Gaussian 09 GINC-KIMIK2067 CBGUSER 000266277 EM64L-G09RevD.01 4-Mar-2018 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 180.11919999999992 0 1 AuxInfo=1/0/N:14,9,10,13,7,11,6,12,8,5,4,3,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,12.2/rA:28OON2NCC3CC3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s1s6;s2s6;s5;s5;s3s8;s4s6;s3s12;s11;s7;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15730.inp" -scrdir="/scratch/" chk=000266277.chk nprocshared=4 mem=3GB #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 000266277 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 12 13 14 14 14 5 7 5 8 11 13 12 27 28 9 10 7 8 12 15 16 11 17 18 19 20 21 22 14 13 23 24 25 26 1.4229 1.4464 1.4777 1.365 1.3489 1.3554 1.4153 1.0105 1.0124 1.5156 1.5166 1.4968 1.4011 1.414 1.1082 1.1063 1.4307 1.1005 1.1025 1.0951 1.0985 1.098 1.097 1.4912 1.417 1.0932 1.0999 1.1003 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 12 12 27 1 1 1 2 2 9 7 7 8 1 1 1 6 6 15 2 2 6 5 5 5 17 17 18 5 5 5 20 20 21 3 3 8 4 4 6 3 3 12 11 11 11 24 24 25 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 8 13 27 28 28 2 9 10 9 10 10 8 12 12 6 15 16 15 16 16 6 11 11 17 18 19 18 19 19 20 21 22 21 22 22 8 14 14 6 13 13 12 23 23 24 25 26 25 26 26 116.4687 117.3321 119.5568 116.0115 115.3363 111.2183 108.2866 105.474 113.5172 104.0675 108.1311 116.7193 118.8331 123.3552 117.8112 111.0153 101.1311 108.6208 112.9104 112.1978 110.3687 122.711 116.392 120.8945 110.6599 110.5604 112.2536 106.9051 108.5481 107.7164 112.1659 111.152 111.1406 106.4492 107.685 108.017 120.2748 118.9001 120.8233 121.3232 120.2255 118.2941 123.1478 115.6678 121.183 111.2476 111.7147 110.6399 108.3286 107.4667 107.2566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 5 5 13 13 11 11 27 27 28 28 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 8 8 8 12 12 12 7 7 12 12 7 7 8 8 2 2 6 6 3 3 3 8 8 8 4 4 6 6 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 5 5 5 7 7 7 5 5 5 8 8 11 11 13 13 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 2 9 10 6 15 16 1 9 10 6 11 8 14 12 23 6 13 6 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 15 16 1 15 16 2 11 2 11 4 13 4 13 3 14 3 14 24 25 26 24 25 26 3 23 3 23 59.536 170.4585 -60.546 -45.8633 -165.9039 77.9525 -41.5837 -153.4526 81.8118 13.4497 -167.1137 0.5489 -178.9662 0.5905 -178.9744 31.3418 -153.2928 163.9219 -20.7127 -140.7399 -22.488 97.8196 -26.8483 91.4036 -148.2888 92.1838 -149.5643 -29.2567 69.1646 -171.7917 -51.448 -51.0056 68.0382 -171.6181 -167.8242 -48.7805 71.5632 13.7224 126.4832 -108.0264 -166.0289 -53.2682 72.2223 1.1088 -178.3031 -179.126 1.4621 -5.1519 179.3958 175.0944 -0.358 178.9481 -1.5462 -1.6043 177.9013 -147.5322 -26.3324 93.0883 32.9555 154.1553 -86.424 -176.1924 3.3491 -0.6884 178.8531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5996 LenP2D= 20520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.04D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00187 0.00239 0.00652 0.01038 0.01301 0.01454 0.01512 0.01642 0.01841 0.01879 0.01966 0.02027 0.02172 0.02250 0.05150 0.05427 0.05643 0.05837 0.05875 0.05920 0.07300 0.07380 0.07627 0.08782 0.10008 0.11772 0.12496 0.15117 0.15768 0.15924 0.15969 0.15995 0.16001 0.16003 0.16015 0.16040 0.16118 0.16150 0.16409 0.16574 0.19951 0.21283 0.23110 0.24372 0.24791 0.24958 0.25075 0.25340 0.30842 0.31169 0.32072 0.32844 0.32987 0.33341 0.33381 0.33513 0.33623 0.33630 0.33703 0.33748 0.33908 0.34003 0.34216 0.34432 0.34641 0.36679 0.38653 0.39675 0.41492 0.42247 0.42904 0.44343 0.45698 0.45917 0.49040 0.53113 0.54181 RFO step: Lambda=-4.63685531D-08. 1 2 3 0.00089828 0.00000231 0.00000000 0.00000332 0.00000242 0.00000242 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.76786 2.78559 2.83656 2.66103 2.57687 2.56937 2.64205 1.91766 1.91952 2.87727 2.90987 2.86308 2.67306 2.69429 2.09073 2.10462 2.69304 2.08283 2.08144 2.08391 2.08495 2.08375 2.08616 2.85487 2.68911 2.07454 2.08997 2.08097 2.09048 1.98024 2.01579 2.08948 2.13434 2.09082 2.05747 1.91300 1.85113 1.96449 1.83987 1.89384 1.99655 2.09934 2.12477 2.05836 1.95010 1.81416 1.92081 1.93687 1.95017 1.88614 2.12638 2.04137 2.11523 1.91853 1.90862 1.92310 1.90244 1.90822 1.90272 1.95030 1.91072 1.91739 1.88221 1.90281 1.89949 2.09352 2.07219 2.11747 2.11796 2.11121 2.05397 2.15545 2.03027 