Gaussian 09 GINC-KIMIK2100 CBGUSER 000009576 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 179.12950319999993 0 1 AuxInfo=1/0/N:11,12,14,10,9,8,6,4,13,5,7,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:27FNNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s3s4;s5;s7;s2;s2;s1s9;s10s13;s6;s6;s8;s3;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11786.inp" -scrdir="/scratch/" chk=000009576.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009576 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 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 14 13 6 11 12 7 8 18 5 6 8 7 9 15 16 10 17 13 19 14 20 21 22 23 24 25 26 14 27 1.3401 1.4651 1.4615 1.4615 1.3768 1.3691 1.0107 1.4229 1.4769 1.3759 1.3965 1.4091 1.0974 1.0986 1.3994 1.0812 1.3995 1.0862 1.3979 1.0848 1.0975 1.0942 1.0964 1.0963 1.0958 1.0957 1.3935 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 7 7 8 5 5 6 4 4 7 2 2 2 4 4 15 3 3 5 3 3 4 5 5 13 7 7 14 2 2 2 21 21 22 2 2 2 24 24 25 1 1 9 10 10 13 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 12 12 8 18 18 6 8 8 7 9 9 4 15 16 15 16 16 5 10 10 4 17 17 13 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 13 27 27 110.355 110.3657 110.5668 110.1737 124.8636 124.9626 126.5388 107.7154 125.7458 107.0719 134.1615 118.7666 109.8927 109.8452 111.2591 109.267 110.1526 106.3499 107.1124 130.2195 122.6681 107.9265 120.3315 131.7412 119.2001 121.0237 119.7761 117.5463 121.4687 120.985 110.042 112.3315 112.7893 104.3453 107.1276 109.7429 112.2103 110.6119 110.6423 108.3482 108.3388 106.4822 119.5264 119.6877 120.7859 121.0331 119.4242 119.5428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 8 8 18 18 7 7 18 18 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 5 5 5 5 19 19 7 7 20 20 1 1 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 13 13 13 13 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 4 15 16 4 15 16 21 22 23 21 22 23 24 25 26 24 25 26 5 10 5 10 4 17 4 17 7 9 7 9 2 15 16 2 15 16 3 17 3 17 3 10 3 10 13 19 13 19 14 20 14 20 1 14 1 14 13 27 13 27 10 27 10 27 -59.9992 179.7583 62.2713 177.4938 57.2513 -60.2357 -170.7372 73.4794 -51.1797 -48.3483 -164.1316 71.2092 61.9653 -59.1553 -176.9047 -60.4174 178.462 60.7126 0.005 -179.9907 179.938 -0.0577 -0.0232 179.7053 -179.9561 -0.2277 179.9878 -0.0077 -0.0286 179.9759 -90.0189 30.5735 147.0565 90.0004 -149.4073 -32.9243 0.0317 -179.6542 -179.9845 0.3296 0.0145 -179.9894 -179.9892 0.0069 179.9864 0.0613 -0.0087 -179.9338 179.9866 -0.0016 -0.0085 -179.9967 179.978 0.0126 -0.096 179.9386 0.0121 -179.9963 -179.9995 -0.0079 -179.9799 0.0285 -0.0145 179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5675 LenP2D= 19477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.14D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00455 0.00870 0.00880 0.01643 0.01902 0.01962 0.02045 0.02083 0.02099 0.02105 0.02135 0.02140 0.02149 0.02264 0.02326 0.02494 0.04224 0.05155 0.06746 0.07090 0.07129 0.07368 0.07528 0.10259 0.13643 0.15145 0.15850 0.15939 0.16000 0.16001 0.16003 0.16013 0.16021 0.16055 0.16173 0.16234 0.17979 0.18522 0.20831 0.22550 0.22859 0.24170 0.24635 0.24870 0.25061 0.25944 0.33690 0.33901 0.33988 0.34049 0.34136 0.34164 0.34199 0.34469 0.35166 0.35254 0.35341 0.35445 0.35879 0.36816 0.36895 0.38374 0.38939 0.39942 0.41473 0.43958 0.44256 0.45572 0.45874 0.46281 0.46671 0.48834 0.50197 0.52359 RFO step: Lambda=-1.02481680D-07. 1 2 0.00085640 0.00000037 0.00000030 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.67776 2.81048 2.78938 2.78868 2.64821 2.64958 1.92200 2.74535 2.84847 2.63613 2.72430 2.68519 2.09621 2.12209 2.66943 2.05759 2.64140 2.06469 2.66283 2.06948 2.08721 2.08426 2.11800 2.11798 2.08844 2.08737 2.68023 2.06684 1.97206 1.94988 1.95916 1.90365 2.19021 2.18933 2.21746 1.85889 2.20495 1.87653 2.32164 2.08499 1.97615 1.85945 1.95046 1.91282 1.90244 1.85825 1.86788 2.27921 2.13608 1.91782 2.11282 2.25253 2.03809 2.11588 2.12888 2.05464 2.12783 2.10072 1.91092 1.91403 1.97280 1.88991 1.88772 1.88653 1.97976 1.91664 1.91320 1.88416 1.88195 1.88554 2.06864 2.04367 2.17086 2.08164 2.11935 2.08218 -1.08802 3.09133 1.06838 2.96603 0.86220 -1.16076 3.05207 0.98076 -1.12552 -1.00685 -3.07816 1.09875 1.12338 -0.98641 -3.05532 -1.11265 3.06074 0.99183 -0.00159 -3.14029 3.14028 0.00158 0.00391 3.13940 -3.13796 -0.00246 -3.07523 0.07508 0.00348 -3.12939 -0.90599 1.16727 -3.08854 2.31047 -1.89946 0.12791 -0.00453 -3.13940 3.07476 -0.06010 -0.00118 3.13781 3.13309 -0.01110 -3.13831 0.03065 0.01283 -3.10140 3.14052 -0.00176 0.00220 -3.14008 3.14151 -0.00674 -0.02768 3.10727 0.00426 3.14120 -3.13666 0.00027 3.13304 -0.00400 -0.00199 -3.13903 0.00016 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00005 -0.00005 