Gaussian 09 GINC-KIMIK2071 CBGUSER 000297696 EM64L-G09RevD.01 21-Apr-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 194.12259999999992 0 1 AuxInfo=1/0/N:13,14,11,12,10,15,8,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OO1ONC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s2s4s7;s4;s5;s6;s11;s12s13;s3s10;s8;s10;s10;s11;s4;s12;s13;s15;s15;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19315.inp" -scrdir="/scratch/" chk=000297696.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 000297696 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 5 6 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 6 7 9 15 26 9 10 20 6 8 11 12 8 9 16 15 17 18 13 19 14 21 14 22 25 23 24 1.3986 1.4233 1.221 1.4322 0.9774 1.3905 1.4783 1.0163 1.4239 1.4481 1.4019 1.3962 1.3655 1.4836 1.0776 1.5382 1.1137 1.1185 1.3914 1.0884 1.3919 1.0854 1.4143 1.0897 1.0911 1.1079 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 9 9 10 6 6 8 1 1 5 1 1 8 5 5 7 2 2 4 4 4 4 15 15 17 5 5 13 6 6 14 11 11 14 12 12 13 3 3 3 10 10 23 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 26 10 20 20 8 11 11 5 12 12 8 9 9 7 16 16 4 7 7 15 17 18 17 18 18 13 19 19 14 21 21 14 22 22 13 25 25 10 23 24 23 24 24 104.6742 110.4322 120.6173 121.6659 117.6713 106.0225 118.6702 135.3073 110.4718 125.5176 124.0105 112.1497 115.6763 132.1738 106.6818 125.919 127.3992 122.3013 122.259 115.4375 111.9679 108.9171 109.3071 109.8104 109.2701 107.4603 118.1688 120.402 121.4292 115.6733 121.7082 122.6184 121.7086 119.6496 118.6418 121.7685 119.4266 118.8049 110.7138 102.8201 110.0907 111.0364 112.3086 109.4638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 26 26 26 10 10 20 20 9 9 9 20 20 20 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 1 1 9 9 1 1 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 6 6 21 21 11 11 22 22 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 7 7 15 15 15 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 5 12 8 9 10 23 24 2 7 2 7 15 17 18 15 17 18 1 12 1 12 7 16 7 16 13 19 13 19 14 21 14 21 5 16 5 16 2 4 2 4 3 23 24 3 23 24 3 23 24 14 22 14 22 13 25 13 25 12 25 12 25 0.0278 -179.9976 -0.0475 -179.938 73.062 -168.2767 -51.7185 -1.5341 178.9859 -179.0246 1.4954 -88.6168 149.7454 32.6071 88.9715 -32.6664 -149.8046 -0.0007 -179.9757 179.9888 0.0138 -0.0282 179.9472 179.985 -0.0396 -0.0098 179.9902 179.9758 -0.0242 -179.9838 0.0526 -0.0125 -179.9761 0.0477 -179.9272 179.9145 -0.0605 176.75 -3.7698 -3.1131 176.3672 -78.4613 167.9858 45.0508 42.6618 -70.8911 166.1739 160.2935 46.7406 -76.1944 0.006 179.9997 -179.994 -0.0003 0.0081 -179.985 179.9713 -0.0218 -0.0053 179.9878 -179.9991 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 32733 LenC2= 5631 LenP2D= 18976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.76D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00325 0.00917 0.00940 0.01056 0.01649 0.01706 0.01774 0.01827 0.01914 0.01995 0.02008 0.02064 0.02068 0.02136 0.02152 0.02160 0.02169 0.04128 0.04782 0.04940 0.05359 0.06025 0.09420 0.11912 0.12780 0.13853 0.14688 0.15622 0.15999 0.16000 0.16003 0.16011 0.16963 0.21246 0.21971 0.22028 0.22184 0.22628 0.23928 0.24465 0.24637 0.25111 0.25401 0.26411 0.29971 0.31871 0.32352 0.32906 0.33222 0.33817 0.34693 0.34865 0.34939 0.35145 0.35474 0.36101 0.36385 0.37323 0.41093 0.42226 0.42564 0.42728 0.44313 0.44897 0.45485 0.46461 0.46707 0.48576 0.50055 0.51926 0.81151 RFO step: Lambda=-2.48742880D-07. 