2.09746 1.94573 1.90029 1.94419 1.90892 1.85934 1.90464 1.07853 3.05673 -1.03080 -0.78431 -2.87411 1.39288 -0.78657 -2.77206 1.36501 0.24618 -2.91702 -0.00305 -3.14099 0.01501 -3.12967 -0.07263 3.07957 3.10539 -0.02559 -3.00064 -0.91269 1.17840 -0.97243 1.11552 -3.07658 1.10661 -3.08864 -0.99755 1.15438 -3.04485 -0.95993 -0.96590 1.11806 -3.08021 -3.01428 -0.93032 1.15460 0.21527 2.23124 -1.94548 -2.88486 -0.86889 1.23757 0.04673 -3.07236 -3.13477 0.02933 -0.04774 3.08358 3.13437 -0.01749 -3.13957 -0.00172 -0.01943 3.11842 -2.14589 -0.03837 2.06286 0.99940 3.10692 -1.07503 3.12699 -0.01139 -0.00437 3.14043 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00013 -0.00033 -0.00019 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00006 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00009 0.00007 0.00006 0.00004 0.00005 0.00012 0.00002 0.00000 -0.00016 0.00001 0.00009 0.00005 -0.00002 -0.00006 0.00009 0.00015 -0.00001 0.00013 -0.00003 -0.00017 -0.00006 -0.00005 0.00012 -0.00007 0.00009 0.00002 -0.00014 0.00004 -0.00001 0.00000 -0.00004 0.00011 -0.00016 0.00006 -0.00001 0.00004 0.00000 0.00005 -0.00005 0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00005 -0.00002 -0.00034 -0.00032 -0.00036 0.00071 0.00067 0.00069 -0.00041 -0.00043 -0.00054 0.00071 0.00065 0.00002 0.00022 0.00006 -0.00005 0.00475 0.00436 -0.00174 -0.00212 -0.00133 -0.00122 -0.00129 -0.00130 -0.00119 -0.00126 -0.00115 -0.00104 -0.00111 -0.00004 0.00008 0.00010 -0.00003 0.00009 0.00011 -0.00013 -0.00001 0.00001 -0.00039 -0.00032 -0.00054 -0.00067 -0.00061 -0.00083 -0.00027 -0.00021 0.00000 0.00007 -0.00008 0.00029 -0.00036 0.00001 -0.00002 -0.00023 -0.00008 -0.00029 -0.00011 -0.00015 -0.00015 0.00010 0.00006 0.00006 0.00029 0.00041 -0.00008 0.00004 0.00003 0.00000 0.00010 0.00008 -0.00003 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00008 0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00007 0.00000 -0.00005 0.00002 0.00003 0.00003 -0.00006 -0.00015 0.00002 0.00010 0.00012 -0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00012 -0.00005 0.00003 0.00010 0.00002 -0.00001 -0.00002 0.00004 -0.00005 -0.00002 0.00012 -0.00003 -0.00001 -0.00001 0.00002 -0.00017 0.00011 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00007 0.00004 0.00004 -0.00004 -0.00007 -0.00003 -0.00001 0.00011 0.00013 0.00014 0.00000 -0.00019 -0.00016 -0.00009 0.00003 0.00018 0.00009 -0.00016 0.00006 0.00016 -0.00030 -0.00010 0.00025 0.00187 0.00136 -0.00070 -0.00120 -0.00016 -0.00024 -0.00019 -0.00025 -0.00033 -0.00028 -0.00005 -0.00013 -0.00009 -0.00082 -0.00090 -0.00092 -0.00084 -0.00093 -0.00094 -0.00103 -0.00111 -0.00113 0.00005 -0.00008 0.00004 -0.00005 -0.00018 -0.00006 0.00013 -0.00009 0.00023 0.00001 -0.00034 0.00015 -0.00044 0.00005 -0.00032 0.00014 -0.00011 0.00035 0.00177 0.00172 0.00179 0.00131 0.00126 0.00133 0.00048 0.00012 0.00000 -0.00036 0.00020 -0.00013 -0.00023 -0.00011 -0.00007 0.00002 -0.00006 -0.00004 -0.00004 -0.00003 0.00003 0.00001 -0.00007 0.00003 0.00006 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00006 0.00001 0.00004 0.00006 0.00014 -0.00004 -0.00015 -0.00014 0.00011 0.00021 0.00002 -0.00001 -0.00002 0.00004 0.00015 -0.00013 0.00008 0.00001 -0.00007 -0.00004 -0.00006 0.00010 -0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00005 0.00006 0.00001 0.00006 0.00003 0.00003 -0.00006 0.00001 0.00003 -0.00003 -0.00001 -0.00004 0.00006 0.00000 -0.00001 -0.00006 -0.00007 0.00004 0.00009 -0.00021 -0.00018 -0.00036 0.00052 0.00051 0.00059 -0.00039 -0.00025 -0.00045 0.00056 0.00070 0.00017 -0.00008 -0.00003 0.00020 0.00662 0.00573 -0.00244 -0.00332 -0.00148 -0.00146 -0.00148 -0.00154 -0.00152 -0.00154 -0.00120 -0.00117 -0.00120 -0.00086 -0.00083 -0.00083 -0.00087 -0.00084 -0.00084 -0.00116 -0.00113 -0.00113 -0.00033 -0.00040 -0.00049 -0.00073 -0.00079 -0.00089 -0.00014 -0.00030 0.00023 0.00008 -0.00042 0.00044 -0.00080 0.00006 -0.00034 -0.00009 -0.00020 0.00006 0.00166 0.00157 0.00165 0.00141 0.00132 0.00139 0.00077 0.00054 -0.00008 -0.00032 2.76807 2.78546 2.83634 2.66091 2.57680 2.56939 2.64199 1.91762 1.91948 2.87725 2.90989 2.86309 2.67299 2.69432 2.09079 2.10461 2.69306 2.08283 2.08143 2.08390 2.08491 2.08373 2.08614 2.85491 2.68911 2.07452 2.08998 2.08096 2.09045 1.98026 2.01585 2.08948 2.13437 2.09089 2.05761 1.91297 1.85098 1.96435 