Gaussian 09 GINC-KIMIK2032 CBGUSER 000077614 EM64L-G09RevD.01 17-Jun-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 114.081 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16349.inp" -scrdir="/scratch/" chk=000077614.chk nprocshared=4 mem=7GB #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 000077614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 3 22 9 23 24 4 5 9 6 10 11 7 12 13 8 14 15 8 16 17 18 19 20 21 1.4308 0.9718 1.4381 1.0193 1.0188 1.5365 1.5374 1.5297 1.5298 1.0971 1.0974 1.5294 1.0977 1.0967 1.5252 1.0968 1.096 1.5253 1.096 1.0968 1.097 1.0958 1.0958 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 9 23 1 1 1 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 2 2 2 3 3 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 23 24 24 4 5 9 5 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 3 20 21 20 21 21 108.3366 109.6864 110.3727 105.8299 107.9548 109.0153 107.7504 110.8643 110.4286 110.7221 112.303 110.0693 109.9306 108.1984 108.8998 107.2936 112.2543 109.8947 111.3048 108.8636 107.0503 107.2971 111.64 109.7359 109.5034 109.5 109.5806 106.7576 111.6035 109.5284 109.7523 109.5397 109.5156 106.7807 111.6292 109.4131 109.674 109.4072 109.6693 106.9321 109.6465 109.5755 108.8298 110.572 110.417 107.7589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 22 22 22 23 23 23 24 24 24 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 9 3 20 21 3 20 21 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 2 20 21 2 20 21 2 20 21 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 -170.0847 -49.5757 70.6417 -178.1053 -56.5754 61.0243 65.6688 -172.8013 -55.2016 66.215 -54.3986 -172.3759 -53.1286 -173.7421 68.2806 -176.2246 63.1619 -54.8154 -65.4877 173.2072 54.4877 53.2169 -68.0882 173.1923 176.1434 54.8383 -63.8812 -61.7167 177.354 58.1887 -179.4029 59.6678 -59.4975 57.4184 -63.5109 177.3237 54.2006 -67.3911 175.7349 175.888 54.2963 -62.5777 -67.7968 170.6115 53.7375 -54.3657 -175.8414 67.2327 67.529 -53.9467 -170.8727 -176.7854 61.739 -55.187 -54.5912 66.656 -176.3473 67.1368 -171.616 -54.6192 -176.0808 -54.8336 62.1632 54.6862 -66.5645 176.4449 176.1553 54.9047 -62.0859 -67.0491 171.7002 54.7097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3502 LenP2D= 12728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.65D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00332 0.00529 0.00554 0.00673 0.01732 0.01996 0.02036 0.02940 0.03781 0.03960 0.04155 0.04266 0.04804 0.04895 0.04924 0.05051 0.05411 0.05783 0.05940 0.06303 0.06825 0.07723 0.07991 0.08039 0.08096 0.08232 0.08280 0.08412 0.08831 0.09198 0.11975 0.12073 0.13531 0.14551 0.15504 0.16138 0.17098 0.17872 0.19803 0.20924 0.26208 0.27236 0.28050 0.28155 0.29366 0.29767 0.29893 0.31497 0.33693 0.33991 0.34006 0.34015 0.34035 0.34044 0.34111 0.34130 0.34143 0.34154 0.34393 0.34498 0.37852 0.41115 0.44515 0.45381 0.48602 RFO step: Lambda=-1.64276120D-07. 1 2 3 0.00130903 0.00000148 0.00000000 0.00000134 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.78675 1.90855 2.80991 1.93630 1.93358 2.91515 2.93831 2.94811 2.92390 2.09164 2.09917 2.92088 2.09954 2.09577 2.92336 2.09126 2.09312 2.92293 2.09304 2.09220 2.09959 2.09263 2.09932 2.08918 1.78657 1.99780 2.00043 1.94781 1.87738 1.91292 1.85939 1.93212 1.94136 1.93811 1.95488 1.89255 1.89861 1.92171 1.91529 1.87901 1.94582 1.90398 1.90948 1.91082 1.91685 1.87549 1.94580 1.89075 1.91650 1.90533 1.92806 1.87563 1.93591 1.92202 1.89156 1.92981 1.90497 1.87816 1.93099 1.91111 1.92123 1.90960 1.92400 1.86574 1.90455 1.98074 1.87756 1.92531 1.88894 1.88400 2.64552 -1.53592 0.56238 -1.47359 0.68110 2.76404 2.52677 -1.60172 0.48122 1.14572 -0.97844 -3.01725 -0.94386 -3.06802 1.17635 -3.10745 1.05158 -0.98723 -1.10735 3.06342 1.01633 0.96077 -1.15165 3.08445 3.12621 1.01380 -1.03329 -0.76596 -2.95321 1.27237 -2.80699 1.28895 -0.76865 1.31602 -0.87123 -2.92883 0.95819 -1.13867 3.10089 3.06553 0.96867 -1.07495 -1.15240 3.03392 0.99030 -0.98833 -3.13036 1.10260 1.12009 -1.02194 -3.07217 -3.10774 1.03342 -1.01680 -0.97034 1.13578 -3.10115 1.11792 -3.05916 -1.01290 -3.10641 -1.00029 1.04596 0.98672 -1.12029 3.11591 3.12424 1.01722 -1.02976 -1.09618 3.07999 1.03301 0.00008 -0.00006 -0.00010 0.00000 0.00003 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00009 -0.00002 0.00007 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00046 -0.00008 -0.00006 -0.00008 -0.00024 -0.00001 -0.00011 0.00002 -0.00001 -0.00001 0.00009 -0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00020 0.00034 0.00009 0.00013 -0.00016 -0.00006 -0.00005 0.00008 0.00014 0.00003 0.00015 -0.00003 0.00005 -0.00005 -0.00006 -0.00006 0.00006 0.00013 0.00001 -0.00009 -0.00024 0.00013 -0.00001 0.00008 -0.00003 0.00003 -0.00001 -0.00006 0.00003 -0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00001 0.00018 0.00010 -0.00014 0.00014 -0.00009 -0.00022 0.00112 0.00109 0.00106 0.00062 0.00101 0.00071 0.00001 0.00040 0.00009 0.00015 0.00013 0.00019 0.00026 0.00025 0.00031 0.00007 0.00006 0.00012 -0.00015 -0.00017 -0.00041 -0.00033 -0.00035 -0.00059 -0.00007 -0.00009 -0.00033 -0.00141 -0.00176 -0.00153 -0.00127 -0.00162 -0.00139 -0.00149 -0.00185 -0.00161 -0.00008 -0.00016 -0.00012 -0.00006 -0.00013 -0.00009 -0.00020 -0.00027 -0.00023 0.00016 0.00018 0.00021 0.00031 0.00032 0.00036 0.00028 0.00029 0.00032 -0.00002 -0.00009 -0.00008 0.00009 0.00002 0.00003 0.00003 -0.00004 -0.00003 0.00002 0.00008 0.00008 -0.00002 0.00004 0.00004 -0.00005 0.00001 0.00001 0.00011 0.00001 -0.00050 -0.00006 0.00002 0.00021 -0.00024 -0.00021 -0.00002 -0.00001 0.00005 -0.00009 0.00001 0.00004 0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00016 0.00038 0.00032 0.00061 0.00052 0.00030 0.00002 -0.00014 0.00005 0.00001 -0.00024 -0.00008 0.00003 -0.00005 0.00002 0.00003 0.00005 -0.00008 -0.00003 -0.00013 0.00007 0.00024 -0.00007 -0.00005 -0.00001 -0.00009 0.00000 0.00008 0.00006 0.00000 -0.00011 0.00002 0.00006 0.00003 0.00000 0.00003 -0.00002 0.00003 0.00006 -0.00008 -0.00002 0.00010 -0.00001 0.00068 -0.00052 -0.00028 0.00005 0.00115 0.00141 0.00105 0.00039 -0.00022 0.00030 -0.00130 -0.00192 -0.00140 0.00013 0.00014 0.00009 -0.00011 -0.00010 -0.00015 0.00015 0.00016 0.00011 -0.00025 -0.00026 -0.00009 0.00017 0.00016 0.00033 0.00005 0.00004 0.00021 -0.00137 -0.00106 -0.00066 -0.00165 -0.00135 -0.00094 -0.00156 -0.00125 -0.00085 -0.00008 -0.00004 -0.00007 -0.00008 -0.00004 -0.00007 0.00001 0.00005 0.00003 -0.00012 -0.00012 -0.00007 -0.00017 -0.00017 -0.00012 -0.00007 -0.00007 -0.00002 0.00004 0.00011 0.00010 0.00000 0.00008 0.00006 0.00012 0.00020 0.00018 0.00005 0.00002 0.00006 -0.00005 -0.00008 -0.00005 0.00001 -0.00003 0.00001 0.00032 -0.00045 -0.00058 -0.00012 -0.00006 -0.00003 -0.00025 -0.00032 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00013 0.00058 0.00066 0.00070 0.00064 0.00014 -0.00004 -0.00019 0.00013 0.00016 -0.00021 0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00010 -0.00012 -0.00002 0.00000 0.00006 -0.00006 0.00007 -0.00012 0.00002 0.00008 0.00001 0.00003 -0.00016 0.00006 0.00006 0.00003 -0.00002 0.00000 -0.00003 0.00007 0.00002 -0.00003 -0.00003 0.00028 0.00009 0.00054 -0.00038 -0.00037 -0.00017 0.00227 0.00250 0.00211 0.00102 0.00079 0.00100 -0.00130 -0.00152 -0.00131 0.00028 0.00027 0.00028 0.00016 0.00015 0.00016 0.00022 0.00021 0.00023 -0.00040 -0.00043 -0.00050 -0.00017 -0.00020 -0.00026 -0.00002 -0.00005 -0.00012 -0.00278 -0.00282 -0.00218 -0.00292 -0.00297 -0.00233 -0.00306 -0.00310 -0.00246 -0.00016 -0.00020 -0.00018 -0.00014 -0.00018 -0.00016 -0.00019 -0.00022 -0.00021 0.00004 0.00005 0.00014 0.00014 0.00016 0.00024 0.00020 0.00022 0.00030 0.00002 0.00003 0.00002 0.00009 0.00010 0.00009 0.00015 0.00016 0.00015 0.00007 0.00010 0.00013 -0.00007 -0.00005 -0.00001 -0.00004 -0.00002 0.00002 2.78707 1.90810 2.80934 1.93618 1.93351 2.91512 2.93807 2.94780 2.92390 2.09162 2.09921 2.92088 2.09954 2.09577 2.92337 2.09128 2.09310 2.92289 2.09304 2.09220 2.09958 2.09263 2.09939 2.08930 1.78716 1.99846 2.00113 1.94845 1.87753 1.91289 1.85920 1.93225 1.94151 1.93790 1.95495 1.89255 1.89861 1.92169 1.91526 1.87900 1.94580 1.90409 1.90936 1.91080 1.91685 1.87555 1.94574 