Gaussian 09 GINC-KIMIK2026 CBGUSER 000223418 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:10,9,8,5,7,4,6,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCC3C3CCC3HHHHHHHHHHHHH/rB:;;s1;s3;s2s3s4;s5;s4;s7;s7;s4;s5;s5;s3;s8;s8;s8;s9;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6310.inp" -scrdir="/scratch/" chk=000223418.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 4 21 6 5 6 14 6 8 11 7 12 13 9 10 15 16 17 18 19 20 22 23 1.4215 0.9943 1.2214 1.4823 1.3876 1.0134 1.5463 1.523 1.1144 1.5143 1.1233 1.1151 1.496 1.3342 1.1001 1.0986 1.0943 1.0988 1.0992 1.0989 1.0793 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 1 6 6 8 3 3 3 7 7 12 2 2 3 5 5 9 4 4 4 15 15 16 7 7 7 18 18 19 7 7 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 6 14 14 6 8 11 8 11 11 7 12 13 12 13 13 3 4 4 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 22 23 23 110.5109 120.7423 116.1549 122.1034 107.7747 111.0333 102.7574 109.6219 113.0212 112.3755 112.671 109.2238 108.116 109.2031 111.3345 106.062 122.5863 120.8945 116.497 114.1527 123.0 122.837 110.0218 111.9767 112.4698 106.3915 107.8608 107.8498 111.4665 111.58 112.3693 107.485 106.9245 106.712 123.7689 123.48 112.743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 6 6 6 14 14 14 5 5 14 14 1 1 8 8 11 11 1 1 1 6 6 6 11 11 11 3 3 12 12 13 13 5 5 5 10 10 10 5 5 9 9 1 1 1 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 6 8 11 7 12 13 7 12 13 2 4 2 4 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 9 10 9 10 9 10 18 19 20 18 19 20 22 23 22 23 -42.5299 77.5423 -162.1108 121.0648 -0.4803 -115.4652 -47.7344 -169.2795 75.7356 5.43 -176.2711 173.5518 -8.1493 28.3984 -149.9313 -92.5609 89.1094 141.2394 -37.0903 50.98 -67.1155 171.2428 169.948 51.8525 -69.7892 -63.4857 178.4188 56.7771 144.5402 -36.598 -93.903 84.9588 22.8773 -158.2609 -66.2593 53.9209 173.7343 114.8767 -124.943 -5.1296 -0.2971 -179.1843 178.4668 -0.4203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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= 3741 NPrTT= 18777 LenC2= 3534 LenP2D= 12345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.56D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00132 0.00344 0.00453 0.00788 0.00954 0.01308 0.01348 0.01878 0.02941 0.03024 0.03871 0.04701 0.05359 0.05541 0.05869 0.06011 0.06324 0.07152 0.07285 0.08123 0.10291 0.13515 0.13956 0.15890 0.15965 0.16000 0.16011 0.16029 0.16050 0.16156 0.16325 0.17530 0.18278 0.19846 0.21846 0.22321 0.23813 0.25064 0.25606 0.26910 0.29497 0.30245 0.31043 0.31500 0.32040 0.32241 0.32966 0.33713 0.33782 0.33812 0.33836 0.34167 0.34308 0.34694 0.36093 0.36849 0.42940 0.45520 0.48075 0.49281 0.59177 0.82186 RFO step: Lambda=-9.70547071D-09. 1 2 0.00061848 0.00000017 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.74857 1.89449 2.40819 2.77393 2.59632 1.93122 2.92885 2.92109 2.09761 2.88637 2.09222 2.09835 2.86709 2.56619 2.08399 2.08595 2.09216 2.09373 2.09359 2.08330 2.07065 2.06981 1.85029 2.14832 2.05735 2.07724 1.88964 1.91989 1.88608 1.95446 1.89903 1.91329 2.00015 1.85487 1.91603 1.92438 1.90283 1.86028 2.15535 2.08836 2.03946 1.99113 2.14609 2.14588 1.89524 1.92861 1.95841 1.88858 1.88967 1.90169 1.94176 1.93689 1.94681 1.86284 1.88797 1.88434 2.12738 2.11568 2.03982 -0.13012 2.01069 -2.18427 2.15208 0.02222 -1.98315 -0.96365 -3.09352 1.18430 0.02228 -3.11278 3.13773 0.00267 