Gaussian 09 GINC-KIMIK2133 CBGUSER 000085260 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.04981279999998 0 1 AuxInfo=1/0/N:9,10,8,7,3,4,1,2,6,5/E:(1,2)(5,6)(7,8)/rA:18FFFFNNCCCCHHHHHHHH/rB:;;;s1s2;s3s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8642.inp" -scrdir="/scratch/" chk=000085260.chk nprocshared=8 mem=31GB #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 000085260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 14 14 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 1 1 1 2 2 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 5 5 6 6 7 8 8 9 10 11 12 13 14 15 16 17 18 1.3674 1.3675 1.3712 1.3709 1.4716 1.4611 1.5464 1.5366 1.5358 1.097 1.0971 1.0958 1.0976 1.0949 1.0961 1.0966 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 5 5 5 8 8 9 6 6 6 7 7 11 7 7 7 13 13 14 7 7 7 16 16 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 7 7 4 8 8 8 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 111.1116 109.8864 109.9166 110.6704 110.2949 110.3334 107.3692 108.4176 107.7296 111.8717 111.4279 109.8601 113.6711 107.7394 107.8757 110.131 110.3992 106.7473 111.8378 110.7553 112.1646 107.3172 108.5904 105.8834 111.7512 111.2363 111.3124 107.6835 107.4253 107.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 9 10 8 9 10 7 11 12 7 11 12 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 -58.9594 -179.9942 61.1648 63.6191 -57.4157 -176.2568 59.9951 -177.6762 -62.7749 -177.4295 -55.1008 59.8005 -177.9515 61.0502 -56.5792 -59.1175 179.8842 62.2548 64.3043 -56.694 -174.3234 71.4992 -48.1571 -166.218 -46.7119 -166.3682 75.5709 -171.0141 69.3296 -48.7313 -62.7769 57.6154 177.1078 54.7497 175.1419 -65.3656 179.3088 -60.2989 59.1935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2791 LenP2D= 10126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00204 0.00288 0.00632 0.00872 0.03845 0.04948 0.05456 0.05464 0.05493 0.05709 0.05712 0.05772 0.07166 0.09075 0.09682 0.10777 0.13081 0.15291 0.15631 0.15960 0.15998 0.16013 0.16063 0.16164 0.16540 0.22912 0.23830 0.25610 0.26342 0.28100 0.29344 0.29558 0.30148 0.33934 0.34003 0.34084 0.34113 0.34135 0.34174 0.34257 0.34418 0.36467 0.38026 0.43500 0.50048 0.51386 0.51557 RFO step: Lambda=-1.07341788D-07. 1 2 3 0.00237708 0.00000427 0.00000000 0.00000413 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.84744 2.84783 2.85196 2.83728 2.92770 2.84805 2.93945 2.91981 2.92251 2.08706 2.08321 2.08203 2.08600 2.08178 2.08192 2.08577 2.08278 1.75497 1.83384 1.82428 1.76350 1.80622 1.78667 1.91309 1.81282 1.82010 1.98884 1.96670 1.94754 1.91694 1.82810 1.93029 1.90838 1.95890 1.91667 1.94750 1.92221 1.90576 1.89755 1.89477 1.89515 1.94954 1.92148 1.90631 1.89652 1.89438 1.89463 -0.94461 -3.07622 1.16506 0.89509 -1.23652 3.00476 1.40735 -2.82819 -0.76426 -3.04799 -1.00035 1.06358 2.85847 0.86160 -1.26977 -1.40200 2.88431 0.75294 0.84007 -1.15680 2.99501 1.20988 -0.89922 -2.97870 -0.87067 -2.97977 1.22393 -3.12246 1.05163 -1.02785 -1.23547 0.87319 2.95194 0.83804 2.94670 -1.25774 3.10146 -1.07307 1.00569 0.00002 0.00000 0.00000 -0.00006 0.00003 -0.00010 -0.00009 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00004 0.00004 -0.00008 -0.00002 0.00000 0.00003 -0.00002 -0.00005 0.00004 0.00000 -0.00008 0.00003 0.00003 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00013 -0.00019 0.00001 -0.00004 -0.00038 -0.00025 0.00001 -0.00004 -0.00006 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00009 0.00001 0.00004 0.00009 -0.00012 0.00023 -0.00020 0.00007 0.00012 -0.00008 0.00009 -0.00007 0.00004 -0.00009 -0.00039 0.00031 0.00000 0.00039 -0.00024 -0.00003 0.00010 -0.00005 0.00017 -0.00003 0.00000 -0.00020 -0.00012 0.00007 -0.00017 0.00019 0.00001 0.00003 0.00061 0.00067 0.00077 0.00064 0.00070 0.00080 0.00044 0.00088 0.00102 0.00065 0.00109 0.00123 0.00232 0.00195 0.00187 0.00226 0.00189 0.00181 0.00212 0.00174 0.00167 0.00332 0.00333 0.00350 0.00326 0.00327 0.00344 0.00334 0.00335 0.00352 0.00384 0.00405 0.00402 0.00406 0.00427 0.00424 0.00393 0.00414 0.00411 0.00004 0.00007 0.00011 -0.00010 0.00010 0.00005 -0.00002 0.00013 0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00000 -0.00004 0.00007 0.00001 -0.00013 0.00012 -0.00007 -0.00019 0.00023 0.00003 0.00005 0.00009 0.00004 0.00004 -0.00009 -0.00012 0.00009 0.00006 -0.00015 -0.00005 0.00007 -0.00002 0.00004 -0.00011 0.00000 0.00012 -0.00009 0.00003 -0.00021 0.00001 -0.00005 -0.00020 0.00002 -0.00004 -0.00017 -0.00005 -0.00012 -0.00019 -0.00007 -0.00014 -0.00019 -0.00035 -0.00016 -0.00024 -0.00039 -0.00021 -0.00016 -0.00031 -0.00013 -0.00013 -0.00016 -0.00009 0.00005 0.00001 0.00009 -0.00013 -0.00017 -0.00009 0.00017 0.00028 0.00026 0.00010 0.00020 0.00018 0.00006 0.00016 0.00014 0.00007 -0.00006 -0.00008 -0.00009 0.00006 -0.00033 -0.00027 0.00013 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00002 -0.00001 -0.00011 0.00000 0.00006 0.00005 -0.00013 0.00019 -0.00013 0.00008 -0.00001 0.00004 0.00002 -0.00025 0.00027 -0.00006 -0.00034 0.00040 0.00004 0.00043 -0.00033 -0.00015 0.00019 0.00000 0.00002 -0.00008 0.00007 -0.00022 -0.00008 -0.00004 -0.00017 0.00031 -0.00008 0.00006 0.00040 0.00068 0.00072 0.00044 0.00072 0.00076 0.00027 0.00083 0.00090 0.00046 0.00102 0.00109 0.00214 0.00160 0.00171 0.00203 0.00149 0.00160 0.00196 0.00143 0.00154 0.00319 0.00317 0.00342 0.00331 0.00328 0.00353 0.00321 0.00318 0.00343 0.00402 0.00433 0.00428 0.00416 0.00447 0.00442 0.00399 0.00430 0.00425 2.84752 2.84777 2.85188 2.83719 2.92776 2.84772 2.93918 2.91994 2.92251 2.08704 2.08320 2.08198 2.08601 2.08179 2.08192 2.08566 2.08278 1.75502 1.83390 1.82415 1.76369 1.80609 1.78675 1.91308 1.81286 1.82011 1.98859 1.96697 1.94748 1.91660 1.82850 1.93034 1.90881 1.95857 1.91652 1.94769 1.92221 1.90578 1.89747 1.89484 1.89493 1.94946 1.92145 1.90614 1.89683 1.89430 1.89469 -0.94421 -3.07554 1.16578 0.89553 -1.23580 3.00552 1.40762 -2.82737 -0.76336 -3.04753 -0.99933 1.06467 2.86061 0.86320 -1.26806 -1.39998 2.88581 0.75454 0.84203 -1.15538 2.99654 1.21307 -0.89605 -2.97529 -0.86736 -2.97648 1.22747 -3.11925 1.05481 -1.02442 -1.23145 0.87752 2.95622 0.84220 2.95117 -1.25332 3.10545 -1.06877 1.00993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000026 0.008835 0.002377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.854101e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 5 5 6 6 7 8 8 9 10 11 12 13 14 15 16 17 18 1.5068 1.507 1.5092 1.5014 1.5493 1.5071 1.5555 1.5451 1.5465 1.1044 1.1024 1.1018 1.1039 1.1016 1.1017 1.1037 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 1 1 2 3 3 4 5 5 5 8 8 9 6 6 6 7 7 11 7 7 7 13 13 14 7 7 7 16 16 