Gaussian 09 GINC-KIMIK2107 CBGUSER 000143062 EM64L-G09RevD.01 17-Jul-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 161.057461 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.1,11.4/rA:23P4O1NNNCCCCCCHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s1s5;s3s4;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8417.inp" -scrdir="/scratch/" chk=000143062.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 2 6 7 8 6 9 10 7 9 11 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.5018 1.7752 1.7753 1.7752 1.4614 1.4752 1.4752 1.4611 1.4752 1.4751 1.4613 1.4753 1.4753 1.0949 1.095 1.0949 1.095 1.0949 1.0948 1.0982 1.0979 1.0978 1.0982 1.0981 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 6 6 7 6 6 9 7 7 9 8 8 10 1 1 1 3 3 12 1 1 1 4 4 14 1 1 1 5 5 16 3 3 3 4 4 18 3 3 3 5 5 20 4 4 4 5 5 22 1 1 1 1 1 1 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 9 10 10 9 11 11 10 11 11 3 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 112.6087 112.5846 112.5667 106.1824 106.1848 106.1849 111.5832 111.5832 109.7622 111.5892 111.6015 109.7778 111.5776 111.6042 109.7668 104.0576 111.7188 111.7168 111.0116 111.0107 107.3827 104.0519 111.7051 111.7078 111.0205 111.0223 107.3904 104.0532 111.7174 111.7114 111.0151 111.0112 107.3896 113.2251 108.8207 110.4588 108.8211 110.458 104.6769 113.2307 110.4545 108.8124 110.4578 108.8172 104.6883 113.2064 108.8281 110.461 108.8175 110.4505 104.7008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 3 12 13 3 12 13 3 12 13 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 1 12 13 1 12 13 4 18 19 4 18 19 5 20 21 5 20 21 1 14 15 1 14 15 3 18 19 3 18 19 5 22 23 5 22 23 1 16 17 1 16 17 3 20 21 3 20 21 4 22 23 4 22 23 -179.9929 60.1651 -60.153 56.3633 -63.4787 176.2032 -56.37 -176.212 63.47 179.9712 60.129 -60.1831 -56.37 -176.2122 63.4757 56.3632 -63.479 176.2088 -179.971 60.1862 -60.1359 56.3797 -63.4631 176.2148 -56.3518 -176.1946 63.4833 -61.5997 58.7199 178.0835 61.5973 -178.0831 -58.7195 69.5526 -169.3061 -54.9219 -54.6743 66.467 -179.1487 -69.5517 54.9233 169.3142 54.6752 179.1502 -66.459 61.615 -178.0803 -58.6937 -61.6201 58.6846 178.0712 -69.5685 169.2904 54.9064 54.6975 -66.4437 179.1724 69.5585 -169.3119 -54.8937 -54.7003 66.4293 -179.1526 -61.6136 58.7036 178.0784 61.6006 -178.0822 -58.7074 69.5626 -54.9105 -169.3059 -54.6906 -179.1637 66.4409 -69.5455 169.3189 54.9125 54.6923 -66.4434 179.1502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4375 LenP2D= 15530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.96D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01557 0.01557 0.01700 0.02076 0.02084 0.02087 0.04470 0.04722 0.04728 0.04933 0.04939 0.05820 0.05822 0.06002 0.06242 0.06646 0.06647 0.07202 0.07206 0.07251 0.07335 0.07457 0.07462 0.08553 0.09182 0.09188 0.09276 0.09279 0.09455 0.10073 0.10077 0.10079 0.10429 0.10433 0.10636 0.11843 0.15498 0.15504 0.18652 0.26481 0.26485 0.29791 0.29797 0.32379 0.33446 0.33465 0.33885 0.33889 0.33900 0.33918 0.33921 0.33925 0.34187 0.34244 0.34247 0.34249 0.34252 0.34253 0.34255 0.34260 0.34974 0.39090 0.73720 RFO step: Lambda=-1.10612066D-05. 1 2 3 0.00084948 0.00000180 0.00000000 0.00000447 0.00000403 0.00000403 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.06425 3.63980 3.64028 3.64075 2.81952 2.83428 2.83386 2.81884 2.83394 2.83398 2.81883 2.83244 2.83363 2.08686 2.08692 2.08689 2.08684 2.08693 2.08688 2.08546 2.08473 2.08469 2.08554 2.08550 2.08468 2.08372 2.08442 2.08346 1.71048 1.70915 1.70989 1.95604 1.95724 1.89682 1.95818 1.95636 1.89692 1.95779 1.95741 1.89696 1.93046 1.89742 1.89592 1.92456 1.92450 1.89011 1.92932 1.89666 1.89734 1.92460 1.92521 1.88986 1.92930 1.89686 1.89735 1.92378 1.92452 1.89123 1.98358 1.88211 1.90520 1.88226 1.90580 1.90341 1.98351 1.90538 1.88200 1.90508 1.88220 1.90425 1.98341 1.88223 1.90529 1.88224 1.90512 1.90411 -3.14067 1.02703 -1.02622 0.86594 -1.24955 2.98039 -0.86649 -2.98198 1.24795 -3.14068 1.02817 -1.02515 -0.86456 -2.97890 1.25097 0.86724 -1.24709 2.98277 3.14117 1.02773 -1.02734 0.86682 -1.24661 2.98150 -0.86612 -2.97955 1.24856 -1.06974 1.02959 3.11601 1.06926 -3.11459 -1.02817 1.20255 -2.99503 -0.92936 -0.97038 1.11522 -3.10230 -1.20093 0.93014 2.99684 0.97129 3.10237 -1.11411 1.06882 -3.11669 -1.03011 -1.07126 1.02642 3.11300 -1.20315 2.99452 0.92843 0.97022 -1.11530 3.10180 1.20371 -2.99391 -0.92728 -0.97073 1.11483 -3.10173 -1.07108 1.02630 3.11363 1.06954 -3.11627 -1.02894 1.20255 -0.92869 -2.99534 -0.97192 -3.10316 1.11337 -1.20307 2.99455 0.92802 0.97162 -1.11394 3.10271 -0.00106 0.00020 0.00020 0.00020 -0.00088 -0.00046 -0.00044 -0.00086 -0.00045 -0.00043 -0.00085 -0.00047 -0.00047 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00001 0.00007 0.00007 0.00001 0.00002 0.00007 0.00018 0.00018 0.00018 -0.00023 -0.00023 -0.00023 0.00007 0.00006 -0.00004 0.00007 0.00007 -0.00004 0.00006 0.00007 -0.00004 0.00004 -0.00009 -0.00009 0.00003 0.00003 0.00007 0.00003 -0.00009 -0.00008 0.00004 0.00004 0.00006 0.00004 -0.00009 -0.00009 0.00004 0.00004 0.00007 0.00004 -0.00002 0.00003 -0.00003 0.00002 -0.00005 0.00005 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00004 -0.00002 0.00002 -0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00001 -0.00016 -0.00017 -0.00015 0.00015 0.00014 0.00016 0.00001 0.00000 0.00002 0.00016 0.00015 0.00017 -0.00015 -0.00016 -0.00014 0.00000 -0.00001 0.00001 -0.00016 -0.00017 -0.00015 0.00016 0.00014 0.00017 -0.00002 -0.00008 0.00004 0.00002 -0.00003 0.00009 0.00011 0.00008 0.00003 0.00001 -0.00002 -0.00008 -0.00011 -0.00003 -0.00010 -0.00001 0.00007 0.00001 0.00002 -0.00004 0.00008 -0.00002 -0.00009 0.00004 -0.00011 -0.00009 -0.00003 0.00000 0.00001 0.00008 0.00011 0.00009 0.00003 0.00000 -0.00001 -0.00007 -0.00003 -0.00009 0.00004 0.00002 -0.00004 0.00009 0.00011 0.00003 0.00009 0.00000 -0.00008 -0.00001 -0.00010 -0.00009 -0.00003 0.00000 0.00001 0.00007 0.00132 0.00335 0.00333 0.00335 -0.00185 0.00011 0.00009 -0.00189 0.00013 0.00010 -0.00189 0.00005 0.00008 -0.00015 -0.00014 -0.00014 -0.00014 -0.00014 -0.00015 -0.00021 -0.00011 -0.00012 -0.00020 -0.00021 -0.00011 -0.00001 0.00004 0.00000 0.00005 -0.00006 -0.00002 0.00086 0.00085 0.00003 0.00091 0.00083 0.00001 0.00093 0.00091 0.00001 -0.00125 -0.00106 -0.00107 0.00139 0.00134 0.00064 -0.00126 -0.00110 -0.00102 0.00133 0.00141 0.00063 -0.00130 -0.00105 -0.00101 0.00134 0.00134 0.00068 -0.00053 0.00002 0.00001 0.00007 0.00004 0.00043 -0.00056 0.00000 0.00006 0.00005 0.00003 0.00046 -0.00054 0.00001 0.00001 0.00002 0.00007 0.00046 -0.00001 -0.00026 0.00017 -0.00009 -0.00035 0.00008 -0.00007 -0.00032 0.00011 0.00006 -0.00009 0.00035 0.00012 -0.00003 0.00041 0.00006 -0.00009 0.00035 -0.00003 -0.00020 0.00016 0.00003 -0.00013 0.00023 0.00000 -0.00016 0.00019 -0.00059 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-0.00051 0.00030 0.00031 0.00027 0.00043 -0.00083 -0.00052 0.00041 0.00029 0.00040 0.00023 -0.00084 -0.00011 -0.00029 -0.00009 -0.00126 -0.00144 -0.00124 0.00109 0.00090 0.00110 0.00014 0.00015 0.00034 0.00126 0.00127 0.00146 -0.00106 -0.00105 -0.00086 -0.00007 -0.00019 0.00006 -0.00119 -0.00131 -0.00105 0.00108 0.00096 0.00122 -0.00036 -0.00040 -0.00009 0.00053 0.00049 0.00080 0.00066 0.00090 0.00036 0.00013 0.00037 -0.00017 -0.00078 -0.00056 -0.00122 -0.00016 0.00005 -0.00061 0.00039 0.00013 0.00044 -0.00047 -0.00073 -0.00043 -0.00067 -0.00101 -0.00033 -0.00005 -0.00039 0.00029 0.00056 0.00102 0.00041 -0.00005 0.00041 -0.00020 -0.00038 -0.00057 -0.00023 0.00044 0.00025 0.00059 0.00068 0.00045 0.00106 0.00011 -0.00012 0.00048 -0.00051 -0.00098 -0.00033 0.00002 -0.00045 0.00020 -0.00007 0.00459 0.00459 0.00458 -0.00365 -0.00134 -0.00127 -0.00358 -0.00133 -0.00124 -0.00352 -0.00138 -0.00139 -0.00018 -0.00016 -0.00016 -0.00018 -0.00018 -0.00017 -0.00002 0.00011 0.00011 -0.00003 0.00000 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0.00110 -0.00038 0.00248 0.00170 0.00181 0.00182 -0.00068 -0.00057 -0.00056 -0.00154 -0.00171 -0.00166 0.00081 0.00064 0.00069 3.06418 3.64439 3.64487 3.64533 2.81587 2.83294 2.83259 2.81526 2.83261 2.83274 2.81531 2.83105 2.83224 2.08668 2.08676 2.08673 2.08666 2.08675 2.08671 2.08543 2.08483 2.08480 2.08551 2.08549 2.08477 2.08498 2.08577 2.08484 1.70886 1.70737 1.70811 1.95703 1.95809 1.89744 1.95919 1.95732 1.89744 1.95876 1.95843 1.89749 1.93025 1.89586 1.89418 1.92583 1.92568 1.89112 1.92906 1.89493 1.89581 1.92574 1.92654 1.89085 1.92903 1.89516 1.89574 1.92502 1.92576 1.89226 1.98253 1.88253 1.90559 1.88256 1.90613 1.90303 