1.89082 1.91638 1.90535 1.92814 1.87564 1.93594 1.92186 1.89162 1.92987 1.90500 1.87813 1.93099 1.91108 1.92129 1.90962 1.92396 1.86571 1.90483 1.98082 1.87810 1.92494 1.88858 1.88383 2.64779 -1.53342 0.56449 -1.47258 0.68189 2.76504 2.52547 -1.60324 0.47991 1.14600 -0.97817 -3.01697 -0.94371 -3.06787 1.17651 -3.10723 1.05179 -0.98701 -1.10775 3.06299 1.01583 0.96060 -1.15184 3.08419 3.12620 1.01375 -1.03340 -0.76874 -2.95603 1.27019 -2.80991 1.28598 -0.77098 1.31296 -0.87433 -2.93129 0.95803 -1.13887 3.10071 3.06539 0.96849 -1.07511 -1.15259 3.03370 0.99009 -0.98829 -3.13031 1.10274 1.12023 -1.02179 -3.07192 -3.10753 1.03364 -1.01650 -0.97032 1.13580 -3.10113 1.11800 -3.05906 -1.01281 -3.10626 -1.00013 1.04612 0.98680 -1.12020 3.11605 3.12417 1.01717 -1.02977 -1.09622 3.07997 1.03303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000020 0.006291 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.844029e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 3 22 9 23 24 4 5 9 6 10 11 7 12 13 8 14 15 8 16 17 18 19 20 21 1.4747 1.01 1.4869 1.0246 1.0232 1.5426 1.5549 1.5601 1.5473 1.1068 1.1108 1.5457 1.111 1.109 1.547 1.1066 1.1076 1.5467 1.1076 1.1071 1.1111 1.1074 1.1109 1.1055 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 9 9 23 1 1 1 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 2 2 2 3 3 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 23 24 24 4 5 9 5 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 3 20 21 20 21 21 102.3632 114.4657 114.6161 111.6014 107.5662 109.6025 106.535 110.7021 111.2316 111.0456 112.0064 108.4352 108.7822 110.1061 109.738 107.6593 111.4875 109.0901 109.405 109.4822 109.8275 107.4574 111.4859 108.332 109.8075 109.1672 110.4698 107.4657 110.9193 110.1239 108.3782 110.5702 109.1466 107.6105 110.6375 109.4988 110.0783 109.4119 110.2368 106.8988 109.1229 113.4878 107.5764 110.3124 108.2285 107.9452 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 22 22 22 23 23 23 24 24 24 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 9 3 20 21 3 20 21 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 2 20 21 2 20 21 2 20 21 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 151.5771 -88.0016 32.2221 -84.4307 39.0241 158.3678 144.7731 -91.772 27.5716 65.6449 -56.0605 -172.8756 -54.0795 -175.7848 67.4 -178.0437 60.2509 -56.5643 -63.4466 175.5209 58.2315 55.048 -65.9844 176.7262 179.1188 58.0864 -59.203 -43.8863 -169.2066 72.9017 -160.8285 73.8512 -44.0405 75.4024 -49.9179 -167.8096 54.9003 -65.241 177.6682 175.6419 55.5006 -61.5902 -66.0278 173.8309 56.7401 -56.6272 -179.3565 63.1744 64.1762 -58.553 -176.0221 -178.0602 59.2106 -58.2585 -55.5963 65.0752 -177.6829 64.0519 -175.2767 -58.0347 -177.9841 -57.3127 59.9293 56.5351 -64.1881 178.5287 179.0055 58.2824 -59.0009 -62.8066 176.4703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.818119 0.000000 1.430766 2.426381 0.000000 2.400649 3.782489 1.536455 0.000000 2.417420 2.888537 1.537361 2.531149 0.000000 2.974164 4.971645 2.546561 1.529790 2.954117 0.000000 2.985816 4.331655 2.546252 2.954123 1.529387 2.523434 0.000000 3.556681 5.201431 2.971594 2.527334 2.526503 1.525212 1.525273 0.000000 2.391983 1.438089 1.529699 2.518210 2.523427 3.890320 3.893041 4.365841 0.000000 2.612040 4.100116 2.172847 1.097119 3.481760 2.142957 3.933744 3.460124 2.787497 0.000000 3.351152 4.059427 2.171260 1.097358 2.841332 2.152204 3.388859 2.822513 2.718503 1.767384 0.000000 3.364276 3.178095 2.171834 2.839523 1.097672 3.385586 2.151616 2.818902 2.724801 3.849578 2.711612 0.000000 2.652841 2.602993 2.188894 3.490507 1.096659 3.933994 2.127261 3.449580 2.817751 4.326148 3.858658 1.767307 0.000000 2.714757 5.196805 2.850409 2.162539 3.385061 1.096849 2.821382 2.155510 4.257180 2.434435 3.057220 4.074496 4.182135 0.000000 3.966630 5.877054 3.487296 2.158909 3.938620 1.095961 3.467498 2.155876 4.670376 2.484328 2.438022 4.189841 4.966210 1.759943 0.000000 3.981833 4.942869 3.487589 3.939243 2.158867 3.467176 1.095951 2.155399 4.675220 4.966783 4.194518 2.438911 2.461094 3.818059 4.288326 0.000000 2.726720 4.547031 