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 7 7 4 8 8 8 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 100.5522 105.0715 104.5233 101.0409 103.489 102.3685 109.6117 103.8669 104.284 113.9521 112.6837 111.5857 109.8324 104.7423 110.5976 109.3421 112.2368 109.8171 111.5837 110.1344 109.1919 108.7215 108.5621 108.5842 111.7003 110.093 109.2235 108.6627 108.54 108.5545 -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 = -0.0001|-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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 9 10 8 9 10 7 11 12 7 11 12 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 -54.1221 -176.2542 66.7532 51.2849 -70.8472 172.1602 80.6354 -162.0435 -43.7888 -174.637 -57.3159 60.9388 163.7784 49.3662 -72.7527 -80.3289 165.2589 43.14 48.1322 -66.2799 171.6012 69.3209 -51.5214 -170.6671 -49.8857 -170.728 70.1262 -178.9036 60.254 -58.8917 -70.7873 50.0298 169.1337 48.0161 168.8332 -72.063 177.7008 -61.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.04981279999998 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13107 0.86117 1.03449 0.93323 1.44102 1.13192 1.32008 0.49253 0.34928 0.45102 1.13107 0.86117 1.03475 0.93312 1.45717 1.42084 1.01427 0.49744 0.49589 0.29808 1.13107 0.86117 1.03493 0.93064 1.41223 1.10980 1.37101 0.48786 0.34631 0.45717 1.13109 0.86116 1.03583 0.93100 1.26728 1.18549 1.43501 0.42173 0.38237 0.49107 1.16015 0.82969 0.93495 0.79828 1.18672 0.86559 0.70851 0.25479 0.13784 0.02915 1.16006 0.82988 0.93038 0.75299 0.86447 0.70208 1.21043 0.07523 0.02590 0.31905 1.17440 0.81393 0.75005 0.44813 0.76687 0.88378 0.91208 -0.01609 -0.01390 0.00454 1.17423 0.81412 0.74040 0.63051 0.77775 0.93515 0.96952 0.02830 0.15992 0.24340 1.17418 0.81428 0.72474 0.70561 0.95189 0.85870 0.92537 0.22223 0.13830 0.20353 1.17419 0.81429 0.72536 0.70095 0.95100 0.94433 0.83962 0.22178 0.22511 0.10768 0.50901 0.21912 0.51325 0.23035 0.51253 0.24895 0.50998 0.25092 0.50921 0.24507 0.51232 0.25536 0.50978 0.24899 0.50835 0.24659 -0.3033 0.6620 -0.4582 0.8604 -69.5361 -55.1179 -56.0501 -0.7942 2.0879 -0.8574 -9.3014 5.1168 4.1846 -0.7942 2.0879 -0.8574 1.7567 -9.2970 6.5650 -0.8863 0.9780 2.8100 1.9999 -3.3696 1.7711 0.0596 -1011.9200 -368.3556 -308.5383 16.0792 -3.8374 7.3783 4.4131 0.8830 3.1767 -228.0932 -214.7778 -111.9422 -4.2069 -4.4739 2.4509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.04981279999998 AuxInfo=1/0/N:9,10,8,7,3,4,1,2,6,5/E:(1,2)(5,6)(7,8)/rA:18FFFFNNCCCCHHHHHHHH/rB:;;;s1s2;s3s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.318019 0.000000 5.079131 4.633770 0.000000 4.756119 4.935310 2.323752 0.000000 1.506803 1.507006 4.476903 4.850843 0.000000 4.045099 4.233552 1.509190 1.501424 3.847697 0.000000 2.425846 2.417086 3.048471 3.757377 1.549273 2.506330 0.000000 2.798619 2.756863 2.368584 2.344160 2.537227 1.507125 1.555490 0.000000 3.750390 2.867226 3.040084 4.556165 2.436183 3.254120 1.545096 2.599670 0.000000 2.834865 3.746557 3.690079 4.256667 2.444238 2.904901 1.546525 2.581996 2.556802 0.000000 2.311751 2.953508 3.295020 2.459880 2.682330 2.082863 2.185699 1.104425 3.524343 2.874795 0.000000 3.352156 2.536455 2.465971 2.580417 2.915720 2.157701 2.220956 1.102387 2.773451 3.543756 1.805692 0.000000 4.093579 2.570289 3.196533 4.684923 2.759338 3.623265 2.203098 2.803525 1.101763 