1 2 3 0.00148550 0.00000151 0.00000000 0.00000230 0.00000188 0.00000188 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 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 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 2.66771 2.70790 2.40471 2.77754 1.87248 2.61924 2.78411 1.93187 2.69963 2.74136 2.68187 2.64820 2.61089 2.79945 2.05522 2.91541 2.08618 2.08992 2.66369 2.06867 2.67111 2.06610 2.69432 2.06950 2.06952 2.08331 2.09352 1.84258 1.89040 2.11647 2.06744 2.09562 1.85810 2.07132 2.35376 1.91640 2.20076 2.16603 1.93605 2.05405 2.29307 1.87164 2.23773 2.17381 2.15462 2.12103 2.00753 1.96268 1.88635 1.89673 1.91000 1.90246 1.90490 2.06497 2.10935 2.10886 2.02638 2.12643 2.13037 2.11875 2.08766 2.07678 2.11892 2.08108 2.08319 1.95435 1.83328 1.94693 1.91219 1.91322 1.90168 0.00088 -3.14133 -0.00042 3.13593 1.19573 -3.01343 -0.95583 0.03837 -3.10029 3.08827 -0.05039 -1.46022 2.71275 0.64760 1.77453 -0.33569 -2.40084 -0.00100 3.14119 3.14116 0.00016 0.00072 -3.14029 -3.14158 0.00060 0.00013 3.14132 -3.14070 0.00050 -3.14130 0.00097 -0.00041 -3.14132 -0.00019 3.14085 -3.13559 0.00545 -3.13636 0.00237 -0.00130 3.13743 -1.11416 -3.14091 1.05631 0.98243 -1.04433 -3.13029 3.06450 1.03775 -1.04821 -0.00015 3.14126 -3.14135 0.00007 0.00037 -3.14098 3.14128 -0.00008 -0.00011 3.14125 -3.14153 -0.00017 0.00001 0.00003 -0.00004 -0.00003 0.00004 0.00002 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00012 0.00010 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00012 -0.00003 -0.00001 -0.00004 -0.00007 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00019 -0.00006 0.00005 0.00010 0.00006 0.00000 -0.00004 0.00005 -0.00002 0.00001 -0.00002 0.00020 0.00001 -0.00019 0.00008 -0.00006 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00003 0.00006 0.00006 0.00017 -0.00010 -0.00008 0.00018 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00003 0.00003 0.00002 -0.00023 0.00022 -0.00001 0.00017 -0.00016 0.00017 -0.00003 0.00004 -0.00026 0.00004 0.00004 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00016 0.00016 -0.00004 -0.00013 -0.00009 -0.00008 0.00001 -0.00001 -0.00006 0.00001 -0.00150 -0.00147 -0.00148 -0.00005 -0.00092 0.00048 -0.00039 0.00095 0.00118 0.00113 0.00041 0.00065 0.00059 0.00004 0.00005 -0.00001 0.00001 -0.00007 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00007 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00008 0.00003 0.00000 -0.00005 -0.00089 -0.00005 -0.00081 0.00004 -0.00082 -0.00104 -0.00082 -0.00093 -0.00114 -0.00092 -0.00100 -0.00122 -0.00099 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00005 0.00001 -0.00008 0.00006 0.00006 -0.00013 0.00001 -0.00004 -0.00004 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00004 -0.00008 0.00013 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00014 -0.00009 -0.00006 -0.00031 0.00008 -0.00064 0.00058 0.00004 0.00005 -0.00009 0.00001 0.00000 -0.00001 0.00004 -0.00008 0.00004 -0.00003 -0.00009 0.00012 0.00005 -0.00012 0.00007 0.00044 -0.00012 0.00026 -0.00002 -0.00042 -0.00015 -0.00004 0.00008 -0.00005 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00006 -0.00021 -0.00019 0.00043 -0.00012 -0.00026 0.00030 -0.00081 -0.00035 -0.00232 -0.00251 -0.00272 -0.00036 0.00012 -0.00015 0.00032 0.00199 0.00182 0.00192 0.00185 0.00168 0.00178 0.00115 0.00061 0.00061 0.00007 -0.00162 -0.00050 -0.00095 0.00017 -0.00011 0.00027 -0.00084 -0.00046 -0.00065 -0.00042 -0.00002 0.00021 0.00152 0.00046 0.00099 -0.00008 -0.00051 -0.00097 0.00006 -0.00041 0.00201 0.00205 0.00205 0.00213 0.00217 0.00217 0.00169 0.00173 0.00173 0.00011 0.00024 -0.00027 -0.00014 0.00002 0.00005 -0.00022 -0.00019 -0.00006 -0.00009 -0.00019 -0.00022 0.00000 0.00005 -0.00018 -0.00015 0.00011 0.00015 -0.00007 0.00001 -0.00007 0.00001 -0.00001 -0.00001 -0.00002 0.00016 -0.00001 -0.00015 0.00000 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00011 -0.00002 0.00000 -0.00014 -0.00001 -0.00070 0.00077 0.00003 0.00006 -0.00009 -0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00007 -0.00001 -0.00033 0.00034 0.00004 0.00005 -0.00009 0.00060 -0.00014 0.00029 -0.00028 -0.00038 -0.00010 -0.00006 0.00008 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00016 0.00022 -0.00024 -0.00032 0.00034 -0.00020 -0.00024 0.00029 -0.00087 -0.00035 -0.00382 -0.00398 -0.00420 -0.00041 -0.00080 0.00033 -0.00006 0.00294 0.00301 0.00305 0.00227 0.00234 0.00238 0.00119 0.00067 0.00061 0.00008 -0.00169 -0.00051 -0.00097 0.00021 -0.00012 0.00028 -0.00091 -0.00051 -0.00064 -0.00040 -0.00003 0.00021 0.00161 0.00048 0.00099 -0.00014 -0.00140 -0.00102 -0.00075 -0.00037 0.00118 0.00101 0.00124 0.00120 0.00103 0.00125 0.00068 0.00051 0.00074 0.00011 0.00024 -0.00029 -0.00016 0.00002 0.00005 -0.00022 -0.00019 -0.00007 -0.00009 -0.00019 -0.00022 2.66771 2.70795 2.40453 2.77739 1.87260 2.61939 2.78404 1.93188 2.69956 2.74138 2.68187 2.64819 2.61087 2.79961 2.05521 2.91526 2.08618 2.08999 2.66369 2.06866 2.67111 2.06610 2.69433 2.06950 2.06951 2.08342 2.09350 1.84258 1.89027 2.11646 2.06674 2.09639 1.85814 2.07138 2.35367 1.91639 2.20076 2.16603 1.93603 2.05400 2.29315 1.87163 2.23740 2.17415 2.15466 2.12108 2.00744 1.96328 1.88620 1.89702 1.90972 1.90209 1.90480 2.06492 2.10943 2.10884 2.02636 2.12647 2.13035 2.11876 2.08767 2.07676 2.11892 2.08108 2.08318 1.95451 1.83350 1.94669 1.91187 1.91356 1.90148 0.00064 -3.14103 -0.00129 3.13558 1.19191 -3.01740 -0.96004 0.03796 -3.10109 3.08860 -0.05045 -1.45729 2.71576 0.65065 1.77679 -0.33335 -2.39846 0.00019 -3.14133 -3.14142 0.00025 -0.00097 -3.14080 3.14064 0.00081 0.00001 -3.14158 3.14158 -0.00001 3.14124 0.00057 -0.00044 -3.14111 0.00142 3.14133 -3.13460 0.00531 -3.13776 0.00135 -0.00204 3.13706 -1.11298 -3.13990 1.05755 0.98363 -1.04330 -3.12903 3.06519 1.03826 -1.04747 -0.00004 3.14151 3.14155 -0.00009 0.00040 -3.14093 3.14106 -0.00027 -0.00017 3.14116 3.14146 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000026 0.005413 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.649890e-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 1 1 2 3 3 4 4 4 5 5 5 6 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 6 7 9 15 26 9 10 20 6 8 11 12 8 9 16 15 17 18 13 19 14 21 14 22 25 23 24 1.4117 1.433 1.2725 1.4698 0.9909 1.386 1.4733 1.0223 1.4286 1.4507 1.4192 1.4014 1.3816 1.4814 1.0876 1.5428 1.104 1.1059 1.4096 1.0947 1.4135 1.0933 1.4258 1.0951 1.0951 1.1024 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 15 9 9 10 6 6 8 1 1 5 1 1 8 5 5 7 2 2 4 4 4 4 15 15 17 5 5 13 6 6 14 11 11 14 12 12 13 3 3 3 10 10 23 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 26 10 20 20 8 11 11 5 12 12 8 9 9 7 16 16 4 7 7 15 17 18 17 18 18 13 19 19 14 21 21 14 22 22 13 25 25 10 23 24 23 24 24 105.5722 108.3122 121.2651 118.4557 120.0701 106.4615 118.6779 134.8606 109.8014 126.0941 124.1045 110.9275 117.6881 131.3835 107.2373 128.2125 124.5501 123.4508 121.5262 115.0228 112.4531 108.0797 108.6744 109.4347 109.0031 109.1429 118.3143 120.8569 120.8288 116.1032 121.8357 122.0611 121.3952 119.6142 118.9906 121.405 119.2373 119.3577 111.9761 105.0389 111.5511 109.5602 109.6193 108.