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00010 0.00006 0.00010 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00004 -0.00011 0.00000 0.00006 0.00003 -0.00001 0.00004 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00009 -0.00004 0.00003 0.00009 0.00004 -0.00004 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00008 0.00011 0.00003 -0.00002 0.00001 -0.00007 -0.00005 -0.00009 -0.00003 0.00003 -0.00001 0.00005 0.00004 0.00005 0.00001 0.00005 0.00006 0.00002 0.00041 0.00017 0.00024 0.00000 -0.00030 -0.00013 -0.00013 0.00004 0.00025 0.00014 0.00018 0.00008 0.00123 0.00118 0.00124 0.00131 0.00125 0.00132 0.00007 -0.00012 0.00001 -0.00018 -0.00037 -0.00015 -0.00028 -0.00006 0.00025 0.00006 0.00014 -0.00006 0.00024 0.00016 -0.00003 -0.00011 -0.00007 -0.00013 0.00013 0.00007 0.00004 -0.00003 0.00012 0.00005 -0.00002 0.00005 0.00004 0.00011 0.00031 0.00009 0.00005 0.00000 -0.00006 -0.00005 0.00000 -0.00001 0.00007 0.00009 -0.00004 0.00001 -0.00002 -0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00005 -0.00013 -0.00020 0.00002 -0.00004 0.00001 0.00007 -0.00005 -0.00001 0.00003 0.00000 -0.00003 0.00012 -0.00007 -0.00008 0.00003 0.00001 -0.00002 0.00000 -0.00008 0.00007 -0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00004 -0.00001 0.00005 0.00005 0.00012 -0.00008 -0.00008 -0.00008 0.00007 0.00002 -0.00005 0.00003 0.00001 0.00003 -0.00004 -0.00008 -0.00001 0.00009 -0.00004 0.00004 0.00000 -0.00027 -0.00033 -0.00022 0.00015 0.00009 0.00020 0.00143 0.00142 0.00131 0.00104 0.00104 0.00092 -0.00023 -0.00022 -0.00016 0.00010 0.00011 0.00018 0.00034 0.00014 0.00125 0.00105 -0.00003 -0.00024 -0.00094 -0.00116 0.00037 0.00001 0.00049 0.00013 -0.00013 -0.00013 -0.00013 -0.00028 -0.00027 -0.00027 -0.00029 -0.00005 -0.00017 0.00007 -0.00051 -0.00033 -0.00021 -0.00003 0.00041 0.00044 0.00001 0.00004 0.00021 0.00016 -0.00002 -0.00006 -0.00018 0.00006 -0.00021 0.00002 0.00008 0.00007 0.00012 0.00011 0.00013 0.00014 -0.00011 -0.00009 0.00027 0.00005 0.00006 0.00004 -0.00005 -0.00004 0.00001 -0.00004 0.00003 0.00005 -0.00002 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00015 -0.00007 -0.00009 -0.00002 0.00000 0.00002 0.00008 -0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00008 -0.00002 0.00006 0.00001 0.00002 0.00003 -0.00006 0.00003 0.00001 -0.00001 0.00000 -0.00008 0.00001 0.00007 -0.00003 0.00000 0.00003 -0.00004 0.00008 -0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00006 -0.00004 0.00009 -0.00003 0.00006 -0.00003 -0.00019 -0.00022 -0.00018 0.00013 0.00010 0.00013 0.00138 0.00134 0.00127 0.00107 0.00103 0.00097 -0.00019 -0.00017 -0.00015 0.00015 0.00017 0.00019 0.00075 0.00031 0.00149 0.00106 -0.00033 -0.00037 -0.00107 -0.00112 0.00062 0.00015 0.00068 0.00021 0.00110 0.00105 0.00111 0.00103 0.00098 0.00105 -0.00023 -0.00018 -0.00017 -0.00012 -0.00088 -0.00049 -0.00048 -0.00009 0.00066 0.00050 0.00015 -0.00002 0.00044 0.00032 -0.00005 -0.00017 -0.00025 -0.00007 -0.00008 0.00009 0.00012 0.00004 0.00024 0.00016 0.00011 0.00019 -0.00006 0.00002 2.67803 2.81053 2.78944 2.78872 2.64816 2.64954 1.92201 2.74531 2.84849 2.63617 2.72428 2.68520 2.09619 2.12205 2.66943 2.05757 2.64137 2.06467 2.66283 2.06947 2.08718 2.08425 2.11797 2.11794 2.08844 2.08736 2.68021 2.06683 1.97191 1.94981 1.95907 1.90363 2.19021 2.18935 2.21754 1.85886 2.20491 1.87653 2.32162 2.08501 1.97616 1.85937 1.95044 1.91288 1.90244 1.85827 1.86791 2.27916 2.13611 1.91783 2.11280 2.25253 2.03801 2.11589 2.12895 2.05461 2.12782 2.10075 1.91088 1.91411 1.97275 1.88992 1.88769 1.88656 1.97976 1.91660 1.91320 1.88416 1.88197 1.88554 2.06858 2.04364 2.17095 2.08161 2.11941 2.08216 -1.08821 3.09112 1.06819 2.96616 0.86230 -1.16063 3.05345 0.98210 -1.12424 -1.00578 -3.07713 1.09972 1.12319 -0.98658 -3.05547 -1.11250 3.06091 0.99202 -0.00084 -3.13998 -3.14142 0.00263 0.00358 3.13903 -3.13903 -0.00358 -3.07460 0.07524 0.00416 -3.12918 -0.90489 1.16832 -3.08743 2.31150 -1.89848 0.12896 -0.00476 -3.13957 3.07460 -0.06022 -0.00206 3.13733 3.13261 -0.01119 -3.13765 0.03115 0.01298 -3.10141 3.14096 -0.00144 0.00215 -3.14025 3.14126 -0.00681 -0.02776 3.10736 0.00438 3.14123 -3.13642 0.00043 3.13315 -0.00381 -0.00205 -3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000018 0.003980 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.032697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 14 13 6 11 12 7 8 18 5 6 8 7 9 15 16 10 17 13 19 14 20 21 22 23 24 25 26 14 27 1.417 1.4872 1.4761 1.4757 1.4014 1.4021 1.0171 1.4528 1.5073 1.395 1.4416 1.4209 1.1093 1.123 1.4126 1.0888 1.3978 1.0926 1.4091 1.0951 1.1045 1.1029 1.1208 1.1208 1.1052 1.1046 1.4183 1.0937 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 7 7 8 5 5 6 4 4 7 2 2 2 4 4 15 3 3 5 3 3 4 