0.13664 -3.01122 -1.98298 1.15235 2.18249 -0.96537 0.91756 -1.15129 3.00568 3.01967 0.95083 -1.17539 -1.15403 3.06031 0.93409 2.90036 -0.25556 -1.29125 1.83601 0.74532 -2.41060 -1.08647 0.98495 3.08685 2.06945 -2.14232 -0.04042 -0.01372 -3.12796 3.11228 -0.00195 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 -0.00001 0.00003 0.00000 0.00006 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00006 -0.00001 0.00005 -0.00004 -0.00008 0.00003 0.00006 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00004 0.00005 -0.00004 -0.00003 0.00006 0.00000 -0.00006 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00004 0.00001 -0.00006 -0.00016 -0.00017 -0.00008 0.00033 0.00028 0.00031 0.00033 0.00028 0.00031 0.00001 0.00004 0.00001 0.00005 0.00044 0.00040 0.00044 0.00041 0.00044 0.00040 -0.00012 -0.00018 -0.00016 -0.00018 -0.00025 -0.00023 -0.00022 -0.00029 -0.00027 0.00032 0.00045 0.00033 0.00046 0.00030 0.00042 0.00003 0.00001 0.00002 -0.00010 -0.00011 -0.00010 -0.00012 -0.00015 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00001 0.00005 -0.00005 0.00001 0.00005 0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00006 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00025 0.00020 0.00022 0.00029 0.00024 0.00025 0.00001 0.00006 -0.00003 0.00002 -0.00007 -0.00011 -0.00012 -0.00017 -0.00005 -0.00009 -0.00018 -0.00020 -0.00023 -0.00016 -0.00017 -0.00020 -0.00023 -0.00025 -0.00028 -0.00008 -0.00018 -0.00003 -0.00014 -0.00006 -0.00016 -0.00006 -0.00007 -0.00006 0.00004 0.00003 0.00004 -0.00006 0.00012 -0.00017 0.00001 -0.00005 -0.00004 -0.00003 -0.00005 0.00002 0.00001 0.00006 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00007 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00013 0.00000 0.00010 -0.00010 -0.00007 0.00008 0.00009 -0.00002 -0.00008 0.00000 0.00002 0.00000 0.00003 0.00007 -0.00007 -0.00004 0.00009 0.00000 -0.00008 0.00001 0.00006 -0.00008 -0.00006 0.00007 -0.00004 0.00006 -0.00002 -0.00001 -0.00003 -0.00003 -0.00006 0.00001 0.00005 0.00006 0.00004 -0.00002 -0.00002 -0.00018 -0.00020 -0.00010 0.00059 0.00049 0.00053 0.00062 0.00052 0.00056 0.00001 0.00010 -0.00002 0.00007 0.00037 0.00029 0.00032 0.00024 0.00039 0.00031 -0.00030 -0.00038 -0.00039 -0.00034 -0.00042 -0.00043 -0.00046 -0.00054 -0.00055 0.00024 0.00026 0.00030 0.00032 0.00025 0.00027 -0.00003 -0.00006 -0.00004 -0.00005 -0.00008 -0.00006 -0.00018 -0.00002 -0.00016 0.00000 2.74852 1.89444 2.40815 2.77388 2.59635 1.93123 2.92891 2.92111 2.09761 2.88634 2.09221 2.09835 2.86716 2.56622 2.08399 2.08596 2.09218 2.09373 2.09359 2.08329 2.07067 2.06983 1.85042 2.14832 2.05745 2.07714 1.88956 1.91997 1.88617 1.95444 1.89895 1.91329 2.00017 1.85486 1.91606 1.92445 1.90276 1.86023 2.15544 2.08835 2.03937 1.99114 2.14615 2.14580 1.89518 1.92868 1.95837 1.88864 1.88964 1.90167 1.94173 1.93686 1.94675 1.86285 1.88802 1.88440 2.12742 2.11566 2.03979 -0.13030 2.01049 -2.18436 2.15267 0.02270 -1.98262 -0.96303 -3.09300 1.18486 0.02229 -3.11268 3.13772 0.00274 0.13701 -3.01093 -1.98266 1.15259 2.18288 -0.96506 0.91726 -1.15167 3.00529 3.01933 0.95040 -1.17582 -1.15449 3.05977 0.93354 2.90060 -0.25530 -1.29096 1.83633 0.74557 -2.41033 -1.08649 0.98489 3.08681 2.06940 -2.14240 -0.04048 -0.01391 -3.12798 3.11213 -0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.002337 