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 6 6 26 26 26 10 10 20 20 9 9 9 20 20 20 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 1 1 9 9 1 1 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 6 6 21 21 11 11 22 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 7 7 15 15 15 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 5 12 8 9 10 23 24 2 7 2 7 15 17 18 15 17 18 1 12 1 12 7 16 7 16 13 19 13 19 14 21 14 21 5 16 5 16 2 4 2 4 3 23 24 3 23 24 3 23 24 14 22 14 22 13 25 13 25 12 25 12 0.0505 -179.9848 -0.0242 179.6753 68.5105 -172.6566 -54.7651 2.1986 -177.6336 176.9449 -2.8872 -83.6646 155.4292 37.1047 101.6729 -19.2334 -137.5579 -0.0575 -180.0231 -180.025 0.0094 0.0411 -179.9255 180.001 0.0343 0.0073 -180.0154 180.0512 0.0286 180.0166 0.0557 -0.0235 -179.9844 -0.0108 179.9574 -179.6561 0.312 -179.7001 0.1356 -0.0742 179.7615 -63.8366 -179.961 60.5222 56.2889 -59.8355 -179.3523 175.5832 59.4588 -60.058 -0.0088 179.9812 180.0139 0.0038 0.0215 -179.9651 179.9823 -0.0043 -0.0061 179.9804 180.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:13,14,11,12,10,15,8,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OO1ONC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s2s4s7;s4;s5;s6;s11;s12s13;s3s10;s8;s10;s10;s11;s4;s12;s13;s15;s15;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.595806 0.000000 5.146218 4.628251 0.000000 2.698993 2.288864 3.112567 0.000000 2.318815 4.406621 7.185842 4.607995 0.000000 1.398639 4.605150 6.459435 4.078267 1.423943 0.000000 1.423258 2.371886 5.186982 2.430403 2.257607 2.233919 0.000000 2.314245 3.052691 6.457156 3.758089 1.448094 2.294095 1.365499 0.000000 2.461030 1.221015 4.179937 1.390498 3.727841 3.618735 1.483630 2.605004 0.000000 4.171553 2.806345 2.444540 1.478314 6.044269 5.555504 3.814997 5.073694 2.492535 0.000000 3.624749 5.686244 8.534650 6.009234 1.401857 2.430680 3.648116 2.635985 5.102650 7.445293 0.000000 2.484883 5.953794 7.221153 5.135549 2.490220 1.396230 3.594877 3.644522 4.902467 6.582487 2.878398 0.000000 4.129979 6.800449 9.116679 6.753361 2.396402 2.741947 4.572393 3.817949 6.055793 8.227356 1.391388 2.451586 0.000000 3.692148 6.911746 8.540560 6.389034 2.796700 2.360222 4.551268 4.205466 5.973672 7.857361 2.450452 1.391870 1.414281 0.000000 4.920489 3.469908 1.432195 2.500584 6.747084 6.265278 4.582159 5.782781 3.318561 1.538233 8.123755 7.252793 8.896769 8.518674 0.000000 3.356192 3.041292 7.008956 4.349314 2.255928 3.337800 2.193942 1.077638 3.025910 5.499729 3.078928 4.646746 4.416435 5.045107 6.163201 0.000000 4.614858 3.797445 2.587528 2.119721 6.659738 6.002068 4.516615 5.825134 3.348121 1.113687 8.052229 6.880784 8.717183 8.209118 2.183492 6.342732 0.000000 4.727604 2.498041 3.376350 2.128367 6.322688 6.049312 4.080695 5.184399 2.636826 1.118529 7.698525 7.190248 8.610522 8.391550 2.180118 5.414504 1.799703 0.000000 4.485171 5.961081 9.222575 6.645769 2.166620 3.425722 4.219994 2.983175 5.582476 8.024834 1.088438 3.966826 2.167960 3.442017 8.686439 3.041380 8.708802 8.156252 0.000000 2.301234 3.199524 3.190139 1.016307 4.508053 3.685627 2.605071 3.964529 2.109526 2.147961 5.875842 4.535285 6.425388 5.867231 3.029575 4.746987 2.380300 2.991620 6.645963 0.000000 2.787576 6.382934 6.959199 5.180542 3.472921 2.172725 4.119710 4.459612 5.236980 6.546372 3.963748 1.085439 3.447767 2.178126 7.185219 5.510341 6.695860 7.274278 5.052186 4.411881 0.000000 5.219505 7.785294 10.185606 7.834207 3.388830 3.831143 5.614502 4.755861 7.097067 9.305996 2.150195 3.421077 1.089650 2.159837 9.964473 5.219986 9.802663 9.665065 2.498059 7.514852 4.329563 0.000000 