5 5 13 7 7 14 2 2 2 21 21 22 2 2 2 24 24 25 1 1 9 10 10 13 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 12 12 8 18 18 6 8 8 7 9 9 4 15 16 15 16 16 5 10 10 4 17 17 13 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 13 27 27 112.991 111.7199 112.2516 109.0709 125.4896 125.4395 127.0514 106.5066 126.3344 107.5171 133.02 119.4611 113.2252 106.5386 111.7533 109.5967 109.0015 106.4697 107.0218 130.5894 122.3886 109.8829 121.0557 129.0603 116.774 121.231 121.9757 117.722 121.9155 120.3625 109.4874 109.6659 113.0329 108.284 108.1586 108.0903 113.4317 109.8151 109.6181 107.9546 107.8275 108.0336 118.5241 117.0939 124.381 119.2692 121.43 119.3003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 8 8 18 18 7 7 18 18 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 5 5 5 5 19 19 7 7 20 20 1 1 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 13 13 13 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.12950319999993 AuxInfo=1/0/N:11,12,14,10,9,8,6,4,13,5,7,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:27FNNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s3s4;s5;s7;s2;s2;s1s9;s10s13;s6;s6;s8;s3;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.031793 0.000000 5.459677 4.364908 0.000000 4.962632 2.408427 2.219762 0.000000 3.645413 3.342654 2.230945 1.422927 0.000000 5.590768 1.465144 3.651452 1.476920 2.590058 0.000000 4.103932 4.414849 1.376777 2.267500 1.396473 3.703295 0.000000 5.887406 3.296884 1.369127 1.375924 2.260396 2.539441 2.251702 0.000000 2.367070 3.880011 3.557583 2.608420 1.409059 3.288608 2.414432 3.655171 0.000000 3.646321 5.635569 2.518342 3.611853 2.453197 4.988151 1.399411 3.621669 2.830512 0.000000 6.958572 1.461451 4.200391 2.834417 3.914333 2.402516 4.614487 3.113682 4.766411 5.878728 0.000000 6.939239 1.461509 5.764532 3.706779 4.631430 2.402720 5.802469 4.614154 4.949716 7.004350 2.402612 0.000000 1.340074 5.206950 4.121499 3.812413 2.422449 4.666998 2.763877 4.612586 1.399525 2.429928 5.984289 6.296972 0.000000 2.363787 5.942766 3.723028 4.194028 2.800394 5.355970 2.392037 4.597286 2.428376 1.397896 6.451127 7.191780 1.393527 0.000000 5.117163 2.107770 4.286967 2.110756 2.748911 1.097430 4.043089 3.361043 3.002904 5.175131 3.357925 2.630188 4.384382 5.286951 0.000000 6.550326 2.126241 4.005694 2.122806 3.413761 1.098627 4.341791 2.729233 4.242039 5.687001 2.691810 2.675759 5.594503 6.191744 1.757877 0.000000 6.964143 3.620312 2.130409 2.245675 3.327104 2.984414 3.265696 1.081209 4.706305 4.587154 3.107192 4.792716 5.693619 5.643271 3.932250 2.810086 0.000000 6.199367 5.244068 1.010665 3.192775 3.205883 4.580057 2.123145 2.117031 4.474770 2.868122 4.886979 6.640888 4.863749 4.222500 5.262555 4.820748 2.496503 0.000000 2.608941 3.610109 4.408772 2.961583 2.177835 3.130724 3.408575 4.224633 1.086213 3.916580 4.754079 4.413951 2.156018 3.407876 2.560628 4.112718 5.197361 5.377755 0.000000 4.527144 6.511849 2.857500 4.436292 3.436430 5.874945 2.172581 4.155107 3.915308 1.084797 6.583184 7.919316 3.415564 2.166162 6.150898 6.486995 4.985750 2.819134 5.001367 0.000000 7.595691 2.107084 5.160513 3.874071 4.831136 3.354867 5.528466 4.159142 5.543948 6.714619 1.097527 2.566596 6.713938 7.219223 4.190813 3.646048 4.105824 5.795167 5.446408 7.404507 0.000000 6.599250 2.132682 3.486064 2.634216 3.505246 2.796004 3.938924 2.650873 4.471963 5.131016 1.094200 3.358025 5.536824 5.809483 3.774622 3.237853 2.759667 4.093333 4.687994 5.744085 1.731164 0.000000 7.715560 2.139894 4.348060 3.123447 4.416480 2.628200 5.013493 3.108120 5.421784 6.358981 1.096373 2.785837 6.674084 7.067575 3.653570 2.451286 2.749509 4.932306 5.442948 6.993376 1.765034 1.791589 0.000000 7.786101 2.132857 6.066252 4.075343 5.203774 2.701536 6.299600 4.790072 5.687068 7.587996 2.690717 1.096262 7.071642 7.899695 3.025489 2.507474 4.750666 6.880241 5.206661 8.455107 2.898007 3.749857 2.626227 0.000000 6.556754 2.112900 6.188814 4.007641 4.722659 2.655218 6.024454 5.118352 4.762212 7.135470 3.361958 1.095791 6.085279 7.135321 2.406332 3.026984 5.441909 7.130633 4.027772 8.122751 3.591367 4.207627 3.778035 1.777315 0.000000 7.443647 2.113215 6.444752 4.515056 5.348425 3.362936 6.470227 5.353853 5.597397 7.615140 2.669487 1.095712 6.870860 7.766050 3.628624 3.695983 5.504033 7.285598 5.050753 8.511713 2.361087 3.592294 3.192518 1.777145 1.755747 0.000000 2.602348 6.992290 4.645639 5.278578 3.887260 6.436504 3.381786 5.622905 3.407875 2.151356 7.486939 8.225256 2.148704 1.086905 6.329285 7.274313 6.647332 5.005482 4.296288 2.490385 8.216582 6.806293 8.124744 8.961493 8.135158 8.763291 0.000000 1.1651953 0.4438775 0.3423564 -9.92791 -9.91165 -9.90824 -9.90040 -9.90025 -9.89856 -9.89742 -9.89728 -9.88934 -1.12179 -0.91644 -0.84418 -0.77650 -0.72915 -0.67564 -0.66928 -0.63861 -0.63312 -0.57907 -0.54873 -0.54379 -0.50898 -0.49314 -0.46850 -0.44541 -0.42457 -0.42382 -0.40981 -0.40579 -0.39744 -0.38993 -0.37657 -0.37421 -0.35788 -0.34924 -0.34241 -0.32893 -0.31738 -0.31281 -0.30914 -0.28936 -0.28778 -0.24668 -0.19932 -0.17922 -0.15828 -0.04606 0.00118 0.02319 0.04809 0.08462 0.09043 0.10345 0.11343 0.12260 0.12510 0.13230 0.13542 0.14560 0.15087 0.15372 0.16032 0.16791 0.17606 0.18105 0.19480 0.20384 0.21520 0.22683 0.23193 0.24199 0.24772 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13091 0.86138 1.02298 0.90595 1.35886 1.18895 1.40042 0.45084 0.35848 0.49880 1.15941 0.83086 0.83975 0.71795 1.03543 0.97833 1.00252 0.21489 0.09341 0.16412 1.15907 0.83116 0.82850 0.69712 0.99834 1.00354 1.15066 0.11317 0.15786 0.43909 1.17420 0.81390 0.74696 0.33335 0.90544 0.90186 0.84937 -0.20483 -0.14741 0.21655 1.17423 0.81379 0.75257 0.43487 0.91913 0.92301 0.82164 -0.08088 -0.11347 0.18895 1.17424 0.81409 0.72893 0.67603 0.90268 0.93121 0.84724 0.15509 0.23443 0.09652 1.17423 0.81390 0.75936 0.27007 0.92824 0.85628 0.85446 -0.07680 0.00467 0.18667 1.17430 0.81409 0.75434 0.50374 0.84826 0.94713 0.83206 0.17149 0.14024 0.24689 1.17427 0.81404 0.74307 0.57137 0.90479 0.94295 0.80648 0.17431 0.20639 0.25852 1.17429 0.81415 0.74551 0.51715 0.90963 0.93382 0.80432 0.04521 0.13597 0.24581 1.17424 0.81431 0.73432 0.68498 0.93035 0.86464 0.90764 0.21987 0.13627 0.18637 1.17425 0.81429 0.73665 0.66918 0.86597 0.89229 0.94168 0.15850 0.15820 0.22613 1.17438 0.81400 0.77703 0.25911 0.91107 0.76128 0.86833 -0.03650 -0.02425 0.17778 1.17430 0.81415 0.74733 0.53731 0.93803 0.90522 0.80932 0.16267 0.03991 0.25560 0.51972 0.25213 0.52007 0.28348 0.51832 0.20584 0.49837 0.19746 0.51469 0.22717 0.51937 0.24763 0.51691 0.26109 0.51659 0.22502 0.51847 0.29812 0.51847 0.29230 0.51754 0.25416 0.51720 0.25007 0.51474 0.23680 2.0497 4.1460 -0.2120 4.6299 -77.4569 -72.6530 -85.3583 -6.7972 -2.3121 3.3994 1.0325 5.8364 -6.8689 -6.7972 -2.3121 3.3994 -27.8904 48.6123 0.2255 -2.9037 19.4851 8.6260 -8.4259 -3.9070 -0.9253 -1.9579 -2793.6046 -863.8976 -238.9914 -35.4663 -11.4432 -17.2228 7.3394 10.5319 -8.8326 -662.5097 -521.9353 -213.6181 -3.6424 -11.8883 15.9959 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 0 179.12950319999993 AuxInfo=1/0/N:11,12,14,10,9,8,6,4,13,5,7,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:27FNNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s3s4;s5;s7;s2;s2;s1s9;s10s13;s6;s6;s8;s3;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461258 0.000000 5.554769 4.700696 0.000000 5.041118 2.500410 2.289592 0.000000 3.699577 3.173809 2.285821 1.452774 0.000000 5.689143 1.487243 3.748692 1.507343 2.649814 0.000000 4.176177 4.483031 1.401373 2.334448 1.441637 3.801218 0.000000 5.963013 3.705359 1.402095 1.394979 2.282134 2.590318 2.283354 0.000000 2.419358 3.371617 3.626017 2.635601 1.420942 3.335535 2.472330 3.686625 0.000000 3.712213 5.611214 2.556416 3.686960 2.501092 5.093416 1.412603 3.670181 2.897547 0.000000 5.976216 1.476075 4.807614 3.013890 3.656557 2.470948 4.715704 3.893597 3.991277 5.808143 0.000000 6.399369 1.475705 6.066124 3.800400 4.518773 2.452347 5.875745 4.967758 4.534301 6.988707 2.450756 0.000000 1.417009 4.728636 4.138653 3.819509 2.400465 4.705642 2.759698 4.609926 1.397767 2.439562 5.196636 5.875077 0.000000 2.418726 5.704109 3.771334 4.263508 2.840482 5.456037 2.415148 4.645957 2.490855 1.409110 6.006226 6.979524 1.418317 0.000000 5.671798 2.093228 4.282034 2.150385 3.012206 1.109268 4.210600 3.230315 3.464053 5.411024 3.394941 2.575111 4.806189 5.648854 0.000000 6.783707 2.170451 4.060988 2.152993 3.533213 1.122960 4.460386 2.703811 4.400677 5.835508 2.778398 2.797768 5.742730 6.373679 1.788247 0.000000 7.043847 4.185924 2.174057 2.246275 3.351061 2.997588 3.310522 1.088831 4.736035 4.653921 4.270513 5.293668 5.697585 5.705967 3.649383 2.674972 0.000000 6.308859 5.662790 1.017080 3.265592 3.270454 4.678159 2.157137 2.157333 4.556807 2.921189 5.667588 7.020354 4.898469 4.285215 5.210094 4.857110 2.555661 0.000000 2.672195 2.858588 4.481574 2.981497 2.196071 3.164422 3.473167 4.255619 1.092585 3.989679 3.677620 3.783658 2.182878 3.480060 3.164891 4.282043 5.218354 5.461559 0.000000 4.594737 6.594974 2.906459 4.529756 3.499693 5.997027 2.197819 4.224802 3.992645 1.095122 6.697914 7.996432 3.437535 2.178281 6.343115 6.636428 5.080227 2.885637 5.084688 0.000000 6.050757 2.118131 5.724165 3.977603 4.373137 3.417753 5.464527 4.925875 4.402328 6.403892 1.104503 2.684283 5.492911 6.408947 4.202965 3.800755 5.355381 6.586878 3.933109 7.319107 0.000000 5.532856 2.119210 4.020657 2.633871 3.068945 2.695689 3.909091 3.332616 3.554357 4.942867 1.102942 3.400687 