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.851180e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 4 21 6 5 6 14 6 8 11 7 12 13 9 10 15 16 17 18 19 20 22 23 1.4545 1.0025 1.2744 1.4679 1.3739 1.022 1.5499 1.5458 1.11 1.5274 1.1072 1.1104 1.5172 1.358 1.1028 1.1038 1.1071 1.108 1.1079 1.1024 1.0957 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 5 5 6 1 1 1 6 6 8 3 3 3 7 7 12 2 2 3 5 5 9 4 4 4 15 15 16 7 7 7 18 18 19 7 7 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 6 14 14 6 8 11 8 11 11 7 12 13 12 13 13 3 4 4 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 22 23 23 106.0136 123.0897 117.8773 119.0169 108.2681 110.0015 108.0645 111.9821 108.8065 109.6235 114.6 106.276 109.7807 110.2587 109.0241 106.586 123.4927 119.654 116.8523 114.0832 122.9617 122.9498 108.5891 110.5012 112.2084 108.2079 108.2699 108.9586 111.2545 110.9757 111.544 106.7329 108.1725 107.9646 121.8898 121.2197 116.873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 6 6 6 14 14 14 5 5 14 14 1 1 8 8 11 11 1 1 1 6 6 6 11 11 11 3 3 12 12 13 13 5 5 5 10 10 10 5 5 9 1 1 1 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 6 8 11 7 12 13 7 12 13 2 4 2 4 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 9 10 9 10 9 10 18 19 20 18 19 20 22 23 22 -7.4552 115.2041 -125.1494 123.3052 1.2729 -113.6262 -55.2132 -177.2455 67.8554 1.2764 -178.3494 179.7788 0.153 7.8291 -172.53 -113.6164 66.0245 125.0472 -55.3119 52.5721 -65.9639 172.2129 173.0144 54.4784 -67.3448 -66.1212 175.3427 53.5195 166.1784 -14.6425 -73.9835 105.1957 42.7037 -138.1172 -62.2499 56.4335 176.8635 118.5709 -122.7457 -2.3157 -0.7863 -179.2189 178.3206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:10,9,8,5,7,4,6,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCC3C3CCC3HHHHHHHHHHHHH/rB:;;s1;s3;s2s3s4;s5;s4;s7;s7;s4;s5;s5;s3;s8;s8;s8;s9;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689427 0.000000 3.611118 2.289638 0.000000 1.421493 2.412891 2.496151 0.000000 4.853548 2.815802 1.482251 3.885155 0.000000 2.398669 1.221350 1.387559 1.546276 2.495011 0.000000 5.953552 3.958322 2.494121 4.804645 1.514341 3.577210 0.000000 2.427762 3.240193 3.272554 1.522957 4.565101 2.508382 5.080637 0.000000 7.300405 5.222711 3.748764 6.185591 2.526864 4.919823 1.495974 6.550101 0.000000 5.996681 4.226607 2.928223 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13229 0.85955 0.94247 0.89547 1.16438 1.00267 1.29678 0.42293 0.21809 0.50012 1.13243 0.85928 0.96919 0.83516 1.29051 1.06941 1.05665 0.44640 0.20182 0.38391 1.15918 0.83114 0.82582 0.70937 0.95643 0.97930 1.17068 0.11720 0.13675 0.48903 1.17439 0.81411 0.74425 0.55103 0.80142 0.87223 0.89795 0.07799 0.13140 0.10411 1.17429 0.81421 0.72801 0.69367 0.77910 0.94774 0.92081 0.03380 0.20352 0.17000 1.17451 0.81406 0.79405 0.23112 0.90209 0.86554 0.73665 0.08228 0.05343 0.13875 1.17446 0.81412 0.76247 0.32078 0.88496 0.75943 0.92128 -0.18725 0.16324 -0.11944 1.17422 0.81432 0.72981 0.66682 0.93474 0.92930 0.86459 0.25089 0.22580 0.10905 1.17418 0.81430 0.72509 0.73415 0.88843 0.92346 0.93290 0.15415 0.22403 0.25828 1.17435 0.81420 0.74599 0.60535 0.93704 0.78992 0.92865 0.31990 0.28287 0.13245 0.51237 0.25694 0.49514 0.23743 0.51034 0.26438 0.49818 0.19977 0.50895 0.23921 0.51064 0.25653 0.51340 0.28103 0.51087 0.26071 0.51077 0.25571 0.51190 0.25404 0.47503 0.16848 0.51999 0.24594 0.52012 0.24796 2.9646 2.8491 -1.0851 4.2525 -64.5151 -61.1557 -61.5892 -0.2715 7.5157 1.9455 -2.0951 1.2643 0.8308 -0.2715 7.5157 1.9455 59.9178 -27.6075 -34.7276 -6.9188 -11.6825 -25.5916 10.7472 -7.9750 -7.7272 -3.1563 -2252.4121 -269.0540 -373.0165 -82.2313 74.3707 -114.2226 54.9304 6.7806 43.3179 -365.5081 -423.9054 -105.7830 6.7137 0.9248 -33.7345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,8,5,7,4,6,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCC3C3CCC3HHHHHHHHHHHHH/rB:;;s1;s3;s2s3s4;s5;s4;s7;s7;s4;s5;s5;s3;s8;s8;s8;s9;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.655859 0.000000 3.696674 2.333236 0.000000 1.454482 2.445513 2.492679 0.000000 4.931977 2.883504 1.467902 3.884855 0.000000 2.435349 1.274359 1.373915 1.549882 2.498899 0.000000 6.003465 4.051926 2.520786 4.859115 1.527402 3.626783 0.000000 2.458246 3.487837 3.112338 1.545774 4.469290 2.566145 5.006540 0.000000 7.374484 5.192584 3.859336 6.284486 2.554626 4.955344 1.517199 6.519382 0.000000 6.011827 4.467331 2.900997 4.811392 2.536542 3.879158 1.357969 4.530654 2.527290 0.000000 2.085401 3.179552 2.744614 1.110006 4.162421 2.177948 5.217239 2.184949 6.584997 5.263229 0.000000 4.836864 2.381804 2.071592 4.069324 1.107153 2.529949 2.174819 4.795490 2.933219 3.165093 4.516714 0.000000 5.520700 3.568197 2.119183 4.477628 1.110397 3.179383 2.161395 5.227018 2.678787 3.329946 4.511558 1.777816 0.000000 4.010953 3.232222 1.021958 2.615833 2.145226 2.072243 2.824494 2.945004 4.175983 2.938896 2.595349 2.992195 2.566267 0.000000 2.638036 4.350165 4.133291 2.166198 5.532484 3.504030 6.089828 1.102801 7.603102 5.566516 2.540534 5.853805 6.232378 3.880160 0.000000 2.773104 3.404462 3.407964 2.191587 4.561470 2.778592 4.932487 1.103840 6.426160 4.343336 3.103345 4.723297 5.477821 3.460854 1.787560 0.000000 3.428522 4.020705 2.940096 2.215592 4.238851 2.907787 4.557805 1.107124 6.057543 3.954860 2.516170 4.797346 4.940232 2.457774 1.790923 1.799517 0.000000 7.763928 5.668749 4.128038 6.619339 2.851705 5.334309 2.179037 6.968351 1.107953 3.248430 6.743162 3.391314 2.532444 4.317786 8.020820 7.034428 6.440577 0.000000 7.501423 5.084412 4.228153 6.574332 2.802883 5.120473 2.175477 6.955366 1.107879 3.267890 6.955278 2.755934 2.924673 4.760749 8.055358 6.777157 6.649218 1.778134 0.000000 8.153271 6.049809 4.685452 7.030493 3.511413 5.780192 2.178456 7.061808 1.102434 2.663439 7.376246 3.894438 3.732337 4.894801 8.130284 6.886046 6.521038 1.790197 1.787782 0.000000 1.002519 2.003349 3.649508 1.981178 4.665121 2.279635 5.785847 3.055662 7.068156 5.922597 2.742208 4.354607 5.286360 4.201556 3.447685 3.099715 3.991952 7.514202 7.054417 7.875873 0.000000 5.212933 4.072886 2.577679 4.004726 2.790090 3.338145 2.148695 3.515100 3.533176 1.095740 4.520941 3.394975 3.697335 2.503159 4.522747 3.316784 2.937980 4.190210 4.192142 3.757078 5.234509 0.000000 7.012803 5.498677 3.991723 5.821434 3.538327 4.952767 2.141410 5.374158 2.771398 1.095298 6.280464 4.110860 4.234696 3.951773 6.356542 5.106385 4.728951 3.526014 3.563776 2.445595 6.931675 1.866897 0.000000 2.8542242 0.6074347 0.5376763 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= 124 124 124 124 124 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 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 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 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= 3741 NPrTT= 18777 