5.985387 4.129603 1.995706 3.452114 7.764813 7.336970 5.563683 6.722005 4.207354 2.194803 9.141957 8.344754 9.960222 9.609977 1.107921 7.003940 2.609495 2.449702 9.656784 4.031881 8.271445 11.025194 0.000000 4.762895 3.088476 2.087538 2.692015 6.330981 6.007265 4.260097 5.317170 3.084228 2.208138 7.659790 7.065776 8.501860 8.244968 1.104484 5.606859 3.110156 2.656548 8.146867 3.311913 7.121218 9.538802 1.806339 0.000000 4.613760 7.954397 9.275785 7.283089 3.887177 3.360590 5.585051 5.295043 6.975205 8.731806 3.422642 2.149413 2.162784 1.091074 9.371809 6.132707 9.006884 9.323917 4.323365 6.673279 2.513278 2.462295 10.470192 9.138004 0.000000 4.491573 4.581443 0.977358 2.915632 6.543888 5.737015 4.707119 5.961244 3.939140 2.740760 7.853508 6.413010 8.350428 7.721932 1.995927 6.607914 2.956512 3.779752 8.592339 2.774728 6.123535 9.408057 2.832083 2.317789 8.421979 0.000000 1.5710619 0.2695388 0.2390863 -9.97749 -9.97567 -9.94372 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0.82189 0.83386 0.85762 0.85872 0.89044 0.90064 0.90587 0.93890 0.95726 0.96853 0.98807 1.00006 1.02234 1.03457 1.06733 1.09853 1.11028 1.11869 1.12926 1.13698 1.18285 1.20716 1.27597 1.29647 1.34797 1.43692 1.45739 1.64665 1.68732 1.76475 22.25931 22.41643 22.47407 22.50854 22.55501 22.58152 22.60312 22.62060 22.66591 22.72976 22.77782 31.48600 41.47922 41.51889 41.55948 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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|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|V|V -18.84378 -18.75804 -18.74035 -14.02868 -10.01340 -9.97749 -9.97567 -9.94372 -9.93686 -9.93093 -9.92587 -9.92419 -9.92168 -9.92113 -9.91655 -1.03725 -0.97875 -0.94150 -0.84848 -0.80164 -0.75248 -0.70757 -0.69162 -0.67275 -0.61344 -0.57325 -0.56291 -0.55237 -0.53431 -0.49969 -0.47423 -0.46365 -0.45774 -0.43161 -0.42516 -0.41306 -0.40761 -0.39823 -0.38636 -0.36889 -0.36394 -0.35953 -0.35440 -0.33837 -0.33657 -0.32586 -0.31550 -0.28205 -0.27484 -0.23852 -0.23135 -0.22114 -0.21900 -0.20971 -0.08663 -0.04238 -0.02316 0.03354 0.04806 0.05915 0.07860 0.08376 0.10194 0.10597 0.11649 0.11754 0.12442 0.12520 0.13578 0.14190 0.14641 0.16210 0.17217 0.17313 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85929 0.95170 0.90322 1.05814 1.12430 1.24675 0.24522 0.31339 0.45683 1.13243 0.85926 0.97048 0.83679 1.26459 1.09713 1.05226 0.38911 0.24787 0.37054 1.13230 0.85955 0.94481 0.88973 1.10812 1.01596 1.33652 0.33760 0.27649 0.52889 1.15916 0.83117 0.82382 0.70805 0.96051 0.99291 1.15774 0.13256 0.16884 0.46468 1.17430 0.81396 0.75630 0.38476 0.93688 0.88931 0.81407 -0.12327 -0.13917 0.20998 1.17438 0.81383 0.77316 0.31621 0.74846 0.96690 0.84419 0.01872 -0.04331 0.18923 1.17445 0.81380 0.77758 0.36152 0.93506 0.74269 0.86072 -0.04940 -0.05787 0.21574 1.17428 0.81406 0.74777 0.55730 0.89291 0.96041 0.79949 0.06924 0.21104 0.22501 1.17442 0.81397 0.78848 0.20909 0.90424 0.85676 0.77792 0.12532 0.07803 0.14691 1.17433 0.81427 0.73434 0.62045 0.75253 0.97356 0.90611 0.04686 0.22755 0.11858 1.17434 0.81404 0.75111 0.55056 0.91279 0.94347 0.77653 0.06878 0.18177 0.23261 1.17430 0.81412 0.75006 0.52980 0.92053 0.93417 0.79617 0.03657 0.16681 0.23642 1.17438 0.81414 0.75496 0.51390 0.94327 0.90336 0.77607 0.15656 -0.03321 0.23099 1.17439 0.81415 0.75642 0.51708 0.92346 0.92403 0.76854 0.03548 0.06703 0.22725 1.17441 0.81428 0.75049 0.57868 0.96398 0.71675 0.91156 0.22159 0.04695 0.13714 0.51085 0.19291 0.50709 0.25707 0.50181 0.26408 0.51728 0.22841 0.49311 0.18035 0.51507 0.22553 0.51780 