4.619680 5.239063 3.706723 3.092947 3.832041 4.834407 3.531127 5.769160 1.789071 0.000000 7.054679 2.174759 5.161176 3.490920 4.421855 2.819463 5.350137 4.089493 4.970316 6.544313 1.120800 2.786741 6.198665 6.908762 3.787596 2.661543 4.177604 5.922926 4.711564 7.354678 1.802142 1.800105 0.000000 7.447287 2.179284 6.442239 4.243547 5.216381 2.801208 6.478525 5.202135 5.453018 7.696812 2.798800 1.120787 6.825426 7.839880 3.000552 2.683025 5.299019 7.329710 4.802243 8.649874 3.133530 3.812894 2.669977 0.000000 6.287992 2.122445 6.312387 4.029585 4.646793 2.677389 6.041790 5.255116 4.537451 7.105579 3.403473 1.105157 5.851310 7.014388 2.315347 3.137961 5.629449 7.285092 3.713625 8.136637 3.673859 4.225358 3.808693 1.800332 0.000000 6.479635 2.119528 6.814368 4.603091 5.119725 3.406080 6.493912 5.810189 4.907851 7.494218 2.679549 1.104590 6.146724 7.334719 3.580883 3.812441 6.197794 7.779292 4.043334 8.525524 2.437114 3.673602 3.110735 1.798423 1.788104 0.000000 2.617104 6.728691 4.717084 5.356842 3.933048 6.537855 3.423451 5.690988 3.458964 2.188410 6.997587 7.973196 2.173977 1.093724 6.697748 7.466136 6.733616 5.098678 4.353385 2.533017 7.319624 6.215044 7.923902 8.868946 7.984188 8.263539 0.000000 0.9707418 0.4914671 0.3537665 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5693 LenP2D= 19485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.74D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -635.244673345016 -635.297693193573 -0.053019848557 -635.432609594658 -0.134916401085 -635.167717426820 0.264892167837 -635.446789084841 -0.279071658020 -635.474725588732 -0.027936503892 -635.474898812953 -0.000173224221 -635.474917843648 -0.000019030694 -635.474919707303 -0.000001863655 -635.474770588489 0.000149118814 -635.474770731542 -0.000000143053 -635.474770842076 -0.000000110534 -635.474770934899 -0.000000092823 -635.474770939170 -0.000000004271 -635.474770939335 -0.000000000165 -635.474770939369 -0.000000000034 -635.474770939386 -0.000000000017 -635.474770939 17 6.333829435746e+02 -3.228065191997e+03 1.087033181040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 2818572288 MDV= 2722398102 LenX= 2722398102 LenY= 2722370105 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.06398977e-01 1.63118136e+00 -8.34147413e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 9 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026287238 -0.046223053 0.000319840 0.003511875 -0.006851100 0.006137421 -0.013714421 0.030478365 0.007399361 0.013571260 -0.008472733 -0.013349646 -0.000752513 -0.023027547 -0.001659520 -0.007935593 -0.005166539 -0.000186627 -0.021184704 0.016388973 0.007130175 0.008187742 0.006113314 -0.004658185 0.001251775 -0.012282918 -0.002246980 -0.001354967 0.001477766 0.000387348 0.001865900 -0.005127451 0.019966839 -0.001856923 -0.010080975 0.005043862 0.041503483 0.035409253 -0.005399117 -0.019702831 0.012686606 0.006022403 -0.000048602 -0.006687622 -0.001311468 0.010383832 0.007517110 -0.008251014 0.005343336 0.000208462 -0.001625665 -0.002073412 0.005705021 0.001169419 0.002692839 -0.005556706 -0.000427936 -0.004761611 0.004991535 0.001679882 0.004676230 -0.004886206 0.002170469 -0.006027517 0.003667584 -0.003062476 0.007058051 0.010778059 -0.008347737 0.011865924 0.004695386 -0.008932434 -0.003323248 -0.003617178 -0.004398442 0.002742254 -0.000472899 0.005317449 -0.005630922 -0.001664508 0.001112779 0.046223053 0.011915290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -635.494368965187 -635.494476929149 -0.000107963962 -635.494476558804 0.000000370345 -635.494364241383 0.000112317421 -635.494364420922 -0.000000179539 -635.494364483356 -0.000000062434 -635.494364603639 -0.000000120283 -635.494364613910 -0.000000010271 -635.494364614266 -0.000000000357 -635.494364614334 -0.000000000068 -635.494364614338 -0.000000000003 -635.494364614 11 6.323544123819e+02 -3.207837003818e+03 1.077656279667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 2818572288 MDV= 2722398102 LenX= 2722398102 LenY= 2722370105 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.252828 -14.046841 -13.987362 -9.971190 -9.940710 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1.766831 1.596112 1.368880 2.250457 1.249460 1.297749 1.469606 1.291676 1.492369 1.471265 1.334328 1.107738 1.175096 1.202357 1.291240 1.180431 1.275946 1.445834 1.395684 1.231661 1.304102 1.279486 1.327391 1.524703 1.225841 1.592671 1.570073 1.343790 1.288197 1.562075 1.610565 1.657011 1.707341 1.381477 1.525398 1.534114 1.607991 2.080234 1.587643 2.077471 2.027743 2.001144 1.714719 2.103038 2.097093 1.523160 2.263621 2.383080 1.706697 2.155298 2.427751 1.904959 1.940058 1.771781 1.975813 1.899658 2.039220 1.992815 2.424432 2.719011 2.792867 2.496829 2.952008 