1.10972 1.11599 1.13276 1.14431 1.17918 1.20130 1.23465 1.26481 1.30853 1.32625 1.33997 1.44326 1.46990 1.49531 1.54021 5.11094 5.18059 5.18705 7.40914 22.25858 22.30974 22.50931 22.52081 22.53160 22.54677 22.58333 22.61139 22.62373 22.65134 22.67153 22.68019 22.74926 22.76961 41.44343 41.46122 191.65208 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 S O O 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 H H 0.881326 -0.548421 -0.553422 -0.457984 0.524912 -0.713454 -0.057606 -0.349304 -0.356001 -0.257482 -0.268586 -0.227478 -0.230425 -0.213025 -0.206355 -0.230020 -0.218462 0.281543 0.239862 0.261258 0.241994 0.235576 0.237157 0.291047 0.284947 0.230252 0.228816 0.240411 0.240221 0.231897 0.236805 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 S O O C C C C C C C C C C C C C C 0.881326 -0.548421 -0.553422 -0.176441 0.524912 0.029661 -0.057606 -0.113729 -0.118845 0.033565 0.016360 0.002774 -0.001609 0.027386 0.033867 0.001877 0.018344 0.00000 -6.40845386e-01 -1.87574246e-01 -2.05572430e+00 2.88246352e+02 4.32089973e+00 1.75074640e+02 1.30405350e+01 -8.37721871e+00 1.08058555e+02 -7.5360 -0.0004 0.0012 0.0015 4.8612 9.8717 17.5833 38.3128 46.9217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3986 38.2916 46.9128 55.3752 81.2393 135.8013 171.0092 175.9018 180.9614 206.9500 230.7510 240.7208 249.8435 329.3199 352.4749 387.5439 401.6409 405.2430 426.7733 453.5110 507.3890 533.1759 578.1961 603.4736 614.9523 656.1637 693.1871 694.9660 759.4588 768.9476 776.1025 792.3285 845.6309 855.9522 908.1056 925.0540 935.2070 972.4350 977.7558 979.8536 984.1572 990.2883 999.5159 1005.0865 1008.3137 1020.8677 1041.2565 1048.7469 1062.6042 1075.6794 1109.2557 1149.0871 1172.6556 1176.2027 1176.7041 1195.8841 1220.5348 1301.1373 1314.6461 1350.8000 1383.0762 1389.9597 1395.1989 1434.3443 1444.4800 1451.8909 1460.8819 1480.6242 1489.4963 1578.3042 1588.0786 1601.6944 1610.6846 2985.1064 3063.4925 3077.0413 3094.6111 3128.9475 3134.4126 3136.4276 3143.2870 3147.9092 3151.7426 3159.5812 3160.7023 3170.7521 3171.8351 5.1016 4.3102 4.5548 4.4849 5.9657 5.0682 3.5866 5.1319 5.1982 2.0724 2.2814 4.1168 3.8918 5.6160 4.8993 6.4912 2.7768 2.8399 7.4741 4.0494 4.6549 3.3480 3.8102 6.4720 6.3617 6.9495 1.6831 2.3952 1.4507 2.5465 3.1232 6.3728 1.2551 1.2437 7.9520 1.4224 1.3578 1.5941 1.4813 4.5813 1.3867 4.6764 1.3557 1.3414 4.2102 2.2286 1.4890 2.1129 2.3942 1.5550 1.7102 1.2892 1.0567 1.0569 1.1243 1.1131 1.6828 1.3047 1.6939 1.5377 8.4942 2.7111 1.6626 2.2213 2.1603 2.0342 1.0536 1.3919 1.5128 5.8279 5.8056 6.8903 5.9352 1.0363 1.0890 1.0975 1.0992 1.0850 1.0855 1.0883 1.0881 1.0928 1.0925 1.0961 1.0968 1.1011 1.1016 0.0008 0.0037 0.0059 0.0081 0.0232 0.0551 0.0618 0.0936 0.1003 0.0523 0.0716 0.1406 0.1431 0.3588 0.3586 0.5744 0.2639 0.2748 0.8021 0.4907 0.7061 0.5608 0.7505 1.3887 1.4174 1.7629 0.4765 0.6816 0.4930 0.8871 1.1084 2.3572 0.5288 0.5368 3.8637 0.7171 0.6997 0.8882 0.8344 2.5915 0.7913 2.7020 0.7980 0.7984 2.5220 1.3684 0.9511 1.3692 1.5928 1.0601 1.2398 1.0030 0.8561 0.8615 0.9172 0.9379 1.4770 1.3014 1.7248 1.6531 9.5734 3.0860 1.9069 2.6925 2.6557 2.5264 1.3248 1.7978 1.9775 8.5535 8.6266 10.4147 9.0720 5.4408 6.0215 6.1226 6.2021 6.2585 6.2832 6.3075 6.3339 6.3799 6.3939 6.4471 6.4558 6.5221 6.5299 0.9731 0.5143 0.7238 1.1928 3.6373 1.5093 1.3862 0.3758 15.0166 1.1300 4.2002 7.1821 4.9469 5.5433 4.5372 10.5727 0.1713 0.0771 54.6359 1.9378 93.9293 5.7614 4.4226 0.0135 0.0767 4.6199 41.7168 38.3323 81.7983 12.5085 0.7978 70.0455 1.2316 1.0638 58.3704 1.3593 1.4577 12.5644 0.6721 4.1165 0.0396 1.5936 0.3390 0.6785 2.7845 15.2940 10.4769 20.9664 7.6757 6.6227 14.4642 21.3682 0.0214 0.2336 9.2507 2.3139 10.7076 3.7025 15.8539 6.5181 3.0071 13.0744 16.4969 15.6710 17.3554 16.7799 8.0806 9.6615 3.4978 7.6063 0.5230 0.5615 4.0517 12.3142 4.1821 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