0.24925 0.51426 0.26648 0.51532 0.26076 0.51702 0.24775 0.49598 0.16933 3.4196 -1.6607 -0.4391 3.8268 -86.6907 -87.6855 -88.8276 -0.9947 4.8959 2.6737 1.0439 0.0491 -1.0930 -0.9947 4.8959 2.6737 123.9080 -9.6881 -0.5648 57.7383 36.3986 -15.6194 -7.8372 1.2477 -1.6477 1.4129 -4796.5010 -755.6639 -206.4026 -342.8996 150.5092 -31.1853 7.6287 -0.1843 -7.7513 -1033.3279 -878.2677 -164.5968 58.2391 15.4299 -6.5428 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 0 194.12259999999992 AuxInfo=1/0/N:13,14,11,12,10,15,8,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OO1ONC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s2s4s7;s4;s5;s6;s11;s12s13;s3s10;s8;s10;s10;s11;s4;s12;s13;s15;s15;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667433 0.000000 5.079187 4.426596 0.000000 2.733539 2.341977 3.021050 0.000000 2.323810 4.430586 6.993057 4.627991 0.000000 1.411692 4.670363 6.377781 4.123495 1.428583 0.000000 1.432957 2.405255 4.975839 2.419229 2.280609 2.265466 0.000000 2.318743 3.060550 6.202109 3.760666 1.450667 2.306469 1.381624 0.000000 2.494125 1.272516 3.979152 1.386043 3.744843 3.659095 1.481403 2.609526 0.000000 4.199972 2.859295 2.497521 1.473289 6.060903 5.595120 3.805152 5.076945 2.492253 0.000000 3.649515 5.710436 8.347646 6.047126 1.419187 2.449653 3.687042 2.650089 5.132504 7.478310 0.000000 2.507506 6.031609 7.222464 5.199446 2.499940 1.401367 3.631580 3.661044 4.953854 6.640347 2.896620 0.000000 4.173151 6.858807 9.012137 6.821329 2.428704 2.773336 4.630986 3.850681 6.112348 8.289776 1.409564 2.476104 0.000000 3.736164 6.993873 8.521363 6.469253 2.825621 2.388485 4.610173 4.239502 6.040361 7.931883 2.472567 1.413491 1.425775 0.000000 5.034936 3.413170 1.469808 2.507371 6.791518 6.385580 4.583913 5.768485 3.286726 1.542768 8.182303 7.427455 9.020925 8.694674 0.000000 3.360501 2.971639 6.661604 4.311230 2.288918 3.367590 2.189993 1.087578 2.985578 5.457542 3.128160 4.684748 4.482664 5.107534 6.057259 0.000000 4.587584 3.875227 2.723735 2.097335 6.650563 5.991941 4.485032 5.819875 3.345741 1.103960 8.062898 6.876990 8.743340 8.230618 2.175374 6.313516 0.000000 4.712881 2.591612 3.436576 2.106442 6.319693 6.046528 4.063940 5.191532 2.647143 1.105938 7.709508 7.188571 8.634481 8.411514 2.171263 5.393814 1.800712 0.000000 4.515891 5.971737 8.989005 6.681276 2.192281 3.452284 4.263960 3.005233 5.611177 8.055572 1.094695 3.991285 2.183293 3.466253 8.712779 3.101192 8.729425 8.177753 0.000000 2.274948 3.235653 3.253570 1.022302 4.474774 3.676373 2.539403 3.915469 2.077622 2.173710 5.864973 4.554505 6.446142 5.902774 3.155221 4.672101 2.356045 2.953367 6.634217 0.000000 2.817706 6.483674 7.054373 5.261247 3.490394 2.185313 4.161898 4.484880 5.302240 6.621291 3.989911 1.093334 3.476298 2.198641 7.410680 5.552477 6.694553 7.276427 5.084592 4.455468 0.000000 5.267977 7.838531 10.075028 7.905333 3.425074 3.868178 5.676177 4.790828 7.154622 9.371248 2.170669 3.455011 1.095132 2.178457 10.087432 5.290085 9.835135 9.691982 2.511764 7.541193 4.367516 0.000000 6.075325 4.203974 2.053437 3.447523 7.845284 7.444504 5.607440 6.779653 4.242800 2.175858 9.240871 8.476564 10.095375 9.760871 1.102439 7.005121 2.504155 2.496089 9.748894 4.081759 8.421139 11.164180 0.000000 5.062382 2.897835 2.141008 2.771681 6.505629 6.315609 4.362021 5.369986 3.072281 2.180643 7.847334 7.464130 8.797910 8.633376 1.107842 5.500115 3.090825 2.503616 8.264798 3.574568 7.595938 9.829335 1.798959 0.000000 4.657320 8.042179 9.295861 7.367227 3.920535 3.388384 5.644488 5.332530 7.044594 8.810367 