3.522900 3.751358 2.526550 0.000000 4.006914 3.207287 4.082222 5.594905 2.582624 4.240618 2.186329 3.541043 1.103865 2.807734 4.332759 3.774867 1.792518 0.000000 4.576347 3.885086 2.486561 4.400620 3.409537 3.038526 2.172554 2.922804 1.101628 2.781363 3.943596 3.160416 1.788912 1.790867 0.000000 2.549471 4.078746 4.193998 4.158763 2.783519 3.057085 2.205782 2.768350 3.523220 1.101706 2.631705 3.831181 4.379795 3.829778 3.785942 0.000000 3.130315 4.019245 4.605408 5.349440 2.579885 3.976993 2.186968 3.525858 2.817330 1.103744 3.804638 4.382060 3.831713 2.617398 3.154629 1.791713 0.000000 3.869961 4.571899 3.255676 4.108819 3.414364 2.678347 2.174612 2.918785 2.772290 1.102161 3.392347 3.861505 3.784732 3.124616 2.540997 1.789051 1.790868 0.000000 1.7861121 0.7998720 0.7424073 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= 115 115 116 116 116 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2783 LenP2D= 10025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -664.931322290903 -664.963166002552 -0.031843711649 -665.121893519089 -0.158727516537 -665.133306169704 -0.011412650615 -665.137470929532 -0.004164759829 -665.137589194465 -0.000118264933 -665.137594394376 -0.000005199911 -665.137595273905 -0.000000879529 -665.137720653942 -0.000125380037 -665.137720750098 -0.000000096157 -665.137720738946 0.000000011153 -665.137720766481 -0.000000027536 -665.137720767245 -0.000000000764 -665.137720767268 -0.000000000023 -665.137720767268 0.000000000000 -665.137720767 15 6.633810753496e+02 -2.828635138606e+03 8.717133688190e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055453. IVT= 60578 IEndB= 60578 NGot= 4160749568 MDV= 4137660700 LenX= 4137660700 LenY= 4137646803 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19344719e-01 2.60464168e-01 -1.80273993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 9 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.006407373 -0.075974169 -0.016978392 0.003011193 -0.026177157 0.072812076 0.027553134 0.044938688 0.051631765 0.042293563 -0.045545878 0.034955165 -0.029663405 0.106549567 -0.052902081 -0.054871889 0.003316118 -0.113208885 0.034148109 0.004924231 -0.008139462 0.003472709 -0.010005238 0.023791749 -0.010340331 0.008191990 0.005181843 -0.003570141 -0.001921630 -0.006206063 0.003943653 -0.001944279 -0.005621261 -0.007011951 -0.001272365 0.011837282 0.001793311 -0.000117043 0.003932844 -0.006946777 -0.000482760 -0.001138293 0.002631549 -0.003137818 -0.002529527 -0.000779530 -0.004357986 -0.002059624 -0.004701822 0.002546598 0.001596856 0.005445996 0.000469131 0.003044007 0.113208885 0.032236002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -665.197057781227 -665.197524272406 -0.000466491178 -665.197423443123 0.000100829283 -665.197606802013 -0.000183358890 -665.197609128779 -0.000002326766 -665.197683024790 -0.000073896011 -665.197682647075 0.000000377715 -665.197683194989 -0.000000547914 -665.197683219271 -0.000000024282 -665.197683224795 -0.000000005524 -665.197683225006 -0.000000000211 -665.197683225100 -0.000000000094 -665.197683225101 -0.000000000001 -665.197683225 13 6.623057643982e+02 -2.789421391217e+03 8.530601463587e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053601. IVT= 60578 IEndB= 60578 NGot= 4160749568 MDV= 4137660700 LenX= 4137660700 LenY= 4137646803 