2.306680 2.245428 2.293373 2.800694 2.514639 2.808127 2.811264 2.601016 2.729211 3.352419 2.874547 2.856974 3.041593 2.870561 2.991711 2.821193 2.803366 2.926589 2.740582 2.685531 2.809020 2.758816 2.922257 2.590015 2.785386 2.658954 2.737427 2.622787 2.818128 2.719587 2.822470 2.901300 3.114346 2.936542 3.862069 3.680817 6.416527 57.406283 57.404524 57.391436 57.403921 57.406766 57.398032 57.403810 57.398374 57.398847 57.391861 57.382294 80.072711 80.073063 135.434625 6.323544123819D+02 PT1329.100S 2017-04-16T18:55:33.000+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 F N N C C C C C C C C C C C H H H H H H H H H H H H H -0.177581 -0.036673 -0.378493 0.410620 0.166143 -0.560452 0.228912 -0.432550 -0.596174 -0.325860 -0.652998 -0.637143 0.317768 -0.383823 0.228151 0.196449 0.275844 0.304178 0.258143 0.233004 0.222000 0.258394 0.183411 0.189235 0.228300 0.232736 0.248460 0.00000 -9.93561 -9.92417 -9.91415 -9.90794 -9.90792 -9.90738 -9.90237 -9.90175 -9.90055 -1.07910 -0.90049 -0.83304 -0.77030 -0.72407 -0.67134 -0.66518 -0.63322 -0.63120 -0.57095 -0.54456 -0.54013 -0.50312 -0.48830 -0.45143 -0.44038 -0.41987 -0.41550 -0.40656 -0.39864 -0.38931 -0.38082 -0.36679 -0.36095 -0.35489 -0.34656 -0.33886 -0.32328 -0.32058 -0.31735 -0.31134 -0.28944 -0.28389 -0.24652 -0.19764 -0.18286 -0.15911 -0.04868 -0.00834 0.01698 0.04450 0.06417 0.08161 0.09925 0.10813 0.11321 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.25283 -14.04684 -13.98736 -9.97119 -9.94071 -9.93561 -9.92417 -9.91415 -9.90794 -9.90792 -9.90738 -9.90237 -9.90175 -9.90055 -1.07910 -0.90049 -0.83304 -0.77030 -0.72407 -0.67134 -0.66518 -0.63322 -0.63120 -0.57095 -0.54456 -0.54013 -0.50312 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13098 0.86134 1.02438 0.91753 1.38366 1.15142 1.38207 0.48480 0.37959 0.50339 1.15941 0.83093 0.83429 0.72646 1.10331 0.99922 0.90273 0.30963 0.16380 0.05807 1.15911 0.83118 0.82520 0.72273 0.98839 0.99327 1.14226 0.14504 0.16330 0.43510 1.17429 0.81398 0.74605 0.37344 0.88999 0.89138 0.83616 -0.20315 -0.14132 0.20808 1.17431 0.81382 0.74729 0.49756 0.89268 0.91007 0.81960 -0.09147 -0.08211 0.20123 1.17432 0.81414 0.72790 0.68465 0.89674 0.88655 0.85743 0.15138 0.18291 0.12440 1.17431 0.81397 0.75742 0.31400 0.92981 0.82850 0.83985 -0.07785 0.01232 0.18485 1.17436 0.81416 0.75184 0.52747 0.81778 0.94471 0.83377 0.16940 0.15283 0.25713 1.17430 0.81401 0.74612 0.58268 0.90886 0.93772 0.79486 0.14443 0.21914 0.23760 1.17432 0.81417 0.74538 0.52618 0.90314 0.92421 0.80390 0.06147 0.11968 0.23707 1.17429 0.81434 0.73294 0.69351 0.93524 0.91080 0.83040 0.21460 0.19925 0.12002 1.17430 0.81433 0.73461 0.68114 0.85862 0.87978 0.93552 0.15389 0.16291 0.21900 1.17452 0.81397 0.77663 0.33078 0.92889 0.71131 0.84640 -0.08999 -0.02107 0.19029 1.17434 0.81417 0.74776 0.55524 0.92620 0.89537 0.80724 0.15403 0.04602 0.25056 0.51307 0.26427 0.51084 0.30455 0.51480 0.21402 0.49390 0.20059 0.50562 0.20390 0.51439 0.25463 0.51352 0.26399 0.51205 0.23602 0.50856 0.30983 0.50881 0.30643 0.51354 0.26111 0.51311 0.26038 0.51023 0.24091 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 F N N C C C C C C C C C C C H H H H H H H H H H H H H -0.219161 -0.087855 -0.405581 0.411108 0.117014 -0.500412 0.222825 -0.443443 -0.559723 -0.309527 -0.625395 -0.614111 0.338272 -0.370942 0.222660 0.184613 0.271179 0.305505 0.290478 0.230986 0.222490 0.251930 0.181606 0.184754 0.225355 0.226510 0.248864 0.00000 7.29537675e-01 1.71075471e+00 -3.91362187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8543 4.3483 -0.9947 4.8307 -75.8697 -73.6506 -84.7288 -9.3964 -0.7346 -0.3177 2.2133 4.4324 -6.6457 -9.3964 -0.7346 -0.3177 -51.7461 50.3826 -5.7182 -9.7851 13.3654 -0.0061 -8.5684 -7.3091 -17.9403 -6.0654 -2505.9274 -962.7296 -352.8554 47.5619 58.1641 27.3744 77.8886 90.0229 109.2132 -613.7543 -498.1052 -247.6770 35.4430 36.7915 30.9976 0 -635.4943646 6.767E-9 3.573E-5 1.6455437,3.2953996,-4.9409433,-6.9859975,-0.5461274,-0.236167 C01 [X(C11H13F1N2)] 0.7295377 1.7107547 -0.3913622 @ -0.000046504 -0.000156838 0.000032112 -0.000016980 -0.000022625 -0.000011174 0.000002716 -0.000018587 -0.000025558 -0.000017074 -0.000059068 -0.000020923 0.000023988 0.000054778 0.000053198 0.000021246 0.000033316 -0.000013390 0.000027422 -0.000031490 -0.000052540 -0.000036489 0.000051984 0.000009644 0.000007895 -0.000033994 0.000009473 -0.000030927 0.000019921 -0.000012304 0.000020758 0.000031906 -0.000031884 0.000014268 0.000027237 0.000009716 0.000045957 0.000188701 -0.000038288 0.000010415 -0.000025028 0.000001903 0.000007155 -0.000000913 0.000007640 -0.000015257 -0.000013279 0.000002603 -0.000018276 -0.000004684 -0.000010555 0.000003747 0.000009680 0.000057929 0.000000487 0.000002366 0.000008152 