1.83997 1.89406 1.99656 2.09934 2.12475 2.05840 1.95025 1.81402 1.92089 1.93688 1.95009 1.88610 2.12632 2.04147 2.11520 1.91856 1.90862 1.92308 1.90244 1.90820 1.90271 1.95028 1.91065 1.91734 1.88227 1.90282 1.89954 2.09355 2.07222 2.11742 2.11797 2.11124 2.05394 2.15544 2.03023 2.09751 1.94573 1.90029 1.94413 1.90885 1.85938 1.90473 1.07832 3.05655 -1.03117 -0.78379 -2.87359 1.39348 -0.78696 -2.77231 1.36456 0.24673 -2.91631 -0.00288 -3.14107 0.01498 -3.12948 -0.06602 3.08529 3.10296 -0.02892 -3.00212 -0.91415 1.17691 -0.97397 1.11400 -3.07812 1.10541 -3.08981 -0.99874 1.15352 -3.04567 -0.96076 -0.96677 1.11722 -3.08105 -3.01543 -0.93144 1.15347 0.21494 2.23085 -1.94597 -2.88559 -0.86968 1.23668 0.04659 -3.07266 -3.13454 0.02941 -0.04816 3.08402 3.13357 -0.01743 -3.13991 -0.00180 -0.01962 3.11848 -2.14423 -0.03680 2.06451 1.00081 3.10824 -1.07364 3.12777 -0.01086 -0.00446 3.14010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.006635 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.008358e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 12 13 14 14 14 5 7 5 8 11 13 12 27 28 9 10 7 8 12 15 16 11 17 18 19 20 21 22 14 13 23 24 25 26 1.4647 1.4741 1.501 1.4082 1.3636 1.3597 1.3981 1.0148 1.0158 1.5226 1.5398 1.5151 1.4145 1.4258 1.1064 1.1137 1.4251 1.1022 1.1015 1.1028 1.1033 1.1027 1.1039 1.5107 1.423 1.0978 1.106 1.1012 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 11 12 12 27 1 1 1 2 2 9 7 7 8 1 1 1 6 6 15 2 2 6 5 5 5 17 17 18 5 5 5 20 20 21 3 3 8 4 4 6 3 3 12 11 11 11 24 24 25 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 8 13 27 28 28 2 9 10 9 10 10 8 12 12 6 15 16 15 16 16 6 11 11 17 18 19 18 19 19 20 21 22 21 22 22 8 14 14 6 13 13 12 23 23 24 25 26 25 26 26 113.4594 115.4963 119.7184 122.2886 119.7954 117.8844 109.607 106.0622 112.557 105.4166 108.5092 114.3936 120.2834 121.7404 117.9352 111.7324 103.9434 110.0543 110.9747 111.7363 108.0679 121.8326 116.9618 121.1937 109.9234 109.3561 110.1855 109.0016 109.3327 109.0178 111.7437 109.4759 109.8581 107.8424 109.0229 108.8326 119.9499 118.7275 121.3223 121.3502 120.9634 117.6838 123.4981 116.3261 120.1755 111.482 108.8788 111.3938 109.373 106.5323 109.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 7 5 5 5 8 8 8 5 5 13 13 11 11 27 27 28 28 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 8 8 8 12 12 12 7 7 12 12 7 7 8 8 2 2 6 6 3 3 3 8 8 8 4 4 6 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 5 5 5 7 7 7 5 5 5 8 8 11 11 13 13 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 2 9 10 6 15 16 1 9 10 6 11 8 14 12 23 6 13 6 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 15 16 1 15 16 2 11 2 11 4 13 4 13 3 14 3 14 24 25 26 24 25 26 3 23 3 61.7953 175.1377 -59.0607 -44.9379 -164.6742 79.8063 -45.0673 -158.8272 78.2093 14.1048 -167.1328 -0.1746 -179.9658 0.8602 -179.317 -4.1615 176.4461 177.9259 -1.4665 -171.9238 -52.2935 67.5172 -55.7159 63.9143 -176.2749 63.4039 -176.9659 -57.1551 66.1409 -174.457 -55.0001 -55.3421 64.06 -176.4831 -172.7053 -53.3032 66.1537 12.3342 127.8409 -111.4677 -165.2905 -49.7838 70.9077 2.6774 -176.0331 -179.609 1.6805 -2.7353 176.6763 179.5864 -1.002 -179.884 -0.0984 -1.1132 178.6724 -122.9506 -2.1983 118.1934 57.2613 178.0136 -61.5948 179.1634 -0.6529 -0.2506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,9,10,13,7,11,6,12,8,5,4,3,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,12.2/rA:28OON2NCC3CC3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s1s6;s2s6;s5;s5;s3s8;s4s6;s3s12;s11;s7;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351162 0.000000 4.990076 3.617315 0.000000 4.380553 4.888431 3.713884 0.000000 1.422945 1.477718 4.828173 5.130326 0.000000 2.425934 2.427655 2.830546 2.466353 2.818971 0.000000 1.446355 2.865354 4.326076 2.975044 2.439534 1.496814 0.000000 2.711504 1.365020 2.410811 3.720500 2.428834 1.401118 2.495273 0.000000 2.339320 2.359931 5.944787 6.485931 1.515556 4.157241 3.694623 3.596677 0.000000 2.459092 2.424585 5.260476 5.404217 1.516615 3.375216 2.997198 3.112546 2.581461 0.000000 4.130365 2.376176 1.348868 4.207737 3.718209 2.463412 3.822347 1.430659 4.716729 4.257352 0.000000 3.756755 3.686085 2.438335 1.415255 4.224737 1.413971 2.562643 2.410619 5.563386 4.623159 2.795678 0.000000 4.834651 4.100749 1.355429 2.455584 5.015510 2.430347 3.834013 2.739353 6.282933 