LenC2= 3530 LenP2D= 12327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.52D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.825177684014 -478.804537428555 0.020640255459 -479.010630340620 -0.206092912066 -478.998623267436 0.012007073184 -479.088938432812 -0.090315165376 -479.108867514013 -0.019929081201 -479.109258471015 -0.000390957002 -479.109300544594 -0.000042073579 -479.109304089827 -0.000003545233 -479.109361826338 -0.000057736511 -479.109361642444 0.000000183894 -479.109361990903 -0.000000348459 -479.109362001653 -0.000000010750 -479.109362010182 -0.000000008529 -479.109362010448 -0.000000000266 -479.109362010465 -0.000000000017 -479.109362010 16 4.772213220841e+02 -2.194551955634e+03 7.003555535896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16636253e+00 1.12091542e+00 -4.26918201e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024760032 -0.015110948 0.009535521 0.001554920 -0.068541244 0.002679951 0.006101849 -0.018395658 -0.002657847 0.007008284 0.006331049 0.004161420 -0.007523421 -0.003689815 0.007862166 0.002873358 0.071711198 0.003529717 0.006271337 -0.001269819 0.017929492 -0.005204492 0.005142240 -0.010484246 0.011718992 0.001935178 -0.002906582 -0.006806345 0.002891625 -0.020453075 0.007552075 -0.002160657 -0.006274128 -0.005565435 0.010543449 0.000442240 0.001925896 -0.000341897 -0.004709758 -0.004346013 0.006585126 -0.000252735 -0.002594186 0.002116296 0.001445737 0.002585852 -0.005323385 0.000292648 0.005411237 0.005575524 -0.002908648 -0.000596841 0.003091004 0.005576788 0.000815845 -0.003991913 0.004240998 0.001037500 0.000589548 -0.003463804 0.004123608 0.001503529 0.000596498 -0.013499794 -0.002612290 0.000487484 0.011915807 0.003421862 -0.004669835 0.071711198 0.013985031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -479.121147712400 -479.121159544841 -0.000011832441 -479.121159362555 0.000000182285 -479.121159599863 -0.000000237307 -479.121159614370 -0.000000014508 -479.121159617716 -0.000000003346 -479.121159617778 -0.000000000062 -479.121159617786 -0.000000000007 -479.121159618 8 4.767754010560e+02 -2.185325780646e+03 6.959101695990e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751967 -18.743651 -14.044995 -10.011703 -9.963413 -9.949719 -9.930044 -9.903966 -9.898008 -9.896543 -0.967600 -0.913371 -0.863395 -0.744759 -0.696696 -0.646709 -0.630507 -0.581542 -0.545300 -0.507042 -0.475965 -0.445119 -0.431409 -0.425246 -0.405921 -0.390145 -0.372481 -0.363971 -0.361690 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13235 0.85949 0.94489 0.91159 1.11763 1.00187 1.32202 0.41648 0.23623 0.51739 1.13252 0.85921 0.97084 0.86596 1.28303 1.03600 1.05760 0.46332 0.23679 0.38970 1.15914 0.83119 0.82408 0.70023 0.96520 0.99249 1.15952 0.10936 0.16123 0.45861 1.17441 0.81411 0.74094 0.56239 0.80218 0.84815 0.90605 0.08796 0.08621 0.11442 1.17427 0.81421 0.73030 0.67897 0.77215 0.96933 0.91540 0.01822 0.21582 0.15131 1.17456 0.81411 0.79298 0.24953 0.89793 0.83941 0.73932 0.09708 0.05488 0.14556 1.17451 0.81415 0.76326 0.34220 0.87853 0.75033 0.90856 -0.19704 0.18273 -0.09617 1.17427 0.81435 0.72962 0.67111 0.93401 0.91845 0.85365 0.24910 0.20599 0.11464 1.17421 0.81432 0.72372 0.73887 0.87555 0.92242 0.93010 0.14568 0.22519 0.25121 1.17440 0.81423 0.74568 0.61835 0.93639 0.77658 0.91282 0.30303 0.29812 0.13614 0.51420 0.26713 0.50165 0.22753 0.51063 