0.000008172 -0.000002132 0.000004934 0.000004649 0.000004081 0.000006888 -0.000000500 -0.000016070 0.000022141 -0.000014687 -0.000018940 -0.000000043 -0.000012050 -0.000005464 -0.000000217 0.000004133 -0.000006993 -0.000001968 0.000004342 -0.000004587 -0.000010008 0.000001394 -0.000003278 0.000002521 179.12950319999993 AuxInfo=1/0/N:11,12,14,10,9,8,6,4,13,5,7,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:27FNNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s3s4;s5;s7;s2;s2;s1s9;s10s13;s6;s6;s8;s3;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000009576 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13FN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.12950319999993 0 1 AuxInfo=1/0/N:11,12,14,10,9,8,6,4,13,5,7,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:27FNNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s3s4;s5;s7;s2;s2;s1s9;s10s13;s6;s6;s8;s3;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6788.inp" -scrdir="/scratch/" chk=000009576-Freq.chk nprocshared=8 mem=21GB #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 000009576 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 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000245 0.000058 0.019382 0.005509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.820026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.3319930915 166 388 166 51 51 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 27 27 27 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 0 179.12950319999993 AuxInfo=1/0/N:11,12,14,10,9,8,6,4,13,5,7,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:27FNNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s3s4;s5;s7;s2;s2;s1s9;s10s13;s6;s6;s8;s3;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461258 0.000000 5.554768 4.700696 0.000000 5.041117 2.500411 2.289592 0.000000 3.699577 3.173810 2.285821 1.452775 0.000000 5.689143 1.487244 3.748692 1.507343 2.649814 0.000000 4.176177 4.483031 1.401373 2.334447 1.441637 3.801217 0.000000 5.963012 3.705360 1.402095 1.394979 2.282135 2.590318 2.283354 0.000000 2.419357 3.371618 3.626017 2.635601 1.420942 3.335535 2.472330 3.686625 0.000000 3.712213 5.611214 2.556416 3.686960 2.501092 5.093416 1.412603 3.670181 2.897547 0.000000 5.976215 1.476074 4.807614 3.013890 3.656557 2.470947 4.715703 3.893597 3.991277 5.808142 0.000000 6.399369 1.475705 6.066123 3.800399 4.518773 2.452347 5.875745 4.967758 4.534302 6.988707 2.450756 0.000000 1.417009 4.728636 4.138652 3.819508 2.400465 4.705641 2.759698 4.609926 1.397766 2.439561 5.196635 5.875076 0.000000 2.418725 5.704110 3.771334 4.263508 2.840482 5.456037 2.415149 4.645957 2.490855 1.409110 6.006225 6.979524 1.418317 0.000000 5.671798 2.093228 4.282034 2.150385 3.012205 1.109268 4.210599 3.230315 3.464053 5.411024 3.394941 2.575110 4.806188 5.648854 0.000000 6.783706 2.170451 4.060988 2.152993 3.533212 1.122960 4.460385 2.703811 4.400677 5.835508 2.778398 2.797767 5.742729 6.373678 1.788246 0.000000 7.043847 4.185924 2.174058 2.246274 3.351061 2.997587 3.310521 1.088831 4.736035 4.653921 4.270512 5.293667 5.697584 5.705967 3.649382 2.674971 0.000000 6.308858 5.662791 1.017081 3.265592 3.270454 4.678158 2.157137 2.157333 4.556807 2.921190 5.667587 7.020354 4.898469 4.285216 5.210094 4.857110 2.555661 0.000000 2.672194 2.858588 4.481574 2.981498 2.196071 3.164423 3.473168 4.255619 1.092585 3.989679 3.677620 3.783658 2.182878 3.480060 3.164891 4.282043 5.218354 5.461559 0.000000 4.594736 6.594974 2.906459 4.529756 3.499693 5.997027 2.197819 4.224802 3.992645 1.095122 6.697913 7.996432 3.437535 2.178281 6.343115 6.636428 5.080228 2.885637 5.084688 0.000000 6.050757 2.118131 5.724165 3.977603 4.373137 3.417753 5.464526 4.925875 4.402328 6.403892 1.104503 2.684284 5.492911 6.408947 4.202965 3.800755 5.355380 6.586878 3.933109 7.319106 0.000000 5.532855 2.119210 4.020656 2.633871 3.068944 2.695688 3.909090 3.332616 3.554357 4.942867 1.102942 3.400687 4.619679 5.239062 3.706722 3.092947 3.832040 4.834407 3.531126 5.769159 1.789071 0.000000 7.054678 2.174759 5.161176 3.490920 4.421855 2.819462 5.350137 4.089493 4.970316 6.544313 1.120800 2.786741 6.198664 6.908762 3.787595 2.661543 4.177603 5.922926 4.711564 7.354678 1.802142 1.800106 0.000000 7.447287 2.179284 6.442239 4.243547 5.216381 2.801208 6.478525 5.202135 5.453018 7.696812 2.798801 1.120787 6.825426 7.839880 3.000551 2.683025 5.299018 7.329710 4.802243 8.649874 3.133530 3.812894 2.669977 0.000000 6.287992 2.122445 6.312387 4.029585 4.646793 2.677389 6.041790 5.255116 4.537452 7.105579 3.403472 1.105156 5.851310 7.014388 2.315347 3.137960 5.629449 7.285092 3.713625 8.136637 3.673859 4.225358 3.808692 1.800331 0.000000 6.479635 2.119528 6.814368 4.603091 5.119725 3.406080 