5.396718 2.336745 1.416996 0.000000 5.007550 2.802316 2.446918 5.698619 4.262046 3.828204 5.034040 2.541031 4.906287 4.792802 1.491224 4.286682 3.697305 0.000000 1.984679 3.706074 4.876434 2.949471 3.279701 2.181761 1.108210 3.289223 4.285475 4.008573 4.520979 2.883658 4.218634 5.770470 0.000000 2.082721 3.493184 4.870031 3.118385 2.843890 2.171552 1.106315 3.169315 4.176599 2.832681 4.441497 2.992234 4.285986 5.654804 1.818110 0.000000 3.215934 2.366948 5.869871 7.024377 2.164496 4.588975 4.447135 3.711630 1.100537 3.112546 4.555902 5.942149 6.436058 4.410102 5.091343 4.991879 0.000000 2.353626 2.882528 6.230606 6.534713 2.164711 4.334103 3.754822 3.937946 1.102480 3.463003 5.076987 5.693695 6.478445 5.351765 4.067920 4.407374 1.769825 0.000000 2.936290 3.285615 6.881114 7.193765 2.180180 4.961851 4.297829 4.509141 1.095090 2.700020 5.660469 6.374742 7.172036 5.828703 4.888068 4.557744 1.782455 1.774675 0.000000 2.835040 2.631677 4.659022 4.700653 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2.201618 2.826267 2.735573 2.833242 3.526354 1.103309 3.885824 3.858948 4.632962 4.684268 3.826842 2.404513 3.820405 4.341624 3.851262 0.000000 3.436160 2.737822 5.585885 6.225847 2.172372 4.113266 4.001859 3.580689 2.777330 1.102674 4.495677 5.322285 5.910425 4.759104 5.057930 3.902587 2.616166 3.798717 3.077098 1.782892 0.000000 2.725915 3.431178 6.239715 5.784614 2.178226 4.017485 3.276526 4.071006 2.882189 1.103946 5.310545 5.231056 6.193240 5.955491 4.189176 2.891997 3.309594 3.847718 2.681152 1.797217 1.794570 0.000000 5.894800 5.251398 2.092298 2.705726 6.118985 3.441803 4.751969 3.846802 7.463175 6.386600 3.326254 2.191027 1.097797 4.566567 4.939427 5.113464 7.842394 7.508390 8.242473 5.578946 6.926761 7.171577 0.000000 5.188915 2.805825 3.230883 6.236014 4.151441 4.219368 5.310874 2.871152 4.778763 4.429441 2.174675 4.855962 4.400201 1.105962 6.166692 5.814934 4.369344 5.035956 5.788418 4.318898 4.100366 5.527125 5.269696 0.000000 6.121083 3.929026 2.527512 6.150972 5.403512 4.611936 5.968051 3.450257 6.132679 5.858006 2.138120 4.792413 3.886209 1.101204 6.626374 6.590316 5.882424 6.163687 7.191309 5.569710 5.727033 6.955370 4.506377 1.801054 0.000000 5.077171 2.863222 3.202790 6.222742 4.334984 4.225537 5.301900 2.898197 4.748623 5.154868 2.173781 4.846956 4.378476 1.106234 5.914798 6.089316 4.508136 4.602486 5.847359 5.180474 5.061056 6.202309 5.241579 1.772904 1.798543 0.000000 4.082985 5.110259 4.562380 1.014781 5.011486 2.707003 2.633872 4.103707 6.369394 5.190009 4.859428 2.121384 3.384633 6.358514 2.347420 2.578948 7.157006 6.495179 6.707602 4.503546 6.165664 5.438520 3.717603 6.782137 6.897978 6.789064 0.000000 5.392520 5.807265 4.013109 1.015767 6.107524 3.376215 3.967025 4.529353 7.510818 6.296961 4.780836 2.097108 2.656796 6.263745 3.784151 4.061797 8.170188 7.582774 8.021919 5.480230 7.133464 6.748127 2.474646 6.835900 6.532997 6.808228 1.739464 0.000000 1.0214461 0.6068608 0.4190996 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5987 LenP2D= 20439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.05D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.309496421096 -648.393781223797 -0.084284802701 -648.548997583253 -0.155216359456 -648.556578693303 -0.007581110050 -648.568007820109 -0.011429126806 -648.568987139511 -0.000979319402 -648.569018484506 -0.000031344995 -648.569025088928 -0.000006604422 -648.569011404874 0.000013684054 -648.569011216136 0.000000188738 -648.569011779322 -0.000000563185 -648.569011875800 -0.000000096478 -648.569011898360 -0.000000022560 -648.569011898613 -0.000000000253 -648.569011898683 -0.000000000070 -648.569011898697 -0.000000000014 -648.569011899 16 6.460723198438e+02 -3.396092177396e+03 1.160071862145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.01428902e-01 1.35693556e+00 8.94798471e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013015380 0.014061407 -0.016037469 0.012945991 -0.020684597 -0.002732676 -0.008576180 -0.001570754 0.000484409 0.003192388 -0.007025616 -0.006956490 0.003846330 -0.008412049 -0.005824676 -0.004020949 0.002315552 0.001225376 0.000408953 0.009624825 0.000219960 -0.022037285 -0.007566604 0.001478929 0.011622713 -0.005023734 -0.005030094 0.001529453 0.000435949 0.012021271 0.004721454 0.005954517 0.001342316 -0.009250722 0.004746407 0.006040483 -0.000319018 0.000586842 -0.000417205 0.003187589 -0.010749656 0.002560281 -0.004887980 0.002775255 0.005181275 -0.004431887 0.005545853 0.002011130 -0.000891973 -0.001152725 0.003619810 -0.003169715 0.001647818 0.001176931 0.004345823 0.002059935 0.003248679 -0.004449771 0.000991171 0.000211136 0.001817861 -0.003517132 -0.000948624 0.004052931 0.003420370 -0.001083614 -0.002469529 0.002630171 0.000280165 0.002787683 -0.000372620 -0.000492382 -0.003251006 0.002162288 0.000312841 0.001624447 -0.002105531 -0.004250350 0.008947546 0.009318431 -0.001016920 -0.010290524 -0.000095775 0.003375508 0.022037285 0.006409799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.580129131561 -648.580147416798 -0.000018285237 -648.580146940272 0.000000476526 -648.580147595089 -0.000000654817 -648.580147609532 -0.000000014443 -648.580147615855 -0.000000006323 -648.580147616004 -0.000000000149 -648.580147616021 -0.000000000017 -648.580147616014 0.000000000007 -648.580147616 9 6.454788116150e+02 -3.378399896077e+03 1.151684569831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788087 -18.780427 -14.017417 -13.983850 -10.017478 -9.965986 -9.961102 -9.956312 -9.923329 -9.919252 -9.915598 -9.900001 -9.890886 -9.871625 -0.989626 -0.929121 -0.861384 -0.833830 -0.748447 -0.705843 -0.682666 -0.647899 -0.634753 -0.615974 -0.576648 -0.544661 -0.512081 -0.490877 -0.488068 -0.448804 -0.437323 -0.429898 -0.420406 -0.407278 -0.388004 -0.380753 -0.370513 -0.362968 -0.347922 -0.340858 -0.337974 -0.333851 -0.328962 -0.320073 -0.310778 -0.296783 -0.280613 -0.267666 -0.230922 -0.205943 -0.188635 -0.173216 -0.040383 -0.015801 0.026803 0.054418 0.064684 0.083242 0.091410 0.098696 0.109713 0.115642 0.118776 0.123620 0.134859 0.148491 0.158657 0.159839 0.168080 0.170019 0.176186 0.187699 0.189682 0.190136 0.200775 0.210228 0.212767 0.215688 0.221665 0.250293 0.263359 0.271831 0.273026 0.280647 0.293384 0.303926 0.309199 0.310767 0.315097 0.324478 0.338494 0.339394 0.347667 0.361603 0.375662 0.381151 0.391003 0.395302 0.406700 0.415491 0.417311 0.423198 0.434412 0.453633 0.481876 0.485350 0.493670 0.521381 0.532405 0.537446 0.584620 0.591848 0.600093 0.651290 0.669896 0.690357 0.701415 0.757758 0.759567 0.794455 0.811338 0.834415 0.847496 0.863920 0.906772 0.914838 0.925967 0.953917 0.969477 0.988244 0.999736 1.002178 1.040725 1.064612 1.073767 1.087073 1.090366 1.098664 1.112665 1.132715 1.133697 1.151749 1.163392 1.179984 1.219817 1.244358 1.267391 1.307400 1.329236 1.373368 1.431013 1.460661 1.714047 1.859417 22.334079 22.468442 22.565900 22.581178 22.611109 22.630620 22.639129 22.654604 22.692017 22.760917 31.487786 31.546014 41.533931 41.597243 29.115358 29.116841 22.047206 22.046372 15.962595 15.957873 15.954203 15.955918 15.955050 15.953191 15.954468 15.955198 15.954634 15.955784 2.331362 2.680418 1.802153 1.935033 1.661852 1.700885 1.689288 1.544914 1.527996 1.572819 1.631180 1.644313 1.563568 1.513996 1.598786 1.581895 1.225888 1.425659 1.336073 1.421561 1.307288 1.261617 1.260023 1.097152 1.156968 1.377410 1.543448 1.138636 1.236145 1.209686 1.754747 1.910376 1.709322 1.905926 2.320725 1.762284 1.953580 1.559741 1.734667 1.706198 1.727355 1.902470 2.000114 1.349990 1.366842 1.784013 1.341038 1.214822 1.413401 1.422391 1.681668 1.567787 1.088605 1.294683 1.153867 1.435439 1.319916 1.530886 1.401083 1.495488 1.317563 1.150930 1.332297 1.326111 1.929687 1.726545 1.283177 1.665295 1.386118 1.714052 1.354971 1.359363 1.575579 1.655657 1.362823 1.155776 1.517109 2.394406 1.616649 2.247239 2.399864 1.928994 1.973434 1.990266 2.094888 2.391361 2.195765 2.061899 2.220973 2.575609 1.825809 1.795474 2.047546 1.733092 1.912733 2.036778 3.033783 3.068467 2.479423 2.198200 2.314216 2.068375 2.343782 2.256116 2.508078 2.654016 2.619258 2.871072 2.760042 2.725782 3.060709 3.085984 2.897745 3.005605 2.769258 2.957956 2.753266 2.858707 2.682990 2.657232 2.761007 2.680617 2.754449 2.692487 2.696412 2.702248 2.635320 2.882946 3.016763 2.756661 2.928311 2.835373 2.836332 2.833523 2.989394 3.076082 3.588370 3.866618 5.236100 5.450708 57.410326 57.410544 57.408051 57.410929 57.379524 57.397395 57.397344 57.396693 57.390764 57.388465 80.071071 80.068679 105.843472 105.842806 6.454788116150D+02 PT2264.300S Sun Mar 4 04:33:05 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.241569 -0.268898 0.002020 -0.630991 0.371862 0.169142 -0.422556 0.145813 -0.771022 -0.741475 0.025091 0.219322 -0.522801 -0.767712 0.228828 0.227950 0.243473 0.255025 0.221704 0.244403 0.248333 0.234988 0.235349 0.235577 0.241786 0.233646 0.287719 0.294992 0.00000 -9.96599 -9.96110 -9.95631 -9.92333 -9.91925 -9.91560 -9.90000 -9.89089 -9.87163 -0.98963 -0.92912 -0.86138 -0.83383 -0.74845 -0.70584 -0.68267 -0.64790 -0.63475 -0.61597 -0.57665 -0.54466 -0.51208 -0.49088 -0.48807 -0.44880 -0.43732 -0.42990 -0.42041 -0.40728 -0.38800 -0.38075 -0.37051 -0.36297 -0.34792 -0.34086 -0.33797 -0.33385 -0.32896 -0.32007 -0.31078 -0.29678 -0.28061 -0.26767 -0.23092 -0.20594 -0.18863 -0.17322 -0.04038 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13242 0.85930 0.94818 0.91874 1.09205 1.08774 1.22700 0.31020 0.26290 0.40494 1.13238 0.85926 0.94603 0.92833 0.96622 1.15360 1.29785 0.17296 0.35301 0.46142 1.15976 0.83033 0.88880 0.74347 1.04593 1.04864 0.82814 0.10270 0.08858 0.28262 1.15901 0.83144 0.80770 0.76343 0.98004 0.94961 1.22930 0.21228 0.19154 0.57532 1.17469 0.81384 0.76998 0.42339 0.81837 0.70095 0.89151 0.01049 0.02886 0.06882 1.17421 0.81404 0.74240 0.34189 0.89490 0.89788 0.85001 -0.05701 -0.06253 0.26139 1.17435 0.81411 0.73668 0.67095 0.76216 0.89706 0.94809 0.08429 0.13676 0.19191 1.17440 0.81376 0.76465 0.37592 0.78258 0.94132 0.82431 -0.04374 0.00599 0.20043 1.17420 0.81425 0.72731 0.69887 0.87994 0.92576 0.92636 0.15393 0.19795 0.21644 1.17421 0.81429 0.72662 0.68331 0.93364 0.93493 0.85854 0.22034 0.22987 0.12894 1.17433 0.81404 0.75664 0.36557 0.85537 0.91340 0.80933 0.06902 -0.01896 0.22928 1.17438 0.81395 0.75901 0.37918 0.93391 0.84052 0.79790 -0.12372 -0.06592 0.18408 1.17428 0.81418 0.75064 0.51364 0.93277 0.85937 0.83182 0.17505 0.21547 0.25732 1.17420 0.81430 0.72563 0.70756 0.94480 0.86414 0.92312 0.22472 0.15838 0.21978 0.51146 0.24968 0.51200 0.27538 0.50728 0.27062 0.50652 0.24207 0.50800 0.27382 0.51033 0.24779 0.50740 0.25255 0.50728 0.26397 0.51612 0.25617 0.50745 0.26751 0.50741 0.25021 0.50710 0.26076 0.49692 0.18629 0.49430 0.19424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.243460 -0.271057 -0.018966 -0.699669 0.299104 0.142813 -0.416368 0.160385 -0.715008 -0.704688 0.031975 0.306704 -0.524526 -0.756628 0.238866 0.212615 0.222103 0.251417 0.218180 0.241886 0.240048 0.228757 0.227705 0.225041 0.242373 0.232138 0.316797 0.311464 0.00000 5.00904783e-01 1.60852832e+00 6.16513569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2732 4.0885 1.5670 4.5598 -79.9250 -74.4387 -85.8095 -12.5854 2.9915 2.1410 0.1328 5.6190 -5.7518 -12.5854 2.9915 2.1410 -9.2288 38.4068 -6.4139 -22.6932 30.5452 7.2981 1.4510 -3.1165 1.4181 0.5340 -1984.4033 -1106.3307 -270.3114 -138.8480 20.2151 -62.0440 -7.4895 24.5534 -12.8432 -540.8597 -415.1287 -258.2529 15.5529 13.4723 3.7956 0 -648.5801476 5.964E-9 2.201E-5 0.0987007,4.1776122,-4.2763129,-9.3569045,2.2241086,1.5917663 C01[X(C10H14N2O2)] 0.5009048 1.6085283 0.6165136 @ -0.000027509 0.000025578 -0.000023621 0.000005125 -0.000008019 -0.000001402 0.000024355 -0.000030501 0.000001692 0.000003331 0.000014883 0.000085592 0.000025167 -0.000033513 0.000050768 0.000044718 -0.000041085 -0.000011673 -0.000022089 -0.000025541 0.000022528 -0.000007918 0.000045408 0.000004628 -0.000008212 0.000029403 0.000003796 -0.000019636 0.000024422 0.000028071 -0.000020491 0.000030162 -0.000008676 -0.000030892 0.000008386 -0.000048826 0.000003917 0.000028840 -0.000003138 0.000012978 -0.000036093 0.000005182 0.000000646 -0.000000199 -0.000019058 0.000007169 0.000001281 -0.000017456 0.000006813 0.000003123 0.000009433 0.000004967 -0.000008228 0.000011060 -0.000003369 -0.000002567 0.000001042 0.000016625 0.000011691 -0.000007339 -0.000016336 -0.000000099 -0.000010436 -0.000002884 -0.000009213 -0.000004339 0.000003988 -0.000013311 -0.000005292 -0.000005610 0.000007282 0.000008608 0.000007598 0.000003321 0.000003696 -0.000000612 0.000010081 0.000010752 -0.000017009 -0.000024872 -0.000037167 0.000015171 -0.000010620 -0.000048426 180.11919999999992 AuxInfo=1/0/N:14,9,10,13,7,11,6,12,8,5,4,3,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,12.2/rA:28OON2NCC3CC3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s1s6;s2s6;s5;s5;s3s8;s4s6;s3s12;s11;s7;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266277 