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= 6786 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 O O O O O O O O O O O O O O O O O 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 -24.307018 -24.306356 -24.302847 -24.302812 -14.184812 -14.183988 -10.001231 -9.972859 -9.921057 -9.919212 -1.145778 -1.142758 -1.083992 -1.080298 -0.848653 -0.804809 -0.706788 -0.659291 -0.641590 -0.545619 -0.514178 -0.501600 -0.490008 -0.479882 -0.456344 -0.428530 -0.412010 -0.406866 -0.383319 -0.378365 -0.365992 -0.363123 -0.356473 -0.355290 -0.349886 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-0.36342 -0.14318 0.69033 -0.84862 -0.34099 0.39974 0.63434 0.12627 0.44203 -0.26356 1.42874 -0.77254 -0.59139 1.38535 -0.06394 -0.90621 -0.48886 -0.19846 -0.26565 0.36297 -0.01622 0.23677 -0.35978 0.24277 0.04316 -0.04608 0.08519 0.08120 0.09363 -0.02229 -0.02964 0.01074 -0.03114 -0.02386 0.01095 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13116 0.86118 1.03785 0.93986 1.44041 1.07210 1.33783 0.51351 0.37173 0.48210 1.13116 0.86118 1.03783 0.94059 1.44484 1.38765 1.01754 0.51086 0.50793 0.34515 1.13116 0.86119 1.03800 0.93942 1.36109 1.17818 1.31016 0.49118 0.41099 0.45861 1.13117 0.86116 1.03969 0.93640 1.30192 1.14914 1.39618 0.46438 0.39405 0.49708 1.16102 0.82877 0.99791 0.92350 1.13100 0.73244 0.64080 0.24849 0.12427 0.06707 1.16091 0.82892 0.99192 0.89735 0.83235 0.64591 1.05491 0.08422 0.07098 0.27783 1.17451 0.81388 0.74997 0.48640 0.74352 0.87385 0.90213 0.00475 0.00676 0.01291 1.17431 0.81406 0.74496 0.64733 0.77180 0.93508 0.94319 0.02770 0.16107 0.23693 1.17421 0.81430 0.72493 0.70699 0.94589 0.85272 0.92484 0.21346 0.12896 0.19789 1.17421 0.81431 0.72421 0.71760 0.94584 0.94682 0.83142 0.21151 0.22889 0.09972 0.50137 0.21326 0.50435 0.20441 0.50817 0.24713 0.50675 0.25807 0.50477 0.25164 0.50809 0.24405 0.50659 0.25622 0.50531 0.25182 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F N N C C C C H H H H H H H H -0.187726 -0.184713 -0.179986 -0.171163 0.144709 0.154699 0.231318 -0.456417 -0.684200 -0.694526 0.285367 0.291245 0.244705 0.235184 0.243584 0.247857 0.237198 0.242866 0.00000 -2.64397259e-01 6.76374108e-01 -3.22740830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6720 1.7192 -0.8203 2.0199 -71.5106 -56.0168 -56.1125 -1.8433 2.2843 -0.7932 -10.2973 5.1965 5.1008 -1.8433 2.2843 -0.7932 -4.5173 -1.6413 13.3347 -2.0857 6.9402 2.9002 2.4494 -0.4922 4.5207 -0.3151 -1052.3761 -405.4710 -317.4177 23.3454 12.6386 20.6110 2.7107 18.0347 3.0966 -242.7089 -221.9936 -119.7972 -5.3972 1.7976 4.9097 0 -665.1976832 7.33E-9 2.756E-5 -7.6557719,3.8634706,3.7923013,-1.3704749,1.6983303,-0.5897164 C01 [X(C4H8F4N2)] -0.2643973 0.6763741 -0.3227408 @ -0.000004359 -0.000021083 -0.000021553 0.000009245 0.000000448 -0.000003440 -0.000036873 0.000025226 0.000013744 -0.000038144 0.000042684 -0.000019331 -0.000025354 -0.000026411 -0.000010452 -0.000024484 -0.000035486 0.000044176 0.000097031 -0.000056734 -0.000034240 0.000026295 0.000047472 -0.000029925 0.000015022 -0.000015504 0.000045076 -0.000051900 0.000026403 -0.000035265 0.000009595 -0.000012914 0.000029687 -0.000011277 0.000010454 -0.000004109 -0.000010267 0.000005123 -0.000004287 -0.000001106 0.000003352 0.000008852 -0.000010281 0.000011391 -0.000011231 0.000018193 0.000002843 0.000007171 