1.98245 1.90568 1.88237 1.90540 1.88266 1.90387 1.98235 1.88266 1.90559 1.88266 1.90542 1.90373 -3.14079 1.02648 -1.02614 0.86458 -1.25134 2.97923 -0.86548 -2.98140 1.24917 -3.14048 1.02824 -1.02445 -0.86319 -2.97766 1.25284 0.86624 -1.24823 2.98227 3.14107 1.02735 -1.02712 0.86567 -1.24805 2.98067 -0.86504 -2.97876 1.24997 -1.07070 1.02737 3.11661 1.07048 -3.11463 -1.02539 1.20424 -2.99333 -0.92766 -0.97093 1.11469 -3.10283 -1.20267 0.92830 2.99494 0.97187 3.10284 -1.11371 1.06979 -3.11731 -1.02792 -1.07244 1.02365 3.11304 -1.20486 2.99272 0.92674 0.97082 -1.11479 3.10242 1.20530 -2.99217 -0.92558 -0.97149 1.11424 -3.10237 -1.07217 1.02373 3.11392 1.07064 -3.11665 -1.02646 1.20425 -0.92688 -2.99352 -0.97260 -3.10373 1.11281 -1.20462 2.99284 0.92635 0.97243 -1.11330 3.10340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001055 0.000192 0.003592 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.338490e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 2 6 7 8 6 9 10 7 9 11 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.6215 1.9261 1.9264 1.9266 1.492 1.4998 1.4996 1.4917 1.4997 1.4997 1.4917 1.4989 1.4995 1.1043 1.1044 1.1043 1.1043 1.1044 1.1043 1.1036 1.1032 1.1032 1.1036 1.1036 1.1032 -DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A47 A48 A49 A50 A51 2 2 2 6 6 7 6 6 9 7 7 9 8 8 10 1 1 1 3 3 12 1 1 1 4 4 14 1 1 1 5 5 16 3 3 3 4 4 18 3 3 3 5 5 20 4 4 4 5 5 22 1 1 1 1 1 1 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 9 10 10 9 11 11 10 11 11 3 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 119.3885 119.4283 119.3734 98.0031 97.9272 97.9692 112.0726 112.1414 108.6796 112.1954 112.0913 108.6854 112.1731 112.1512 108.6876 110.6073 108.7144 108.6285 110.269 110.2657 108.2954 110.5421 108.6706 108.7098 110.2715 110.3063 108.281 110.5409 108.6819 108.7103 110.2244 110.2671 108.3596 113.6506 107.837 109.16 107.8458 109.1943 109.0573 113.647 109.1702 107.8306 109.1531 107.8421 109.1053 113.6413 107.8441 109.1652 107.8444 109.1556 109.0975 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 3 12 13 3 12 13 3 12 13 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 1 12 13 1 12 13 4 18 19 4 18 19 5 20 21 5 20 21 1 14 15 1 14 15 3 18 19 3 18 19 5 22 23 5 22 23 1 16 17 1 16 17 3 20 21 3 20 21 4 22 23 4 22 -179.947 58.8447 -58.7981 49.6146 -71.5937 170.7635 -49.6464 -170.8547 71.5025 -179.9476 58.9098 -58.7368 -49.5355 -170.6782 71.6753 49.6894 -71.4532 170.9002 179.9758 58.8848 -58.8622 49.6652 -71.4257 170.8272 -49.6249 -170.7158 71.5371 -61.2919 58.9914 178.5344 61.2638 -178.4529 -58.91 68.9013 -171.6023 -53.2483 -55.5989 63.8975 -177.7485 -68.8084 53.2931 171.7064 55.6511 177.7526 -63.8341 61.2388 -178.5732 -59.0208 -61.3784 58.8096 178.362 -68.9354 171.5732 53.1952 55.5896 -63.9018 177.7201 68.9677 -171.5384 -53.1294 -55.6188 63.8751 -177.7159 -61.3682 58.8026 178.3978 61.2799 -178.5493 -58.9541 68.901 -53.21 -171.6204 -55.687 -177.7979 63.7917 -68.9311 171.5752 53.1714 55.6698 -63.8239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.057461 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.1,11.4/rA:23P4O1NNNCCCCCCHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s1s5;s3s4;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501800 0.000000 2.558747 3.897820 0.000000 2.558567 3.897380 2.463453 0.000000 2.558637 3.897317 2.463632 2.463236 0.000000 1.775184 2.730653 1.461387 3.021362 3.021520 0.000000 1.775329 2.730400 3.021452 1.461111 3.021277 2.838963 0.000000 1.775199 2.730005 3.021515 3.021351 1.461323 2.838903 2.839022 0.000000 2.920679 4.300814 1.475204 1.475151 2.849793 2.428567 2.428382 3.570611 0.000000 2.920645 4.300692 1.475191 2.849612 1.475283 2.428557 3.570468 2.428499 2.413306 0.000000 2.920962 4.300724 2.850095 1.475142 1.475270 3.570883 2.428552 2.428872 2.413452 2.413502 0.000000 2.405924 3.026281 2.117024 3.424493 4.009340 1.094869 3.090156 3.815506 2.685926 3.387120 4.309648 0.000000 2.405959 3.026201 2.117077 4.009245 3.424651 1.094952 3.815643 3.090054 3.387201 2.685938 4.309720 1.764643 0.000000 2.405899 3.025501 4.009299 2.116915 3.424261 3.815486 1.094898 3.090070 3.387044 4.309227 2.685851 4.117608 4.705829 0.000000 2.405999 3.025964 3.424501 2.117005 4.009220 3.090050 1.094988 3.815638 2.685767 