0.26900 0.49434 0.19570 0.50734 0.23999 0.50819 0.25746 0.51004 0.30686 0.50728 0.26821 0.50674 0.26300 0.50966 0.25604 0.46647 0.16577 0.51269 0.25840 0.51251 0.26181 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 O O N C C C C C C C H H H H H H H H H H H H H -0.459927 -0.294984 -0.361037 -0.136808 -0.439976 0.194625 0.478947 -0.665171 -0.801275 -0.715752 0.218671 0.270820 0.220369 0.309961 0.252667 0.234346 0.183103 0.224511 0.230257 0.234301 0.367764 0.228912 0.225677 0.00000 1.42808072e+00 1.39795826e+00 -1.93045636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6298 3.5533 -0.4907 5.1031 -67.6280 -62.2266 -60.9675 -3.9474 4.7377 2.3281 -4.0206 1.3808 2.6399 -3.9474 4.7377 2.3281 83.8165 -28.5534 -32.4821 -4.8504 2.2229 -16.2557 7.7195 -5.9312 -8.9045 -1.3859 -2315.3387 -287.4153 -384.9685 -164.7509 35.0242 -131.2830 71.7502 -0.3133 65.3838 -388.9044 -404.5967 -113.7608 12.8531 1.9715 -36.9923 0 -479.1211596 7.663E-9 1.164E-5 -2.9892356,1.0265628,1.9626727,-2.9347654,3.5223391,1.7308825 C01 [X(C7H13N1O2)] 1.4280807 1.3979583 -0.1930456 @ 0.000035652 -0.000010214 0.000006628 -0.000011840 0.000002145 -0.000011114 0.000029348 0.000007776 0.000008606 -0.000040943 0.000010496 -0.000010528 -0.000016678 -0.000003162 -0.000008217 0.000008368 -0.000022830 0.000022411 -0.000015324 -0.000001008 0.000020275 0.000001758 -0.000009363 -0.000010248 0.000032276 -0.000002632 -0.000004358 0.000001733 0.000009698 -0.000010733 0.000014446 0.000003192 0.000000538 -0.000003315 -0.000000057 0.000000833 0.000002139 -0.000003273 -0.000001675 -0.000013077 0.000000032 -0.000005434 -0.000000415 0.000004298 0.000005513 0.000005480 0.000005402 -0.000003412 0.000001913 0.000010094 0.000000666 -0.000004474 -0.000001917 0.000005373 -0.000004410 -0.000003582 0.000002598 -0.000007667 0.000000433 -0.000001447 -0.000016059 0.000003457 -0.000003745 -0.000005495 -0.000001459 -0.000001526 0.000006583 0.000002475 -0.000001004 130.0804 AuxInfo=1/0/N:10,9,8,5,7,4,6,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCC3C3CCC3HHHHHHHHHHHHH/rB:;;s1;s3;s2s3s4;s5;s4;s7;s7;s4;s5;s5;s3;s8;s8;s8;s9;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000223418 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,9,8,5,7,4,6,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCC3C3CCC3HHHHHHHHHHHHH/rB:;;s1;s3;s2s3s4;s5;s4;s7;s7;s4;s5;s5;s3;s8;s8;s8;s9;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13688.inp" -scrdir="/scratch/" chk=000223418-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 000223418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000113 0.000038 0.042231 0.014387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.422960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.5190600324 126 292 126 39 39 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 0 130.0804 AuxInfo=1/0/N:10,9,8,5,7,4,6,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCC3C3CCC3HHHHHHHHHHHHH/rB:;;s1;s3;s2s3s4;s5;s4;s7;s7;s4;s5;s5;s3;s8;s8;s8;s9;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.655859 0.000000 3.696674 2.333236 0.000000 1.454483 2.445513 2.492678 0.000000 4.931976 2.883504 1.467902 3.884855 0.000000 2.435349 1.274358 1.373915 1.549882 2.498898 0.000000 6.003465 4.051926 2.520786 4.859114 1.527402 3.626783 0.000000 2.458246 3.487837 3.112338 1.545774 4.469290 2.566145 5.006540 0.000000 7.374483 5.192584 3.859336 