0.000031848 0.000004841 0.000022517 0.000006816 -0.000012105 0.000002611 152.04981279999998 AuxInfo=1/0/N:9,10,8,7,3,4,1,2,6,5/E:(1,2)(5,6)(7,8)/rA:18FFFFNNCCCCHHHHHHHH/rB:;;;s1s2;s3s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000085260 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8F4N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.04981279999998 0 1 AuxInfo=1/0/N:9,10,8,7,3,4,1,2,6,5/E:(1,2)(5,6)(7,8)/rA:18FFFFNNCCCCHHHHHHHH/rB:;;;s1s2;s3s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-734.inp" -scrdir="/scratch/" chk=000085260-Freq.chk nprocshared=4 mem=7GB #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 000085260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 14 14 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 1 1 1 2 2 0 0 0 0 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 (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| 0.000177 0.000044 0.067075 0.015676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.177735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 608.8577604523 116 272 116 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.04981279999998 AuxInfo=1/0/N:9,10,8,7,3,4,1,2,6,5/E:(1,2)(5,6)(7,8)/rA:18FFFFNNCCCCHHHHHHHH/rB:;;;s1s2;s3s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.318019 0.000000 5.079131 4.633769 0.000000 4.756120 4.935310 2.323752 0.000000 1.506803 1.507006 4.476903 4.850844 0.000000 4.045099 4.233552 1.509190 1.501424 3.847698 0.000000 2.425846 2.417086 3.048471 3.757378 1.549273 2.506330 0.000000 2.798620 2.756863 2.368583 2.344160 2.537227 1.507124 1.555490 0.000000 3.750391 2.867226 3.040084 4.556166 2.436184 3.254120 1.545096 2.599671 0.000000 2.834865 3.746557 3.690078 4.256668 2.444239 2.904901 1.546525 2.581996 2.556803 0.000000 2.311751 2.953507 3.295020 2.459881 2.682330 2.082863 2.185699 1.104425 3.524344 2.874795 0.000000 3.352157 2.536455 2.465971 2.580417 2.915720 2.157701 2.220957 1.102387 2.773451 3.543756 1.805692 0.000000 4.093579 2.570289 3.196533 4.684923 2.759338 3.623266 2.203098 2.803525 1.101762 3.522900 3.751358 2.526550 0.000000 4.006913 3.207287 4.082222 5.594905 2.582623 4.240618 2.186329 3.541043 1.103865 2.807734 4.332759 3.774867 1.792518 0.000000 4.576347 3.885086 2.486561 4.400620 3.409538 3.038526 2.172554 2.922804 1.101628 2.781363 3.943596 3.160415 1.788912 1.790868 0.000000 2.549471 4.078745 4.193998 4.158763 2.783519 3.057084 2.205782 2.768349 3.523221 1.101706 2.631705 3.831181 4.379795 3.829778 3.785942 0.000000 3.130315 4.019245 4.605407 5.349441 2.579885 3.976993 2.186968 3.525859 2.817331 1.103744 3.804638 4.382060 3.831714 2.617397 3.154629 1.791714 0.000000 3.869961 4.571898 3.255676 4.108820 3.414364 2.678347 2.174612 2.918785 2.772290 1.102161 3.392347 3.861505 3.784732 3.124615 2.540997 1.789051 1.790868 0.000000 C4H8F4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.04981279999998 AuxInfo=1/0/N:9,10,8,7,3,4,1,2,6,5/E:(1,2)(5,6)(7,8)/rA:18FFFFNNCCCCHHHHHHHH/rB:;;;s1s2;s3s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.7861118 0.7998720 0.7424072 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= 2926 NPrTT= 15112 LenC2= 2783 LenP2D= 10025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -664.915702064791 -664.762241248837 0.153460815954 -665.139810179113 -0.377568930276 -665.182904687570 -0.043094508457 -665.196830879326 -0.013926191756 -665.197597097952 -0.000766218626 -665.197691434462 -0.000094336509 -665.197705995857 -0.000014561396 -665.197686584806 0.000019411052 -665.197686491394 0.000000093412 -665.197686721310 -0.000000229917 -665.197686779684 -0.000000058373 -665.197686786418 -0.000000006735 -665.197686786625 -0.000000000207 -665.197686786694 -0.000000000068 -665.197686786698 -0.000000000004 -665.197686787 16 6.623058371934e+02 -2.789421508787e+03 8.530602243550e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24053561. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24046793. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.39D-15 1.75D-09 XBig12= 9.57D+01 2.50D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.39D-15 1.75D-09 XBig12= 6.50D+01 1.48D+00. 54 vectors produced by pass 2 Test12= 5.39D-15 1.75D-09 XBig12= 8.13D-01 1.58D-01. 54 vectors produced by pass 3 Test12= 5.39D-15 1.75D-09 XBig12= 4.90D-04 3.61D-03. 36 vectors produced by pass 4 Test12= 5.39D-15 1.75D-09 XBig12= 7.32D-08 3.84D-05. 3 vectors produced by pass 5 Test12= 5.39D-15 1.75D-09 XBig12= 3.24D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 5.39D-15 1.75D-09 XBig12= 3.97D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.356 -0.342 68.783 0.309 -1.803 62.280 116.017 -4.330 134.704 1.456 -9.877 116.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT434.900S 2017-06-14T10:11:08.000+02:00 -24.30702 -24.30635 -24.30283 -24.30281 -14.18481 -14.18398 -10.00124 -9.97286 -9.92106 -9.91921 -1.14577 -1.14276 -1.08399 -1.08029 -0.84865 -0.80481 -0.70679 -0.65929 -0.64159 -0.54562 -0.51417 -0.50160 -0.49001 -0.47988 -0.45635 -0.42853 -0.41201 -0.40687 -0.38332 -0.37836 -0.36599 -0.36312 -0.35647 -0.35529 -0.34988 -0.34476 -0.34082 -0.33842 -0.33497 -0.27213 -0.26812 -0.10802 -0.10280 -0.09082 -0.08811 0.03045 0.07994 0.08823 0.09798 0.10294 0.11025 0.13235 0.14313 0.15898 0.16270 0.17316 0.19053 0.20417 0.24092 0.24915 0.28361 0.29381 0.30536 0.32716 0.35269 0.36022 0.38014 0.39119 0.44561 0.47066 0.47728 0.49865 0.55101 0.56143 0.56682 0.62756 0.69384 0.75001 0.75919 0.80813 0.81758 0.83881 0.85975 0.87216 0.89479 0.93219 0.94209 0.96341 0.98202 0.98705 0.99275 1.03599 1.06916 1.09561 1.13530 1.15381 1.17594 1.18765 1.22038 1.28220 1.32533 1.42568 1.69869 1.72791 1.89182 1.92588 22.43589 22.57627 22.60479 22.60972 31.31047 31.36829 52.84018 52.84740 52.90014 52.92625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F N N C C C C H H H H H H H H -0.187713 -0.184719 -0.180013 -0.171165 0.144750 0.154714 0.231134 -0.456372 -0.684109 -0.694489 0.285388 0.291239 0.244696 0.235179 0.243556 0.247863 0.237203 0.242860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F F F N N C C C C -0.187713 -0.184719 -0.180013 -0.171165 0.144750 0.154714 0.231134 0.120254 0.039321 0.033437 0.00000 2.73402878e-01 6.69101017e-01 3.30454074e-01 7.03563953e+01 -3.41605820e-01 6.87832226e+01 3.09351988e-01 -1.80253812e+00 6.22797845e+01 -6.5979 -0.0010 -0.0009 0.0004 14.0243 19.2888 26.2707 94.2906 112.4443 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 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 25.4669 94.2396 112.4418 145.2599 189.1295 208.1208 225.6859 238.9818 296.3970 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