4.309298 3.387256 2.941168 4.117644 1.764782 0.000000 2.405936 3.025628 3.424459 4.009142 2.117027 3.089982 3.815635 1.094891 4.309310 2.685749 3.387409 4.117496 2.941051 4.117622 4.705912 0.000000 2.405807 3.025151 4.009313 3.424426 2.116927 3.815408 3.090139 1.094822 4.309364 3.387054 2.686173 4.705700 4.117467 2.941163 4.117679 1.764634 0.000000 3.940828 5.365680 2.104154 2.104112 3.259438 3.362451 3.362203 4.294984 1.098168 2.697467 2.697471 3.630776 4.197807 4.197599 3.630578 5.001823 5.001902 0.000000 3.306214 4.460188 2.124563 2.124505 3.862663 2.653568 2.653338 4.362796 1.097876 3.376416 3.376496 2.440650 3.662193 3.661973 2.440348 5.082811 5.082821 1.738463 0.000000 3.306132 4.459960 2.124468 3.862438 2.124590 2.653484 4.362653 2.653379 3.376350 1.097838 3.376551 3.662025 2.440561 5.082675 5.082759 2.440322 3.661906 3.694294 4.224360 0.000000 3.940741 5.365538 2.104042 3.259105 2.104182 3.362389 4.294669 3.362366 2.697277 1.098174 2.697393 4.197656 3.630795 5.001609 5.001657 3.630638 4.197658 2.515154 3.694171 1.738571 0.000000 3.940901 5.365474 3.259415 2.104121 2.104098 4.294968 3.362322 3.362554 2.697404 2.697369 1.098071 5.001897 5.001929 3.630740 4.197746 4.197775 3.630972 2.515195 3.694240 3.694188 2.515014 0.000000 3.306400 4.459758 3.862910 2.124534 2.124516 4.362969 2.653511 2.653781 3.376518 3.376529 1.097875 5.083048 5.083103 2.440504 3.662202 3.662335 2.440870 3.694366 4.224433 4.224454 3.694276 1.738665 0.000000 1.6295983 1.1106833 1.1106437 -9.96618 -9.96617 -9.96615 -9.93555 -9.93555 -9.93551 -6.39407 -4.61082 -4.60758 -4.60758 -0.95444 -0.87486 -0.85556 -0.85551 -0.72834 -0.67326 -0.67324 -0.60924 -0.60922 -0.55463 -0.53657 -0.46883 -0.46878 -0.46876 -0.46503 -0.43385 -0.43382 -0.37756 -0.37755 -0.37249 -0.37246 -0.36586 -0.35663 -0.34218 -0.34215 -0.30967 -0.23417 -0.21531 -0.21529 -0.16407 -0.16403 0.01456 0.04734 0.04736 0.07191 0.09466 0.10063 0.10066 0.11180 0.11181 0.11898 0.12621 0.12812 0.12816 0.13384 0.13621 0.13848 0.13850 0.18432 0.18435 0.19695 0.19697 0.22536 0.23239 0.23514 0.23517 0.25197 0.25201 0.28320 0.28939 0.28940 0.31974 0.31975 0.33674 0.34815 0.36044 0.36048 0.37810 0.40303 0.40306 0.42349 0.51622 0.51730 0.51735 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1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74217 1.22740 0.95254 1.02756 0.98597 0.35761 1.83486 1.83389 1.83389 0.16337 0.16380 0.16380 0.62204 0.62688 0.62689 0.13403 0.30143 0.30145 1.13248 0.85927 0.94153 1.01346 1.01113 1.19887 1.19891 0.34201 0.49618 0.49616 1.15934 0.83086 0.83317 0.68954 0.95698 1.16415 0.91392 0.08063 0.35974 0.00246 1.15934 0.83086 0.83310 0.68922 0.95710 0.96139 1.11689 0.08047 0.07012 0.29209 1.15934 0.83086 0.83313 0.68953 0.95693 0.99157 1.08657 0.08051 0.11358 0.24904 1.17413 0.81408 0.71671 0.76837 0.80964 0.94536 0.98017 0.06540 0.13151 0.39231 1.17413 0.81408 0.71669 0.76840 0.80971 0.97356 0.95189 0.06538 0.34312 0.18099 1.17413 0.81408 0.71673 0.76823 0.80964 0.96941 0.95615 0.06543 0.31124 0.21242 1.17430 0.81416 0.73552 0.62648 0.95970 0.81028 0.86307 0.25571 0.11674 0.14939 1.17430 0.81416 0.73553 0.62637 0.95971 0.79342 0.87987 0.25567 0.10627 0.15965 1.17430 0.81416 0.73554 0.62640 0.95973 0.90625 0.76701 0.25567 0.17600 0.08993 0.50990 0.18119 0.50987 0.18126 0.50989 0.18116 0.50986 0.18122 0.50990 0.18127 0.50992 0.18116 0.51696 0.20995 0.51793 0.21609 0.51795 0.21613 0.51696 0.21005 0.51699 0.20994 0.51793 0.21616 4.2506 0.0007 0.0005 4.2506 -92.6971 -70.9549 -70.9554 -0.0036 0.0041 -0.0005 -14.4946 7.2475 7.2470 -0.0036 0.0041 -0.0005 107.3952 -14.6479 -3.0892 -4.1347 -0.0072 -0.0121 -4.1293 14.6430 3.0953 0.0023 -1027.5424 -498.3618 -498.3369 -0.0085 0.0335 -18.6541 0.0004 -3.9202 -0.0064 -225.7169 -225.7066 -166.1254 0.0089 3.9462 18.6561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.057461 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.1,11.4/rA:23P4O1NNNCCCCCCHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s1s5;s3s4;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621533 0.000000 2.821156 4.293673 0.000000 2.820014 4.293117 2.510592 0.000000 2.820208 4.292763 2.509689 2.510189 0.000000 1.926098 3.066682 1.492027 3.085158 3.084730 0.000000 1.926352 3.067523 3.087451 1.491667 3.085547 