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,9,10,13,7,11,6,12,8,5,4,3,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,12.2/rA:28OON2NCC3CC3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s1s6;s2s6;s5;s5;s3s8;s4s6;s3s12;s11;s7;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16488.inp" -scrdir="/scratch/" chk=000266277-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 000266277 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000298 0.000062 0.010189 0.002967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.224810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.6563611627 168 392 168 52 52 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,9,10,13,7,11,6,12,8,5,4,3,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,12.2/rA:28OON2NCC3CC3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s1s6;s2s6;s5;s5;s3s8;s4s6;s3s12;s11;s7;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423632 0.000000 5.057141 3.669941 0.000000 4.384519 4.925718 3.716059 0.000000 1.464691 1.501045 4.866284 5.124877 0.000000 2.474314 2.466769 2.838739 2.462047 2.821989 0.000000 1.474069 2.923989 4.352192 2.952298 2.457079 1.515080 0.000000 2.791995 1.408155 2.414685 3.728320 2.460841 1.414522 2.541218 0.000000 2.386976 2.405520 6.047614 6.524664 1.522588 4.216833 3.745233 3.682275 0.000000 2.499350 2.468147 5.268788 5.349308 1.539835 3.325328 2.975680 3.119053 2.574096 0.000000 4.202762 2.415267 1.363621 4.218227 3.754569 2.473844 3.858355 1.425096 4.813255 4.277338 0.000000 3.802411 3.743442 2.451388 1.398112 4.240182 1.425758 2.569246 2.433775 5.639169 4.573744 2.821083 0.000000 4.888478 4.155407 1.359652 2.454971 5.040438 2.437817 3.847972 2.749651 6.371871 5.371478 2.355072 1.423016 0.000000 5.108491 2.849130 2.474288 5.728368 4.330213 3.861830 5.098298 2.559617 5.032133 4.864065 1.510734 4.331660 3.730487 0.000000 2.045210 3.772831 4.844748 2.836209 3.337814 2.172451 1.106366 3.315886 4.411458 4.017914 4.521482 2.828717 4.165082 5.810082 0.000000 2.130529 3.584032 4.909623 3.086850 2.889868 2.187605 1.113716 3.234393 4.221100 2.831236 4.499377 2.981491 4.298231 5.746696 1.796862 0.000000 3.353904 2.599143 6.222207 7.212347 2.162595 4.805926 4.585972 3.997403 1.102189 2.856758 4.901920 6.197000 6.745561 4.807972 5.353467 5.014984 0.000000 2.555235 2.660884 6.098311 6.621177 2.154797 4.365966 3.935835 3.834291 1.101451 3.510807 4.893956 5.738367 6.434395 5.088499 4.382383 4.633011 1.794036 0.000000 2.695680 3.384394 6.971062 7.011890 2.166353 4.871610 4.095444 4.564741 1.102755 2.812523 5.788055 6.288791 7.167618 6.090513 4.685924 4.377696 1.798790 1.794679 0.000000 2.839133 2.701526 4.663159 4.591038 2.201619 2.826267 2.735572 2.833242 3.526354 1.103308 3.885824 3.858947 4.632962 4.684267 3.826842 2.404514 3.820405 4.341624 3.851262 0.000000 3.436160 2.737822 5.585884 6.225847 2.172372 4.113266 4.001859 3.580689 2.777330 1.102674 4.495676 5.322285 5.910425 4.759103 5.057930 3.902588 2.616166 3.798717 3.077098 1.782892 0.000000 2.725915 3.431178 6.239715 5.784615 2.178226 4.017485 3.276525 4.071007 2.882189 1.103946 5.310545 5.231056 6.193240 5.955491 4.189175 2.891997 3.309594 3.847718 2.681152 1.797217 1.794570 0.000000 5.894800 5.251397 2.092298 2.705725 6.118986 3.441802 4.751970 3.846801 7.463175 6.386600 3.326255 2.191027 1.097798 4.566567 4.939427 5.113464 7.842394 7.508390 8.242473 5.578946 6.926761 7.171577 0.000000 5.188915 2.805825 3.230883 6.236014 4.151442 4.219368 5.310875 2.871153 4.778764 4.429442 2.174675 4.855962 4.400201 1.105963 6.166692 5.814935 4.369344 5.035956 5.788419 4.318898 4.100366 5.527126 5.269696 0.000000 6.121083 3.929027 2.527513 6.150972 5.403512 4.611936 5.968052 3.450257 6.132679 5.858007 2.138120 4.792413 3.886209 1.101204 6.626374 6.590316 5.882424 6.163687 7.191309 5.569710 5.727033 6.955371 4.506377 1.801054 0.000000 5.077171 2.863222 3.202790 6.222742 4.334984 4.225537 5.301901 2.898197 4.748623 5.154868 2.173781 4.846957 4.378476 1.106235 5.914798 6.089316 4.508136 4.602486 5.847359 5.180473 5.061056 6.202309 5.241580 1.772905 1.798543 0.000000 4.082985 5.110259 4.562380 1.014782 5.011486 2.707004 2.633872 4.103707 6.369394 5.190008 4.859428 2.121385 3.384633 6.358514 2.347420 2.578947 7.157006 6.495179 6.707602 4.503547 6.165664 5.438520 3.717603 6.782138 6.897978 