6.493912 5.810189 4.907851 7.494218 2.679549 1.104590 6.146724 7.334719 3.580883 3.812440 6.197793 7.779292 4.043335 8.525524 2.437114 3.673602 3.110735 1.798422 1.788103 0.000000 2.617104 6.728692 4.717084 5.356842 3.933048 6.537855 3.423452 5.690988 3.458964 2.188410 6.997587 7.973196 2.173978 1.093724 6.697748 7.466136 6.733616 5.098678 4.353385 2.533017 7.319625 6.215044 7.923902 8.868946 7.984188 8.263540 0.000000 C11H13FN2 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 0 179.12950319999993 AuxInfo=1/0/N:11,12,14,10,9,8,6,4,13,5,7,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:27FNNC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s3s4;s5;s7;s2;s2;s1s9;s10s13;s6;s6;s8;s3;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9707419 0.4914671 0.3537666 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= 6105 NPrTT= 31209 LenC2= 5693 LenP2D= 19485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.74D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -635.290316854722 -635.336763206652 -0.046446351929 -635.451497553259 -0.114734346608 -635.157099654645 0.294397898615 -635.461723159208 -0.304623504563 -635.494272475983 -0.032549316775 -635.494430750326 -0.000158274343 -635.494445303716 -0.000014553390 -635.494447934237 -0.000002630521 -635.494348622546 0.000099311691 -635.494348637161 -0.000000014614 -635.494348809595 -0.000000172434 -635.494348865981 -0.000000056386 -635.494348871966 -0.000000005986 -635.494348872273 -0.000000000307 -635.494348872323 -0.000000000050 -635.494348872340 -0.000000000017 -635.494348872 17 6.323545528981e+02 -3.207837325974e+03 1.077656431112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 2818572288 MDV= 2722397826 LenX= 2722397826 LenY= 2722369829 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 3.36D+02 1.14D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 7.95D+01 1.49D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 8.80D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 3.05D-04 2.12D-03. 51 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 3.40D-08 2.55D-05. 8 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 2.37D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 9.40D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.329 7.700 148.198 -10.146 2.349 77.938 290.142 29.050 318.863 -27.318 10.356 122.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT951.400S 2017-04-16T18:57:41.000+02:00 -24.25283 -14.04685 -13.98730 -9.97120 -9.94071 -9.93561 -9.92416 -9.91416 -9.90793 -9.90792 -9.90740 -9.90236 -9.90175 -9.90056 -1.07910 -0.90049 -0.83302 -0.77031 -0.72407 -0.67135 -0.66518 -0.63322 -0.63120 -0.57096 -0.54456 -0.54013 -0.50313 -0.48830 -0.45143 -0.44039 -0.41986 -0.41549 -0.40656 -0.39864 -0.38931 -0.38082 -0.36679 -0.36095 -0.35490 -0.34656 -0.33886 -0.32327 -0.32057 -0.31735 -0.31133 -0.28944 -0.28390 -0.24653 -0.19764 -0.18286 -0.15907 -0.04868 -0.00834 0.01698 0.04450 0.06416 0.08163 0.09925 0.10815 0.11322 0.11889 0.12304 0.12964 0.14357 0.14849 0.15315 0.15838 0.16412 0.16704 0.17230 0.19037 0.19243 0.20062 0.20384 0.21773 0.22780 0.23133 0.25157 0.25549 0.26674 0.27083 0.28414 0.29599 0.30840 0.31588 0.31941 0.32852 0.34523 0.34742 0.35400 0.36618 0.36846 0.37911 0.38186 0.38558 0.38885 0.39750 0.39890 0.41378 0.42250 0.42972 0.44924 0.45907 0.47936 0.48052 0.51200 0.51509 0.53557 0.53988 0.57344 0.59036 0.60242 0.62685 0.65797 0.67309 0.67830 0.70854 0.72338 0.77492 0.79449 0.82553 0.83733 0.85793 0.89316 0.91006 0.91889 0.92680 0.94818 0.95647 0.96257 0.96736 0.98980 1.01301 1.03118 1.04555 1.08452 1.11054 1.11869 1.13231 1.14630 1.15500 1.17019 1.17934 1.22599 1.26402 1.28271 1.32656 1.37141 1.42182 1.45269 1.51367 1.95189 22.30229 22.48577 22.54061 22.55180 22.58730 22.60330 22.63109 22.65966 22.69127 22.74501 22.79283 31.49205 31.52303 53.01145 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 F N N C C C C C C C C C C C H H H H H H H H H H H H H -0.219161 -0.087825 -0.405576 0.410967 0.116856 -0.500198 0.222861 -0.443454 -0.559385 -0.309526 -0.625502 -0.614095 0.338239 -0.370893 0.222618 0.184538 0.271176 0.305515 0.290344 0.230980 0.222506 0.251931 0.181623 0.184771 0.225354 0.226493 0.248842 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 F N N C C C C C C C C C C C -0.219161 -0.087825 -0.100061 0.410967 0.116856 -0.093042 0.222861 -0.172277 -0.269042 -0.078545 0.030558 0.022523 0.338239 -0.122050 0.00000 5.76406190e-01 1.80661257e+00 1.23115869e-01 1.66328949e+02 7.70043452e+00 1.48198352e+02 -1.01459155e+01 2.34925137e+00 7.79377500e+01 -10.2713 -8.0005 -1.7395 -0.0003 0.0006 0.0007 35.3848 64.2074 76.9135 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 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