2.907548 0.000000 1.926603 3.066896 3.085817 3.086206 1.491661 2.906063 2.907182 0.000000 3.201109 4.711989 1.499835 1.499656 2.892218 2.481429 2.482772 3.639353 0.000000 3.201983 4.712437 1.499614 2.892297 1.498860 2.482248 3.639809 2.481781 2.437019 0.000000 3.200805 4.711726 2.892290 1.499677 1.499492 3.638279 2.481272 2.481986 2.437012 2.436248 0.000000 2.508844 3.320212 2.141791 3.483076 4.076757 1.104320 3.157269 3.893441 2.732455 3.439763 4.376376 0.000000 2.507661 3.318511 2.141774 4.076678 3.481377 1.104352 3.893889 3.153423 3.439280 2.732917 4.375358 1.790195 0.000000 2.508472 3.320934 4.078395 2.141520 3.481578 3.894013 1.104337 3.154723 3.440158 4.376035 2.730997 4.199676 4.795544 0.000000 2.509002 3.320414 3.486643 2.141936 4.077924 3.158105 1.104308 3.894395 2.735100 4.378820 3.439325 3.009917 4.200002 1.790009 0.000000 2.508871 3.320139 3.481385 4.077176 2.140938 3.153463 3.893926 1.104357 4.375579 2.731230 3.439182 4.196059 3.002208 4.197356 4.796720 0.000000 2.509252 3.320443 4.077781 3.484112 2.141455 3.893289 3.156200 1.104330 4.377350 3.439118 2.733055 4.796440 4.195848 3.005448 4.198375 1.790931 0.000000 4.222443 5.776131 2.116929 2.116888 3.259637 3.412091 3.412907 4.331418 1.103577 2.680001 2.680160 3.687182 4.240203 4.240291 3.689337 5.032410 5.034053 0.000000 3.505220 4.801648 2.133691 2.133973 3.897733 2.672520 2.674633 4.412541 1.103189 3.398309 3.398571 2.454028 3.689394 3.691572 2.457937 5.132691 5.134836 1.797204 0.000000 3.506792 4.802616 2.133615 3.897986 2.132740 2.674127 4.413392 2.672930 3.398424 1.103173 3.397559 3.690368 2.455387 5.133572 5.136593 2.452698 3.689019 3.688637 4.239561 0.000000 4.222773 5.776266 2.116684 3.258451 2.116178 3.412717 4.330777 3.412174 2.679314 1.103619 2.678398 4.240234 3.688290 5.031667 5.034617 3.686348 4.239399 2.446692 3.688039 1.797760 0.000000 4.222086 5.775830 3.259125 2.116899 2.116742 4.330215 3.411846 3.412352 2.679915 2.678863 1.103598 5.032971 5.032239 3.685854 4.240153 4.239480 3.687571 2.447544 3.688855 3.687410 2.445198 0.000000 3.504426 4.800869 3.897747 2.133602 2.133317 4.411124 2.671697 2.672830 3.398312 3.397426 1.103165 5.133420 5.132015 2.451664 3.688207 3.689586 2.454499 3.688895 4.239783 4.238473 3.687045 1.797650 0.000000 1.5765858 0.9652963 0.9651292 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4357 LenP2D= 15312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.35D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -815.420250563111 -815.236904241025 0.183346322086 -815.640951790256 -0.404047549230 -815.719183924373 -0.078232134117 -815.736969288623 -0.017785364250 -815.737892331102 -0.000923042479 -815.738012403185 -0.000120072083 -815.738025260075 -0.000012856889 -815.738028981165 -0.000003721091 -815.738029239516 -0.000000258350 -815.738423577236 -0.000394337721 -815.738424711277 -0.000001134040 -815.738424704419 0.000000006857 -815.738424735980 -0.000000031561 -815.738424743639 -0.000000007659 -815.738424744431 -0.000000000792 -815.738424744443 -0.000000000012 -815.738424744438 0.000000000005 -815.738424744 18 8.140792202097e+02 -3.612482844569e+03 1.135503489109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67229929e+00 2.60634583e-04 1.95183557e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.031066671 -0.000035078 -0.000192522 -0.130989199 0.000006983 -0.000001695 0.025773992 0.023877083 -0.001620682 0.026055608 -0.010053124 0.021439828 0.026000834 -0.013435309 -0.020015764 0.018932169 0.025178946 -0.001588062 0.018558970 -0.011115032 0.022725197 0.018607148 -0.014005787 -0.020788369 0.017467104 0.005263761 0.008090911 0.017672702 0.004110870 -0.008622545 0.017400838 -0.009606192 0.000618656 -0.003132678 0.001735392 0.004907035 -0.003147852 0.000964031 -0.005036296 -0.003153821 -0.005085716 -0.000935041 -0.003114535 0.003785386 0.003394094 -0.003055636 0.003438788 -0.003948303 -0.003127974 -0.004985768 0.001685763 0.004709026 -0.002650660 -0.003969594 -0.006576399 0.001445189 0.002075647 -0.006656855 0.001038173 -0.002292750 0.004698073 -0.002105878 0.004270858 0.004748983 0.004738696 -0.000335182 -0.006603828 -0.002504753 0.000138817 0.130989199 0.019602194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.798226783519 -815.798357167562 -0.000130384043 -815.798305435078 0.000051732483 -815.798378042895 -0.000072607816 -815.798383822191 -0.000005779297 -815.798383964674 -0.000000142483 -815.798383991093 -0.000000026419 -815.798383991392 -0.000000000298 -815.798383991461 -0.000000000070 -815.798383991503 -0.000000000042 -815.798383992 10 8.125352632586e+02 -3.537756691997e+03 1.099204386406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74225 1.22729 0.95441 1.02711 0.97565 0.50131 1.83070 1.83127 1.83126 0.16427 0.16524 0.16524 0.58220 0.58178 0.58174 0.12374 0.36556 0.36575 1.13275 0.85907 0.96400 1.01995 0.90495 1.19545 1.19549 0.34913 0.51203 0.51201 1.15949 0.83077 0.84250 0.71903 0.93136 1.14462 0.90762 0.08436 0.35182 0.02480 1.15949 0.83077 0.84239 0.71867 0.93173 0.95256 1.09974 0.08439 0.08676 0.28984 1.15949 0.83077 0.84233 0.71827 0.93167 0.98166 1.07121 0.08408 0.12630 0.25045 1.17432 0.81415 0.71157 0.79405 0.77878 0.90162 0.96257 0.06840 0.18294 0.34273 1.17432 0.81415 0.71160 0.79406 0.77878 0.95097 0.91320 0.06828 0.31192 0.21358 1.17432 0.81415 0.71160 0.79396 0.77869 0.94371 0.92040 0.06815 0.29340 0.23204 1.17438 0.81415 0.73799 0.63691 0.94523 0.80075 0.85522 0.24065 0.11683 0.15406 1.17438 0.81415 0.73802 0.63649 0.94517 0.78348 0.87288 0.24064 0.10478 0.16630 1.17438 0.81415 0.73799 0.63670 0.94528 0.89993 0.75606 0.24109 0.18457 0.08603 0.50886 0.20577 0.50885 0.20577 0.50885 0.20599 0.50886 0.20557 0.50885 0.20606 0.50886 0.20580 0.51534 0.22101 0.51624 0.22751 0.51627 0.22738 0.51534 0.22114 0.51535 0.22099 0.51627 0.22749 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 P O N N N C C C C C C H H H H H H H H H H H H 0.983233 -0.644836 0.003641 0.003661 0.003773 -0.731130 -0.730855 -0.730407 -0.476171 -0.476303 -0.476195 0.285370 0.285383 0.285165 0.285573 0.285089 0.285336 0.263650 0.256256 0.256352 0.263519 0.263657 0.256239 0.00000 1.67891279e+00 -2.15256738e-03 3.34225377e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2674 -0.0055 0.0008 4.2674 -93.4450 -72.1848 -72.1740 0.0028 0.0009 0.0036 -14.1770 7.0831 7.0939 0.0028 0.0009 0.0036 131.4331 -15.2607 -3.2509 -0.2937 -0.0460 -0.0425 -0.2782 15.1789 3.2188 0.0219 -1238.7314 -521.5763 -521.6149 0.0420 0.1727 -17.7403 0.1174 -3.6879 0.0266 -256.3976 -256.3860 -173.8727 0.0418 3.7957 17.6920 0 -815.798384 7.055E-9 4.903E-4 -10.5402867,5.2661419,5.2741448,0.0020618,0.0006564,0.002713 C01 [X(C6H12N3O1P1)] 1.6789128 -0.0021526 0.0003342 @ -0.002385989 -0.000010025 -0.000007075 0.001055244 0.000013175 0.000023421 -0.000628618 -0.000651569 0.000081202 -0.000606653 0.000304897 -0.000582155 -0.000580962 0.000370393 0.000566943 0.001421437 0.000321333 -0.000009548 0.001399613 -0.000133606 0.000312399 0.001375442 -0.000174311 -0.000276876 -0.000345462 -0.000248131 -0.000400408 -0.000347365 -0.000220957 0.000388620 -0.000336263 0.000456250 -0.000070899 -0.000030739 -0.000127173 0.000010196 -0.000034747 -0.000137736 0.000007708 -0.000022504 0.000051674 -0.000124619 -0.000027804 0.000045801 -0.000110080 -0.000049103 0.000077694 0.000118142 -0.000042329 0.000073702 0.000114384 0.000017148 0.000036043 0.000061391 0.000064183 0.000047393 0.000077880 0.000038494 0.000041949 -0.000087476 0.000001709 0.000041737 -0.000085920 0.000014548 -0.000087399 -0.000006921 0.000050717 -0.000091133 -0.000000309 161.057461 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.1,11.4/rA:23P4O1NNNCCCCCCHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s1s5;s3s4;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000143062 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.057461 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.1,11.4/rA:23P4O1NNNCCCCCCHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s1s5;s3s4;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1167.inp" -scrdir="/scratch/" chk=000143062-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002298 0.000494 0.008852 0.003008 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.341063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.2186085532 142 324 142 46 46 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 23 23 23 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 0 161.057461 