2.848690 3.383267 2.162366 2.820873 1.096813 2.155735 4.258369 4.179030 4.075630 3.057237 2.421705 2.677194 3.818293 1.760168 0.000000 4.293887 5.457703 3.388101 2.819307 2.817583 2.154503 2.154481 1.096990 4.552972 3.811233 2.672378 2.667147 3.799181 3.057030 2.449619 2.449388 3.057204 0.000000 4.307143 6.191192 3.960511 3.472490 3.471781 2.156930 2.156924 1.095780 5.410015 4.278549 3.817035 3.813646 4.264896 2.450927 2.499971 2.498833 2.451694 1.761900 0.000000 3.350973 2.079600 2.172245 2.764258 2.801670 4.170315 4.195133 4.516393 1.095762 3.151168 2.508030 2.553054 3.225516 4.771533 4.807359 4.845037 4.793291 4.434955 5.607796 0.000000 2.636461 2.070588 2.170608 2.760710 3.479433 4.206374 4.707112 4.996020 1.096189 2.579197 3.042185 3.750847 3.803692 4.451661 4.864492 5.590926 4.953639 5.244198 6.000104 1.770611 0.000000 0.971821 2.528718 1.966314 3.244748 2.496128 3.781587 3.162679 4.082663 2.633456 3.544462 4.096113 3.489638 2.304454 3.513663 4.825977 3.998692 2.788633 4.811882 4.796849 3.627720 3.019316 0.000000 3.748252 1.019339 3.321305 4.532908 3.810193 5.836197 5.295371 6.113377 2.023559 4.742356 4.668810 3.918242 3.518603 6.107912 6.674480 5.859298 5.558980 6.276541 7.133180 2.347751 2.364789 3.477379 0.000000 2.514138 1.018805 2.678885 4.079633 3.278099 5.147438 4.539061 5.473748 2.031296 4.261705 4.584259 3.835278 2.872379 5.156071 6.102155 5.218327 4.507544 5.909837 6.378764 2.932538 2.337810 2.029028 1.625911 0.000000 2.9133401 1.1807641 1.0479191 -9.87301 -9.87223 -9.87194 -9.87136 -0.94277 -0.81734 -0.74108 -0.67193 -0.66293 -0.59080 -0.54307 -0.52428 -0.49225 -0.45875 -0.42967 -0.40861 -0.40496 -0.38336 -0.38086 -0.34472 -0.34095 -0.32920 -0.32484 -0.31631 -0.29504 -0.27546 -0.26307 -0.25586 -0.24301 -0.21375 -0.17806 0.03644 0.08876 0.10361 0.11061 0.11728 0.12366 0.13545 0.13784 0.14556 0.16151 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0.00006 0.00053 0.01072 0.00287 -0.01247 -0.01798 -0.01092 -0.03430 -0.01381 0.02434 -0.01999 -0.12780 0.00018 0.10923 0.02072 -0.00997 0.00552 0.07788 0.12052 -0.00162 0.04026 0.00120 0.01626 0.04056 -0.00055 -0.01539 0.01748 0.09165 0.01606 -0.73677 -0.12180 0.62625 0.09695 0.12713 0.47828 -0.65917 -0.81997 -0.27170 0.58260 0.04194 -0.01732 0.20042 -0.56499 0.70480 0.47948 0.56950 0.34268 0.18333 0.05054 -0.54005 0.35258 0.44252 -0.11361 -0.09864 -0.04488 -0.15768 0.00120 0.21069 -0.29845 0.14172 -0.17947 -0.31021 -0.10261 0.01564 -0.19698 -0.24404 0.04758 0.36749 -0.13633 0.16542 -0.21279 0.00249 0.06311 1.06807 -1.39515 0.05071 -0.01135 -0.75493 -0.01374 0.23839 0.52253 -0.25611 -0.06566 1.01141 -0.44290 -0.77579 1.16771 -0.24052 -0.76019 0.48240 -0.18393 -0.08787 0.46141 -0.19937 0.18757 -0.21714 0.33752 0.09897 -0.04021 -0.01427 0.22712 -0.22281 -0.36302 -0.00598 -0.01514 -0.00767 -0.01027 -0.03810 0.04079 0.00849 0.00967 -0.07251 0.01472 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85949 0.93799 0.92497 1.26709 1.17472 1.02856 0.47520 0.38150 0.28435 1.15935 0.83102 0.84166 0.77778 0.96490 1.15906 0.95408 0.21774 0.48070 0.15494 1.17442 0.81395 0.74621 0.44028 0.90820 0.91305 0.70920 -0.02243 -0.00049 -0.10522 1.17424 0.81414 0.72359 0.63579 0.87447 0.89944 0.91222 0.07986 0.17423 0.21860 1.17424 0.81417 0.72321 0.62345 0.88913 0.88117 0.91524 0.06877 0.13632 0.29277 1.17424 0.81423 0.72350 0.61363 0.87177 0.88408 0.92464 0.09312 0.10653 0.20133 1.17425 0.81422 0.72299 0.60860 0.86425 0.89960 0.91506 0.05067 0.15304 0.18997 1.17426 0.81425 0.72544 0.59789 0.90102 0.86717 0.90914 0.16178 0.05713 0.19095 1.17426 0.81415 0.73209 0.63050 0.86343 0.87102 0.93084 0.11583 0.16200 0.24899 0.51701 0.26531 0.51721 0.28210 0.51788 0.27810 0.51665 0.24788 0.51624 0.25763 0.52026 0.28677 0.51989 0.28341 0.51759 0.27548 0.51938 0.29066 0.52061 0.27339 0.52052 0.26106 0.52193 0.25837 0.49966 0.17224 0.50978 0.21990 0.51256 0.24906 1.3761 -0.0022 0.5878 1.4964 -50.0556 -59.1894 -56.0383 1.6644 -1.7373 3.8113 5.0389 -4.0950 -0.9438 1.6644 -1.7373 3.8113 34.5685 4.8669 -1.7765 -6.3521 6.7137 -5.8027 5.9497 -5.5868 -1.8684 4.9581 -929.8246 -399.3607 -206.8121 8.9931 1.3902 7.2703 -5.9891 -6.3615 5.1485 -262.9370 -198.0856 -105.5206 7.2290 -5.2457 -7.4700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682345 0.000000 1.474684 2.482882 0.000000 2.434657 3.827256 1.542629 0.000000 2.476070 3.137029 1.554888 2.548185 0.000000 2.993821 5.026280 2.561734 1.547262 2.977455 0.000000 3.009076 4.513321 2.562699 2.980360 1.545665 2.544060 0.000000 3.598730 5.374298 2.999409 2.557449 2.547303 1.546974 1.546746 0.000000 2.432703 1.486942 1.560074 2.560585 2.567826 3.945147 3.945319 4.436496 0.000000 2.625961 4.001102 2.164422 1.106848 3.497050 2.190107 3.969450 3.515392 2.782399 0.000000 3.393768 4.189937 2.171894 1.110834 2.836930 2.188352 3.413923 2.852638 2.759131 1.790260 0.000000 3.429739 3.558187 2.186793 2.832089 1.111031 3.388228 2.183791 2.821257 2.783700 3.839695 2.668791 0.000000 2.709461 2.808756 2.189403 3.504983 1.109032 3.980343 2.186756 3.508561 2.796931 4.328455 3.842862 1.789870 0.000000 2.674464 5.121659 2.829874 2.166977 3.379509 1.106648 2.809470 2.177603 4.267113 2.475146 3.088008 4.061394 4.200798 0.000000 3.988192 5.945878 3.516129 2.186859 3.981695 1.107633 3.510289 2.195093 4.742129 2.537686 2.502735 4.212608 5.028754 1.785303 0.000000 4.007466 5.199694 3.523544 3.994244 2.189482 3.511296 1.107587 2.196138 4.751515 5.027434 4.256697 2.513865 2.522414 3.819661 4.362698 0.000000 2.669373 4.583535 2.810323 3.356340 2.166551 2.798823 1.107146 2.177506 4.247161 4.154551 4.061107 3.086777 2.489184 2.609305 3.815506 1.787321 0.000000 4.339392 5.691392 3.405764 2.841090 2.820563 2.185170 2.183846 1.111053 4.616555 3.857521 2.686486 2.639309 3.831585 3.094416 2.512709 2.518854 3.094237 0.000000 4.363356 6.359698 4.005865 3.516578 3.510266 2.189887 2.191718 1.107370 5.494357 4.354676 3.859602 3.830835 4.352804 2.503911 2.536503 2.534275 2.513487 1.782129 0.000000 3.401865 2.182163 2.207083 2.931130 2.741321 4.322206 4.198488 4.611938 1.110913 3.320550 2.694378 2.495588 3.028786 4.873966 5.019372 4.848619 4.743872 4.525662 5.714351 0.000000 2.763451 2.103819 2.176023 2.659591 3.501442 4.146080 4.723939 4.965612 1.105545 2.429395 2.882155 3.722554 3.838515 4.405314 4.779334 5.632107 4.947289 5.167827 5.993268 1.792532 0.000000 1.009961 1.975723 1.957674 3.215387 2.813101 3.962596 3.625287 4.448496 2.295968 3.343463 4.040847 3.723416 2.676315 3.682881 4.959139 4.495581 3.283954 5.115589 5.244375 3.325913 2.694533 0.000000 3.265064 1.024646 2.939986 4.385517 3.075296 5.474669 4.487302 5.543505 2.126707 4.756982 4.645302 3.387808 2.461330 5.632289 6.444367 4.974608 4.629644 5.789504 6.513178 2.443982 2.974678 2.562939 0.000000 3.397050 1.023205 3.339887 4.528474 4.145277 5.816194 5.512455 6.306119 2.127304 4.494930 4.863645 4.512440 3.821785 5.868420 6.672040 6.221095 5.537838 6.615459 7.295006 2.740855 2.299341 2.616671 1.693752 0.000000 2.9233847 1.1321892 1.0105350 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3498 LenP2D= 12673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.81D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.887281993063 -404.948708593858 -0.061426600795 -405.155359414373 -0.206650820515 -405.157649257861 -0.002289843488 -405.160626842853 -0.002977584991 -405.160696328386 -0.000069485533 -405.160704179202 -0.000007850816 -405.160724574098 -0.000020394896 -405.160724639737 -0.000000065640 -405.160724720813 -0.000000081075 -405.160724735672 -0.000000014859 -405.160724736440 -0.000000000768 -405.160724736460 -0.000000000020 -405.160724736456 0.000000000004 -405.160724736 14 4.037140471225e+02 -1.966441551916e+03 6.466293837645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27429566. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.41417537e-01 -8.73258944e-04 2.31276672e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008534802 0.019062059 -0.027976843 0.024480979 -0.019870319 -0.002672135 -0.001984556 -0.000476405 0.029541718 -0.002370403 0.002204970 -0.007115575 -0.006357289 -0.005968500 -0.000102784 -0.003009008 0.001725393 -0.001090471 -0.002914077 0.000084179 0.000643654 -0.005243932 -0.001192109 -0.001588759 -0.007884958 0.011446998 0.008397303 0.005854725 0.004953695 -0.001487898 0.002813715 -0.001755367 0.006735992 0.001910526 -0.000183736 0.006433111 0.010062319 -0.001036618 0.001196801 0.001358024 0.000353968 -0.006378249 -0.004403267 0.006050681 0.002455360 -0.001442735 -0.007507885 0.001599971 0.000157178 0.000787583 -0.007344377 -0.000797265 -0.000824088 0.008663604 -0.007777780 -0.001187367 -0.001688063 -0.001986038 -0.001530173 0.006025067 -0.006610968 0.016939074 -0.000738256 0.005253911 -0.013972314 -0.008552767 0.008543442 -0.006735039 0.006395356 0.000882260 -0.001368681 -0.011351759 0.029541718 0.008448930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -405.180835298594 -405.180846609952 -0.000011311359 -405.180846423000 0.000000186952 -405.180846769247 -0.000000346247 -405.180846773725 -0.000000004478 -405.180846774827 -0.000000001102 -405.180846774883 -0.000000000056 -405.180846774893 -0.000000000010 -405.180846775 8 4.030537148123e+02 -1.952272732058e+03 6.400960713531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27427785. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O 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 -18.719647 -13.995461 -9.935983 -9.923725 -9.880116 -9.878361 -9.875942 -9.874130 -9.873320 -0.897703 -0.807585 -0.730285 -0.662867 -0.654931 -0.594427 -0.536659 -0.510516 -0.474340 -0.461122 -0.418757 -0.408942 -0.402255 -0.381004 -0.373339 -0.360426 -0.331898 -0.319345 -0.311848 -0.306885 -0.286026 -0.271880 -0.256519 -0.252684 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C H H H H H H H H H H H H H H H -0.466158 -0.541228 0.422826 -0.506585 -0.518477 -0.407059 -0.392648 -0.399028 -0.543102 0.217683 0.200687 0.204021 0.235466 0.226128 0.192961 0.196701 0.206932 0.189966 0.205995 0.218416 0.219697 0.328108 0.270321 0.238378 0.00000 -9.87836 -9.87594 -9.87413 -9.87332 -0.89770 -0.80758 -0.73028 -0.66287 -0.65493 -0.59443 -0.53666 -0.51052 -0.47434 -0.46112 -0.41876 -0.40894 -0.40225 -0.38100 -0.37334 -0.36043 -0.33190 -0.31935 -0.31185 -0.30688 -0.28603 -0.27188 -0.25652 -0.25268 -0.23933 -0.20724 -0.18578 0.04481 0.09420 0.09601 0.10476 0.11433 0.12615 0.12792 0.14001 0.14515 0.15154 0.16122 0.16499 0.18184 0.19178 0.19337 0.20384 0.21232 0.21511 0.21913 0.22793 0.22992 0.24610 0.25636 0.26951 0.29295 0.30429 0.31918 0.32182 0.34377 0.36090 0.37087 0.38194 0.39333 0.39735 0.42014 0.45417 0.47184 0.47829 0.48298 0.50457 0.51934 0.52709 0.55416 0.57767 0.62958 0.65887 0.73203 0.74417 0.76842 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6PX 6PY 6PZ 10 H 1S 2S 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85943 0.94047 0.94049 1.12718 1.30774 1.00028 0.35750 0.51635 0.31252 1.15929 0.83124 0.82519 0.77667 0.97586 0.94674 1.15666 0.27761 0.18131 0.50569 1.17451 0.81396 0.74241 0.46104 0.88819 0.89272 0.71251 -0.05386 0.01712 -0.06725 1.17429 0.81416 0.72356 0.64152 0.87010 0.88870 0.90363 0.08784 0.17114 0.20194 1.17431 0.81416 0.72350 0.62876 0.88112 0.87633 0.89780 0.12455 0.13821 0.22040 1.17429 0.81425 0.72272 0.63029 0.86199 0.87519 0.91930 0.09547 0.10804 0.19362 1.17429 0.81425 0.72271 0.62988 0.84810 0.88923 0.91848 0.05366 0.14384 0.18601 1.17431 0.81428 0.72405 0.61858 0.89287 0.85735 0.89951 0.16073 0.06362 0.18252 1.17436 0.81418 0.72881 0.66537 0.83732 0.89198 0.89207 0.10319 0.19227 0.22671 0.51334 0.27766 0.51292 0.30281 0.51318 0.30425 0.51508 0.29130 0.51127 0.26273 0.51546 0.29906 0.51529 0.29919 0.51040 0.26936 0.51384 0.30552 0.51551 0.28365 0.51456 0.27615 0.51443 0.25222 0.46429 0.17298 0.50004 0.21251 0.49975 0.20362 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.494308 -0.636253 0.418660 -0.476886 -0.479160 -0.395157 -0.380453 -0.387810 -0.526258 0.209001 0.184275 0.182576 0.193620 0.225995 0.185473 0.185521 0.220245 0.180634 0.200835 0.209292 0.233353 0.362726 0.287449 0.296630 0.00000 1.01125933e+00 -2.07992552e-01 8.83743161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5704 -0.5287 2.2463 3.4543 -46.5657 -55.7254 -60.6127 -0.8937 0.6333 0.8650 7.7356 -1.4241 -6.3115 -0.8937 0.6333 0.8650 46.6244 0.0575 7.8057 7.3802 -1.0778 -3.2704 0.4387 -2.1130 1.1031 -1.0071 -946.8836 -395.2061 -223.9433 -17.4275 13.2613 -19.2847 -1.1145 20.7654 4.4546 -235.1986 -225.6197 -108.9228 -4.1511 7.3280 -5.8677 0 -405.1808468 6.205E-9 4.645E-5 5.7512187,-1.0588015,-4.6924171,-0.6644222,0.4708516,0.6431277 C01 [X(C7H15N1O1)] 1.0112593 -0.2079926 0.8837432 @ 0.000107514 -0.000026720 -0.000045003 -0.000035971 0.000070829 0.000170293 -0.000078068 0.000032679 0.000069385 -0.000046093 0.000006488 0.000014857 0.000031053 0.000035134 0.000023950 -0.000004388 -0.000013272 -0.000002448 0.000021001 -0.000002667 0.000008132 0.000010387 -0.000020918 0.000011594 0.000091899 -0.000139243 -0.000163407 -0.000018402 -0.000008398 -0.000016798 -0.000004727 0.000010478 0.000005717 0.000012316 0.000007693 0.000006144 0.000027006 0.000004800 0.000005922 -0.000014486 -0.000022661 -0.000009397 0.000001226 -0.000018877 -0.000002580 0.000029238 -0.000018071 0.000021830 0.000003115 -0.000023588 0.000015651 0.000005419 -0.000008248 0.000008165 0.000002434 -0.000030523 0.000016664 -0.000022100 0.000030547 -0.000008371 -0.000053502 0.000083398 0.000001710 -0.000069441 0.000010863 -0.000040807 -0.000021499 0.000010663 -0.000017547 0.000026069 0.000029614 -0.000073655 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000077614 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17128.inp" -scrdir="/scratch/" chk=000077614-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 000077614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000582 0.000145 0.035966 0.010926 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.560599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.9421128355 120 276 120 36 36 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 24 24 24 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 0 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682345 0.000000 1.474684 2.482882 0.000000 2.434656 3.827255 1.542628 0.000000 2.476070 3.137029 1.554889 2.548186 0.000000 2.993821 5.026280 2.561734 1.547262 2.977455 0.000000 3.009076 4.513320 2.562700 2.980360 1.545665 2.544059 0.000000 3.598730 5.374297 2.999409 2.557449 2.547303 1.546974 1.546746 0.000000 2.432703 1.486942 1.560074 2.560584 2.567825 3.945146 3.945319 4.436495 0.000000 2.625961 4.001101 2.164422 1.106849 3.497051 2.190108 3.969450 3.515392 2.782398 0.000000 3.393768 4.189938 2.171894 1.110835 2.836930 2.188352 3.413923 2.852638 2.759131 1.790261 0.000000 3.429738 3.558187 2.186792 2.832088 1.111030 3.388228 2.183791 2.821256 2.783700 3.839695 2.668791 0.000000 2.709461 2.808756 2.189404 3.504983 1.109032 3.980343 2.186756 3.508561 2.796932 4.328456 3.842863 1.789870 0.000000 2.674464 5.121658 2.829874 2.166976 3.379510 1.106647 2.809470 2.177603 4.267112 2.475145 3.088008 4.061393 4.200798 0.000000 3.988192 5.945877 3.516129 2.186859 3.981695 1.107634 3.510289 2.195093 4.742128 2.537686 2.502735 4.212608 5.028754 1.785303 0.000000 4.007466 5.199694 3.523544 3.994244 2.189482 3.511296 1.107587 2.196137 4.751514 5.027434 4.256697 2.513865 2.522413 3.819661 4.362697 0.000000 2.669373 4.583535 2.810324 3.356339 2.166552 2.798822 1.107146 2.177506 4.247161 4.154552 4.061108 3.086777 2.489184 2.609305 3.815506 1.787321 0.000000 4.339392 5.691391 3.405764 2.841091 2.820564 2.185170 2.183846 1.111052 4.616554 3.857521 2.686486 2.639309 3.831585 3.094416 2.512709 2.518854 3.094237 0.000000 4.363356 6.359698 4.005865 3.516578 3.510266 2.189886 2.191718 1.107370 5.494357 4.354677 3.859602 3.830835 4.352804 2.503911 2.536503 2.534275 2.513487 1.782129 0.000000 3.401865 2.182163 2.207082 2.931130 2.741320 4.322206 4.198487 4.611937 1.110913 3.320550 2.694378 2.495587 3.028786 4.873966 5.019372 4.848618 4.743872 4.525662 5.714350 0.000000 2.763450 2.103819 2.176023 2.659591 3.501442 4.146080 4.723939 4.965612 1.105545 2.429395 2.882155 3.722554 3.838515 4.405314 4.779334 5.632107 4.947289 5.167827 5.993268 1.792532 0.000000 1.009962 1.975723 1.957675 3.215387 2.813101 3.962596 3.625286 4.448496 2.295968 3.343464 4.040848 3.723415 