6.789064 0.000000 5.392521 5.807265 4.013108 1.015767 6.107524 3.376215 3.967025 4.529353 7.510818 6.296961 4.780837 2.097108 2.656796 6.263744 3.784151 4.061797 8.170188 7.582774 8.021920 5.480231 7.133465 6.748128 2.474645 6.835900 6.532997 6.808229 1.739464 0.000000 C10H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,9,10,13,7,11,6,12,8,5,4,3,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,12.2/rA:28OON2NCC3CC3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s1s6;s2s6;s5;s5;s3s8;s4s6;s3s12;s11;s7;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0214461 0.6068607 0.4190996 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= 6328 NPrTT= 32214 LenC2= 5987 LenP2D= 20439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.05D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.329003187396 -648.407372591319 -0.078369403922 -648.557011829381 -0.149639238062 -648.567743505539 -0.010731676158 -648.579051162280 -0.011307656741 -648.580129695016 -0.001078532736 -648.580165303008 -0.000035607992 -648.580171340866 -0.000006037858 -648.580155415139 0.000015925727 -648.580154951429 0.000000463710 -648.580155774793 -0.000000823364 -648.580155820846 -0.000000046053 -648.580155843744 -0.000000022898 -648.580155843991 -0.000000000247 -648.580155844065 -0.000000000074 -648.580155844097 -0.000000000032 -648.580155844 16 6.454787544677e+02 -3.378399755064e+03 1.151684483590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.78D+02 1.10D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 9.86D+01 1.69D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.51D-01 6.42D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.35D-04 1.02D-03. 53 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.01D-08 9.82D-06. 5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.21D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.35D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.005 -10.296 147.194 0.973 -0.173 79.391 282.424 -28.714 288.850 8.394 1.226 125.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1301.900S Sun Mar 4 04:38:56 2018 -18.78809 -18.78044 -14.01741 -13.98385 -10.01748 -9.96599 -9.96110 -9.95631 -9.92333 -9.91925 -9.91559 -9.90000 -9.89089 -9.87162 -0.98963 -0.92913 -0.86138 -0.83383 -0.74845 -0.70584 -0.68267 -0.64790 -0.63476 -0.61597 -0.57665 -0.54466 -0.51208 -0.49088 -0.48807 -0.44880 -0.43733 -0.42990 -0.42041 -0.40728 -0.38801 -0.38075 -0.37051 -0.36297 -0.34793 -0.34086 -0.33798 -0.33385 -0.32896 -0.32007 -0.31078 -0.29678 -0.28062 -0.26767 -0.23093 -0.20594 -0.18863 -0.17321 -0.04038 -0.01580 0.02680 0.05441 0.06468 0.08324 0.09141 0.09869 0.10971 0.11564 0.11877 0.12362 0.13486 0.14849 0.15865 0.15984 0.16808 0.17002 0.17619 0.18770 0.18968 0.19013 0.20077 0.21021 0.21277 0.21569 0.22166 0.25028 0.26336 0.27184 0.27302 0.28065 0.29337 0.30392 0.30919 0.31076 0.31511 0.32447 0.33849 0.33939 0.34766 0.36161 0.37566 0.38115 0.39100 0.39530 0.40666 0.41550 0.41729 0.42318 0.43441 0.45363 0.48188 0.48537 0.49367 0.52136 0.53243 0.53745 0.58461 0.59185 0.60011 0.65128 0.66995 0.69034 0.70143 0.75775 0.75957 0.79445 0.81133 0.83440 0.84750 0.86392 0.90677 0.91483 0.92597 0.95391 0.96947 0.98824 0.99973 1.00218 1.04071 1.06461 1.07376 1.08706 1.09036 1.09867 1.11266 1.13271 1.13370 1.15174 1.16342 1.17998 1.21983 1.24435 1.26739 1.30740 1.32923 1.37336 1.43101 1.46064 1.71405 1.85943 22.33408 22.46844 22.56590 22.58118 22.61111 22.63062 22.63913 22.65460 22.69202 22.76092 31.48779 31.54602 41.53392 41.59724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.243437 -0.271060 -0.018845 -0.699667 0.299030 0.142695 -0.416355 0.160609 -0.714997 -0.704672 0.031676 0.306835 -0.524647 -0.756577 0.238876 0.212641 0.222104 0.251419 0.218174 0.241889 0.240054 0.228766 0.227714 0.225042 0.242367 0.232114 0.316794 0.311458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.243437 -0.271060 -0.018845 -0.071415 0.299030 0.142695 0.035162 0.160609 -0.023300 0.006037 0.031676 0.306835 -0.296933 -0.057054 0.00000 -3.95618720e-01 -1.64601628e+00 5.93609363e-01 1.59005450e+02 -1.02963094e+01 1.47194308e+02 9.73367686e-01 -1.72755851e-01 7.93914957e+01 -13.3154 -0.0014 -0.0012 -0.0010 5.8336 13.4623 66.4449 93.1153 99.0204 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 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