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.1,11.4/rA:23P4O1NNNCCCCCCHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s1s5;s3s4;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621533 0.000000 2.821156 4.293673 0.000000 2.820015 4.293118 2.510592 0.000000 2.820208 4.292764 2.509689 2.510189 0.000000 1.926099 3.066682 1.492027 3.085158 3.084730 0.000000 1.926352 3.067524 3.087450 1.491667 3.085547 2.907549 0.000000 1.926603 3.066897 3.085817 3.086207 1.491661 2.906063 2.907183 0.000000 3.201109 4.711989 1.499835 1.499656 2.892218 2.481429 2.482772 3.639353 0.000000 3.201983 4.712438 1.499613 2.892297 1.498861 2.482248 3.639809 2.481781 2.437019 0.000000 3.200805 4.711727 2.892291 1.499677 1.499491 3.638280 2.481273 2.481986 2.437013 2.436249 0.000000 2.508844 3.320212 2.141791 3.483077 4.076757 1.104320 3.157269 3.893441 2.732455 3.439763 4.376377 0.000000 2.507661 3.318511 2.141775 4.076678 3.481377 1.104352 3.893889 3.153424 3.439280 2.732917 4.375359 1.790195 0.000000 2.508472 3.320936 4.078395 2.141520 3.481578 3.894013 1.104337 3.154723 3.440158 4.376035 2.730997 4.199676 4.795544 0.000000 2.509002 3.320415 3.486643 2.141936 4.077924 3.158106 1.104307 3.894395 2.735100 4.378820 3.439326 3.009917 4.200003 1.790009 0.000000 2.508871 3.320139 3.481385 4.077177 2.140938 3.153463 3.893927 1.104357 4.375579 2.731230 3.439182 4.196059 3.002208 4.197356 4.796721 0.000000 2.509251 3.320443 4.077780 3.484112 2.141455 3.893289 3.156200 1.104331 4.377351 3.439119 2.733055 4.796439 4.195848 3.005448 4.198375 1.790931 0.000000 4.222443 5.776132 2.116929 2.116888 3.259637 3.412091 3.412907 4.331418 1.103578 2.680001 2.680160 3.687182 4.240203 4.240291 3.689338 5.032411 5.034053 0.000000 3.505220 4.801648 2.133692 2.133973 3.897733 2.672521 2.674632 4.412541 1.103189 3.398310 3.398571 2.454028 3.689395 3.691571 2.457936 5.132691 5.134836 1.797204 0.000000 3.506792 4.802616 2.133615 3.897986 2.132740 2.674127 4.413392 2.672930 3.398425 1.103172 3.397558 3.690368 2.455387 5.133572 5.136593 2.452699 3.689019 3.688637 4.239561 0.000000 4.222773 5.776267 2.116684 3.258451 2.116178 3.412717 4.330777 3.412173 2.679314 1.103619 2.678397 4.240234 3.688290 5.031667 5.034617 3.686348 4.239399 2.446692 3.688039 1.797759 0.000000 4.222086 5.775831 3.259125 2.116899 2.116742 4.330215 3.411846 3.412352 2.679915 2.678863 1.103598 5.032971 5.032239 3.685855 4.240154 4.239480 3.687571 2.447544 3.688855 3.687410 2.445197 0.000000 3.504425 4.800869 3.897746 2.133602 2.133316 4.411124 2.671697 2.672829 3.398312 3.397426 1.103165 5.133420 5.132014 2.451664 3.688207 3.689586 2.454499 3.688895 4.239783 4.238473 3.687044 1.797651 0.000000 C6H12N3OP 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 0 161.057461 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.1,11.4/rA:23P4O1NNNCCCCCCHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s1s5;s3s4;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5765856 0.9652962 0.9651290 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= 4465 NPrTT= 22002 LenC2= 4357 LenP2D= 15312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.35D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -815.497095637392 -815.072388365268 0.424707272124 -815.617235148569 -0.544846783301 -815.753757465283 -0.136522316714 -815.793915735389 -0.040158270106 -815.797489457705 -0.003573722316 -815.798580555482 -0.001091097777 -815.798649076266 -0.000068520784 -815.798661279892 -0.000012203626 -815.798662779902 -0.000001500010 -815.798374528176 0.000288251726 -815.798375106634 -0.000000578458 -815.798375081734 0.000000024900 -815.798375122011 -0.000000040278 -815.798375123681 -0.000000001669 -815.798375124621 -0.000000000941 -815.798375124665 -0.000000000044 -815.798375124662 0.000000000003 -815.798375125 18 8.125352828356e+02 -3.537756622038e+03 1.099204355524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015589. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.13D-15 1.39D-09 XBig12= 1.95D+02 7.20D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.13D-15 1.39D-09 XBig12= 8.04D+01 2.19D+00. 69 vectors produced by pass 2 Test12= 6.13D-15 1.39D-09 XBig12= 3.48D-01 1.16D-01. 69 vectors produced by pass 3 Test12= 6.13D-15 1.39D-09 XBig12= 1.56D-04 1.80D-03. 43 vectors produced by pass 4 Test12= 6.13D-15 1.39D-09 XBig12= 4.23D-08 3.17D-05. 