6.284485 2.554626 4.955343 1.517199 6.519382 0.000000 6.011827 4.467331 2.900997 4.811391 2.536543 3.879158 1.357969 4.530654 2.527290 0.000000 2.085401 3.179552 2.744614 1.110006 4.162421 2.177948 5.217238 2.184949 6.584996 5.263229 0.000000 4.836864 2.381805 2.071592 4.069324 1.107152 2.529949 2.174819 4.795490 2.933219 3.165092 4.516715 0.000000 5.520700 3.568196 2.119182 4.477627 1.110396 3.179382 2.161395 5.227018 2.678787 3.329946 4.511558 1.777816 0.000000 4.010954 3.232222 1.021958 2.615833 2.145227 2.072243 2.824493 2.945004 4.175982 2.938896 2.595349 2.992196 2.566267 0.000000 2.638036 4.350165 4.133292 2.166199 5.532484 3.504030 6.089828 1.102801 7.603102 5.566516 2.540534 5.853806 6.232378 3.880160 0.000000 2.773104 3.404463 3.407964 2.191587 4.561470 2.778592 4.932486 1.103840 6.426160 4.343336 3.103345 4.723297 5.477820 3.460854 1.787561 0.000000 3.428522 4.020704 2.940096 2.215592 4.238851 2.907788 4.557805 1.107124 6.057542 3.954860 2.516170 4.797346 4.940231 2.457774 1.790923 1.799517 0.000000 7.763928 5.668749 4.128038 6.619339 2.851706 5.334309 2.179038 6.968351 1.107952 3.248430 6.743162 3.391313 2.532444 4.317786 8.020821 7.034428 6.440577 0.000000 7.501423 5.084412 4.228153 6.574332 2.802883 5.120473 2.175477 6.955366 1.107879 3.267890 6.955278 2.755933 2.924673 4.760749 8.055359 6.777157 6.649218 1.778134 0.000000 8.153271 6.049809 4.685452 7.030493 3.511414 5.780192 2.178457 7.061809 1.102434 2.663439 7.376246 3.894438 3.732337 4.894801 8.130285 6.886046 6.521038 1.790197 1.787782 0.000000 1.002518 2.003349 3.649509 1.981179 4.665121 2.279636 5.785848 3.055662 7.068156 5.922598 2.742208 4.354608 5.286360 4.201557 3.447685 3.099715 3.991952 7.514203 7.054418 7.875874 0.000000 5.212933 4.072887 2.577680 4.004726 2.790091 3.338145 2.148695 3.515100 3.533176 1.095740 4.520942 3.394975 3.697334 2.503159 4.522748 3.316784 2.937980 4.190210 4.192143 3.757078 5.234510 0.000000 7.012802 5.498677 3.991723 5.821433 3.538327 4.952766 2.141410 5.374158 2.771398 1.095298 6.280463 4.110859 4.234696 3.951773 6.356542 5.106384 4.728951 3.526014 3.563776 2.445595 6.931675 1.866897 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:10,9,8,5,7,4,6,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCC3C3CCC3HHHHHHHHHHHHH/rB:;;s1;s3;s2s3s4;s5;s4;s7;s7;s4;s5;s5;s3;s8;s8;s8;s9;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8542238 0.6074348 0.5376764 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= 3741 NPrTT= 18777 LenC2= 3530 LenP2D= 12327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.52D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.843802677737 -478.780839473638 0.062963204099 -479.009213605542 -0.228374131904 -479.009499483558 -0.000285878016 -479.087564634674 -0.078065151116 -479.120665597056 -0.033100962382 -479.121016672105 -0.000351075049 -479.121090223214 -0.000073551109 -479.121093214254 -0.000002991040 -479.121149749927 -0.000056535673 -479.121149311826 0.000000438101 -479.121149968893 -0.000000657066 -479.121149954335 0.000000014557 -479.121149976800 -0.000000022465 -479.121149977339 -0.000000000539 -479.121149977355 -0.000000000015 -479.121149977353 0.000000000002 -479.121149977 17 4.767754613268e+02 -2.185325924588e+03 6.959102532511e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33077168. 