2.676315 3.682881 4.959139 4.495581 3.283954 5.115589 5.244375 3.325913 2.694533 0.000000 3.265065 1.024647 2.939986 4.385517 3.075296 5.474670 4.487302 5.543505 2.126708 4.756982 4.645303 3.387809 2.461331 5.632289 6.444368 4.974609 4.629645 5.789505 6.513178 2.443982 2.974678 2.562939 0.000000 3.397051 1.023205 3.339887 4.528474 4.145277 5.816194 5.512455 6.306119 2.127305 4.494930 4.863646 4.512440 3.821785 5.868421 6.672040 6.221095 5.537838 6.615460 7.295006 2.740855 2.299341 2.616671 1.693751 0.000000 C7H15NO 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 0 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.9233847 1.1321895 1.0105351 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= 3570 NPrTT= 17625 LenC2= 3498 LenP2D= 12673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.81D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.929586118598 -404.979154784742 -0.049568666144 -405.172453454798 -0.193298670056 -405.176809174313 -0.004355719516 -405.180517251765 -0.003708077451 -405.180612493379 -0.000095241614 -405.180621353648 -0.000008860269 -405.180845191079 -0.000223837431 -405.180845400804 -0.000000209725 -405.180845512140 -0.000000111336 -405.180845562347 -0.000000050207 -405.180845563402 -0.000000001056 -405.180845563513 -0.000000000111 -405.180845563518 -0.000000000005 -405.180845563519 -0.000000000001 -405.180845564 15 4.030537409763e+02 -1.952272741613e+03 6.400960422382e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27427989. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 7260 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27432023. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.03D-15 1.33D-09 XBig12= 7.19D+01 2.00D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 5.51D+00 4.09D-01. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 7.03D-03 8.22D-03. 72 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 8.23D-07 8.57D-05. 29 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 4.29D-11 6.94D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 2.04D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 320 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.476 0.645 79.670 -0.186 0.515 73.813 132.341 1.965 123.138 1.636 -0.513 131.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT699.400S 2017-06-17T23:57:20.000+02:00 -18.71966 -13.99546 -9.93599 -9.92372 -9.88012 -9.87835 -9.87594 -9.87413 -9.87332 -0.89771 -0.80758 -0.73028 -0.66287 -0.65493 -0.59443 -0.53666 -0.51052 -0.47434 -0.46112 -0.41875 -0.40894 -0.40226 -0.38101 -0.37334 -0.36042 -0.33190 -0.31934 -0.31185 -0.30688 -0.28603 -0.27188 -0.25652 -0.25269 -0.23933 -0.20724 -0.18579 0.04482 0.09420 0.09601 0.10476 0.11433 0.12615 0.12792 0.14001 0.14516 0.15154 0.16122 0.16499 0.18185 0.19178 0.19337 0.20384 0.21232 0.21511 0.21912 0.22794 0.22992 0.24611 0.25636 0.26951 0.29296 0.30429 0.31918 0.32182 0.34377 0.36090 0.37089 0.38194 0.39334 0.39736 0.42016 0.45417 0.47185 0.47829 0.48299 0.50457 0.51935 0.52709 0.55416 0.57769 0.62958 0.65887 0.73206 0.74415 0.76842 0.83352 0.85670 0.86051 0.92751 0.93978 0.94322 0.95913 0.98096 0.99838 1.03173 1.05746 1.08094 1.08877 1.12865 1.14033 1.15905 1.18838 1.19165 1.19598 1.20877 1.24375 1.33282 1.40666 1.40933 1.49491 1.79025 22.46143 22.58336 22.62214 22.63976 22.67817 22.68788 22.70502 31.45418 41.59580 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.494272 -0.636268 0.418461 -0.476552 -0.479362 -0.395105 -0.380202 -0.388015 -0.526119 0.208955 0.184198 0.182622 0.193656 0.225973 0.185453 0.185476 0.220197 0.180672 0.200874 0.209250 0.233328 0.362720 0.287437 0.296623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.131552 -0.052208 0.418461 -0.083399 -0.103084 0.016321 0.025471 -0.006469 -0.083541 0.00000 9.50164842e-01 2.45786636e-01 -9.40066450e-01 9.54758501e+01 6.45026455e-01 7.96695699e+01 -1.86467156e-01 5.15121090e-01 7.38127785e+01 -38.0322 -17.5253 -4.5081 0.0002 0.0004 0.0005 95.3192 124.8966 188.5513 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 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