5 vectors produced by pass 5 Test12= 6.13D-15 1.39D-09 XBig12= 4.11D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 6.13D-15 1.39D-09 XBig12= 9.73D-16 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.507 0.005 93.665 0.004 -0.005 93.638 244.418 0.036 164.751 0.014 -0.012 164.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873S 2017-07-17T15:24:36.000+02:00 -76.41482 -18.71136 -14.02280 -14.02275 -14.02272 -9.96939 -9.96938 -9.96935 -9.94648 -9.94645 -9.94640 -6.39155 -4.60843 -4.60644 -4.60643 -0.92472 -0.84175 -0.83596 -0.83584 -0.70769 -0.66108 -0.66100 -0.59649 -0.59637 -0.55619 -0.51781 -0.46005 -0.45750 -0.45745 -0.45296 -0.41804 -0.41799 -0.36359 -0.36340 -0.36337 -0.35262 -0.35209 -0.35198 -0.34105 -0.34103 -0.33558 -0.25116 -0.22207 -0.22205 -0.17022 -0.17019 0.00253 0.02323 0.03911 0.03927 0.05547 0.05558 0.06531 0.10796 0.10807 0.12125 0.12357 0.12381 0.12388 0.12926 0.13469 0.13524 0.13533 0.17018 0.17024 0.18299 0.18311 0.20865 0.22987 0.23020 0.23028 0.26460 0.26462 0.28422 0.28434 0.28469 0.31100 0.31124 0.32438 0.33039 0.34227 0.34230 0.36848 0.37150 0.37156 0.42380 0.47836 0.49370 0.49398 0.51247 0.51255 0.56251 0.57043 0.60202 0.63012 0.63023 0.74012 0.74016 0.74155 0.80630 0.82586 0.82590 0.84846 0.85678 0.91031 0.91037 0.92552 0.92566 0.92829 0.99304 0.99435 0.99445 1.07118 1.07123 1.12337 1.14253 1.14824 1.14831 1.16051 1.16059 1.16510 1.34663 1.34682 1.50042 1.52449 1.56378 1.56412 4.75199 4.75203 4.79091 6.36993 22.45250 22.52880 22.52888 22.58434 22.61550 22.61561 31.43512 31.52794 31.52813 41.51173 166.75298 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 P O N N N C C C C C C H H H H H H H H H H H H 0.983293 -0.644847 0.003631 0.003514 0.003985 -0.731163 -0.730747 -0.730643 -0.475827 -0.476564 -0.476277 0.285370 0.285402 0.285142 0.285550 0.285156 0.285367 0.263561 0.256209 0.256384 0.263572 0.263672 0.256261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O N N N C C C C C C 0.983293 -0.644847 0.003631 0.003514 0.003985 -0.160392 -0.160055 -0.160120 0.043943 0.043392 0.043656 0.00000 1.67894766e+00 2.14404943e-03 1.54983077e-03 1.17507481e+02 4.59944266e-03 9.36649429e+01 3.68350058e-03 -5.34675525e-03 9.36384090e+01 -26.1210 -3.4347 -0.0011 0.0008 0.0019 19.4536 180.7821 181.4868 250.6020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 180.7777 181.4692 250.5976 251.5134 332.5158 355.6052 357.9748 370.5997 425.5997 427.8594 506.4318 533.4572 535.9633 582.7685 680.5555 682.4736 683.0655 767.8915 770.3081 770.9520 875.6010 876.3898 912.2069 919.2584 940.3983 940.6671 977.3872 999.6567 1014.0123 1015.5202 1071.1980 1072.3673 1158.2159 1219.3995 1247.2295 1248.5537 1264.3714 1265.4078 1270.7415 1284.2711 1323.9704 1325.8128 1329.8642 1341.9050 1344.8001 1420.7100 1422.4505 1427.4895 1436.8900 1437.8558 1457.2306 3005.8682 3006.2194 3008.2799 3016.3665 3016.6042 3025.3376 3083.0641 3083.1405 3083.6320 3090.8399 3091.0060 3095.9821 5.0346 5.1633 2.8206 2.8054 2.0952 4.7468 4.7641 7.2881 1.9745 1.9611 1.9022 3.8060 3.8545 3.2991 6.0904 5.6250 6.4102 4.6143 1.9793 2.9735 1.7468 1.7505 5.3895 3.3806 2.9982 2.9771 7.3699 4.2486 3.3451 3.3315 1.6954 1.6940 1.0570 3.7817 1.1694 1.1703 1.5333 1.5347 1.1808 1.2054 1.2701 1.2714 1.1872 1.1648 1.1636 1.0811 1.0804 1.0732 1.0845 1.0850 1.0999 1.0574 1.0574 1.0576 1.0578 1.0579 1.0622 1.1078 1.1079 1.1073 1.1083 1.1083 1.1089 0.0969 0.1002 0.1044 0.1046 0.1365 0.3537 0.3597 0.5898 0.2107 0.2115 0.2874 0.6381 0.6524 0.6601 1.6620 1.5436 1.7622 1.6031 0.6920 1.0413 0.7890 0.7921 2.6423 1.6831 1.5622 1.5521 4.1480 2.5015 2.0265 2.0243 1.1462 1.1478 0.8354 3.3131 1.0718 1.0749 1.4442 1.4479 1.1234 1.1714 1.3117 1.3167 1.2370 1.2357 1.2399 1.2857 1.2880 1.2885 1.3193 1.3216 1.3762 5.6290 5.6305 5.6393 5.6707 5.6719 5.7281 6.2041 6.2047 6.2034 6.2384 6.2391 6.2624 18.4717 18.7965 12.8686 12.7741 0.0146 4.2375 4.2809 1.8052 4.8164 4.3754 0.0110 36.5677 36.8903 0.5195 9.8447 5.1533 12.9923 24.2452 7.7976 17.7474 7.6357 7.6626 9.8941 0.1070 100.7552 100.3639 177.0296 0.0375 0.5830 0.4631 5.9602 6.0638 0.0039 23.1494 0.3931 0.2646 22.4163 22.9572 0.1477 7.4831 0.0616 0.1184 0.0087 0.2723 0.2461 5.5130 6.0761 24.4768 30.7482 30.1228 4.7839 30.5905 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