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= 8001 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= 4.71D-15 1.39D-09 XBig12= 1.33D+02 5.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 4.77D+01 1.11D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 7.87D-02 2.80D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 2.46D-05 5.03D-04. 33 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 1.32D-09 3.28D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 4.94D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.886 -2.473 91.993 4.188 0.007 66.878 148.913 -1.046 171.556 15.487 8.844 120.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT653.100S Sun Dec 3 13:22:00 2017 -18.75196 -18.74366 -14.04499 -10.01170 -9.96341 -9.94972 -9.93004 -9.90397 -9.89800 -9.89654 -0.96760 -0.91337 -0.86339 -0.74476 -0.69669 -0.64671 -0.63050 -0.58154 -0.54530 -0.50704 -0.47596 -0.44512 -0.43141 -0.42524 -0.40592 -0.39014 -0.37248 -0.36397 -0.36169 -0.35354 -0.34030 -0.33271 -0.32674 -0.31677 -0.27518 -0.23982 -0.23122 -0.22187 -0.20806 -0.03595 -0.03074 0.03829 0.06629 0.08641 0.09107 0.10102 0.11184 0.11610 0.12831 0.13975 0.14802 0.15533 0.16351 0.16450 0.17188 0.17686 0.18798 0.18961 0.21107 0.21381 0.23143 0.24261 0.24671 0.26610 0.27352 0.27734 0.30565 0.32288 0.32891 0.33791 0.35688 0.36368 0.36973 0.37989 0.39850 0.41076 0.41945 0.44589 0.46216 0.48391 0.50004 0.53636 0.56298 0.59875 0.60456 0.62572 0.63913 0.70646 0.74471 0.77754 0.79930 0.81144 0.84901 0.86358 0.87064 0.89788 0.93246 0.94975 0.95782 0.97905 0.99526 1.03056 1.04941 1.06926 1.08281 1.11400 1.12437 1.14523 1.16575 1.20114 1.23864 1.28158 1.31691 1.43518 1.63329 1.69389 22.37223 22.40729 22.55694 22.58708 22.61712 22.62310 22.68492 31.47023 41.50672 41.54067 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 O O N C C C C C C C H H H H H H H H H H H H H -0.459895 -0.294952 -0.360929 -0.136952 -0.440196 0.194619 0.478970 -0.665156 -0.801245 -0.715736 0.218707 0.270897 0.220402 0.309933 0.252672 0.234343 0.183099 0.224503 0.230254 0.234283 0.367782 0.228913 0.225684 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.092113 -0.294952 -0.050996 0.081755 0.051103 0.194619 0.478970 0.004958 -0.112204 -0.261139 0.00000 1.61976651e+00 7.85579849e-01 8.89170739e-01 1.07886309e+02 -2.47337498e+00 9.19932156e+01 4.18763682e+00 7.05110390e-03 6.68776897e+01 -15.1306 -4.5037 -0.0007 -0.0006 0.0002 3.5376 27.5874 46.5073 59.4068 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 26.3113 46.2364 59.3313 65.4953 164.4035 201.9205 215.5779 235.5379 280.8889 319.0620 350.5505 402.9989 418.9274 445.2787 487.9912 539.2886 599.6060 627.6418 691.2431 714.5506 809.3240 855.6768 896.7327 940.2107 949.1420 984.8606 999.8621 1020.8815 1056.4566 1071.8504 1083.1766 1125.9146 1219.5475 1237.0989 1243.6365 1263.7579 1315.8087 1360.6105 1381.2790 1386.6707 1396.3695 1420.1542 1455.3992 1459.0654 1463.8213 1473.8736 1474.9911 1509.2737 1611.7047 1678.8101 2960.2435 2967.5629 2967.8427 2983.2341 3030.6209 3039.0136 3080.8295 3095.8443 3098.8904 3106.2029 3201.3149 3378.7877 3544.4712 3.5317 3.4212 4.1102 4.1301 1.0524 2.1283 2.1754 1.4535 4.1473 3.4178 5.2955 2.8863 2.1937 2.1851 1.1907 2.3361 1.5836 2.9602 1.0669 3.5748 3.2373 2.8719 2.3163 1.3523 1.8887 1.5597 1.4494 1.9154 2.3817 2.1618 2.8480 2.1689 1.3989 1.2551 1.7317 1.9069 1.2343 1.6139 1.3499 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