3.453887 2.170124 2.182472 1.095143 9.570773 6.200390 9.025781 9.340194 4.357228 6.716020 2.528922 2.493457 10.628601 9.568268 0.000000 4.355528 4.182309 0.990876 2.743678 6.212055 5.579059 4.341527 5.524332 3.572081 2.740087 7.529485 6.393570 8.151245 7.659866 2.014287 6.053002 3.094090 3.734451 8.194553 2.841427 6.256352 9.200811 2.877218 2.369789 8.427912 0.000000 1.5955262 0.2655944 0.2395570 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 32733 LenC2= 5621 LenP2D= 18932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.36D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -705.014405723799 -704.874486992879 0.139918730920 -705.204903968473 -0.330416975594 -705.254335611547 -0.049431643074 -705.292981902063 -0.038646290516 -705.296940596841 -0.003958694778 -705.297597196005 -0.000656599164 -705.297638720880 -0.000041524874 -705.297650891361 -0.000012170482 -705.297702264607 -0.000051373246 -705.297702176117 0.000000088491 -705.297702472740 -0.000000296623 -705.297702513578 -0.000000040838 -705.297702526183 -0.000000012604 -705.297702528065 -0.000000001882 -705.297702528083 -0.000000000019 -705.297702528087 -0.000000000003 -705.297702528 17 7.025451992936e+02 -3.492657689433e+03 1.162067690070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34536918e+00 -6.53368279e-01 -1.72774407e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000225027 0.000627232 -0.000029854 -0.027170846 0.064019025 0.014643756 -0.008374077 -0.024969984 0.003520845 -0.009031490 -0.003075432 -0.002490518 -0.011154733 -0.003845963 -0.002149082 0.004506513 -0.004464591 -0.000620822 -0.021145157 -0.006485814 -0.003854241 0.012591352 0.001991465 0.002122123 0.023336953 -0.054179980 -0.012984685 -0.000640869 0.013127437 -0.004785958 0.000949900 0.011208812 0.002614597 -0.011474472 -0.001117941 -0.001467276 0.011932448 -0.002514549 0.000795412 0.014278587 -0.005387640 0.000398346 -0.010331890 0.008760601 -0.003788979 -0.004226927 0.006445674 0.000995152 0.001257869 0.001897519 0.005933859 0.005611980 -0.006316884 0.002810895 0.002430036 0.003614435 0.001089711 0.007129196 -0.001028939 -0.001140723 -0.001502705 -0.004955485 -0.001310675 0.003723299 0.000657611 0.000565746 0.004175413 0.005119572 -0.001451787 0.001231181 0.007276709 -0.001843365 0.001855375 -0.002268940 -0.000329306 0.009818038 -0.004133952 0.002756831 0.064019025 0.012368982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.306960375354 -705.307040889288 -0.000080513934 -705.307038192555 0.000002696733 -705.307042378280 -0.000004185726 -705.307042427815 -0.000000049534 -705.307042578370 -0.000000150555 -705.307042583657 -0.000000005287 -705.307042584297 -0.000000000640 -705.307042584324 -0.000000000027 -705.307042584344 -0.000000000020 -705.307042584 10 7.019837301489e+02 -3.481987689154e+03 1.157073986254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V -18.844683 -18.759023 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3.144079 3.438021 4.818230 5.139644 5.426228 57.410225 57.411874 57.408951 57.410153 57.406496 57.398699 57.382060 57.389815 57.397226 57.391385 57.381197 80.073711 105.852858 105.841914 105.844057 7.019837301489D+02 PT1184.500S 2018-04-21T12:37:58.000+02:00 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.291191 -0.220465 -0.429976 -0.399434 0.282882 0.198234 0.225709 -0.451505 0.124858 -0.368574 -0.406000 -0.358966 -0.234412 -0.207823 -0.315832 0.296241 0.235845 0.234110 0.254308 0.326543 0.259407 0.232944 0.219255 0.223921 0.235231 0.334688 0.00000 -9.98123 -9.98006 -9.94432 -9.94079 -9.93561 -9.92945 -9.92940 -9.92702 -9.92669 -9.92191 -1.03059 -0.95367 -0.92593 -0.85247 -0.79715 -0.74899 -0.70912 -0.69025 -0.67476 -0.61384 -0.57342 -0.56190 -0.55057 -0.53423 -0.49955 -0.47259 -0.46082 -0.45249 -0.43462 -0.42278 -0.41299 -0.40639 -0.39664 -0.38729 -0.36629 -0.35867 -0.35655 -0.35042 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2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85929 0.95099 0.90686 1.04538 1.13164 1.24378 0.24976 0.32825 0.45507 1.13253 0.85918 0.97388 0.86011 1.25981 1.06066 1.05244 0.40999 0.26536 0.38504 1.13237 0.85949 0.94788 0.90669 1.08211 1.06535 1.28423 0.31357 0.35923 0.49553 1.15916 0.83117 0.82390 0.70984 0.96636 0.99962 1.14317 0.13196 0.18213 0.45037 1.17432 0.81398 0.75571 0.40020 0.93032 0.88346 0.81495 -0.12023 -0.12469 0.19367 1.17441 0.81385 0.77280 0.32595 0.74452 0.95589 0.84643 0.01028 -0.03605 0.18048 1.17448 0.81382 0.77634 0.37273 0.92823 0.74398 0.85444 -0.06296 -0.03290 0.20816 1.17431 0.81406 0.74789 0.57034 0.88789 0.94773 0.79982 0.06268 0.20828 0.22454 1.17448 0.81400 0.78585 0.24083 0.89467 0.84428 0.77155 0.11900 0.06800 0.15678 1.17432 0.81427 0.73685 0.60840 0.75188 0.97581 0.91153 0.04716 0.21446 0.12313 1.17438 0.81407 0.75090 0.56545 0.90282 0.92906 0.77916 0.06514 0.18275 0.23377 1.17433 0.81415 0.74927 0.54455 0.90988 0.92367 0.80024 0.03220 0.16707 0.23610 1.17441 0.81417 0.75495 0.52528 0.93750 0.89010 0.77735 0.14938 -0.01461 0.22273 1.17443 0.81417 0.75648 0.52965 0.91548 0.91087 0.77062 0.04534 0.07163 0.22042 1.17443 0.81429 0.74743 0.59267 0.94555 0.75294 0.88154 0.19265 0.07734 0.13460 0.50634 0.20051 0.51239 0.25874 0.50692 0.25596 0.51424 0.23466 0.48866 0.17335 0.51137 0.23356 0.51502 0.25440 0.51585 0.26076 0.51252 0.25632 0.51472 0.25202 0.48894 0.17220 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.303395 -0.258983 -0.446443 -0.397665 0.278294 0.211443 0.223681 -0.437539 0.130565 -0.357788 -0.397495 -0.351460 -0.231266 -0.209090 -0.313429 0.293157 0.228866 0.237118 0.251107 0.337992 0.255073 0.230582 0.223392 0.231166 0.233260 0.338857 0.00000 1.33809986e+00 -5.61475564e-01 -4.17041681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4011 -1.4271 -1.0600 3.8377 -83.6516 -89.7044 -88.7488 -1.8112 7.9272 4.5060 3.7167 -2.3361 -1.3806 -1.8112 7.9272 4.5060 106.4004 -1.1347 -4.5953 59.4194 32.9754 -30.8082 -4.6701 3.3045 -6.2142 -0.8303 -4665.5146 -730.4178 -242.8634 -277.8891 235.6681 -20.9138 4.8428 28.4135 -23.6329 -1033.0724 -907.6993 -159.1705 86.5255 32.9472 -2.4522 0 -705.3070426 6.182E-9 4.733E-5 2.7632489,-1.7368231,-1.0264258,-1.3465899,5.8936605,3.3500897 C01 [X(C11H11N1O3)] 1.3380999 -0.5614756 -0.4170417 @ -0.000014577 -0.000040220 0.000008501 0.000018544 -0.000051051 0.000036903 -0.000036720 0.000042881 0.000032427 -0.000208281 -0.000053520 -0.000129253 0.000004940 -0.000017783 -0.000085557 0.000032271 0.000006355 0.000052964 0.000039523 0.000043564 -0.000004610 -0.000034095 -0.000019562 0.000071967 0.000021852 0.000041800 -0.000101743 0.000134274 -0.000050260 0.000116805 -0.000014443 0.000037183 -0.000017282 -0.000028840 -0.000001613 0.000012049 -0.000009770 -0.000010779 0.000000022 0.000009631 0.000007756 0.000002606 0.000038696 0.000011524 -0.000054491 0.000028757 -0.000005774 0.000006368 -0.000019754 0.000009891 0.000007897 -0.000035390 0.000027368 0.000009399 0.000007150 -0.000009509 -0.000001602 0.000099356 0.000039051 0.000050663 0.000008397 -0.000000712 0.000002903 -0.000000925 -0.000003454 0.000006342 -0.000037489 0.000019461 -0.000031445 -0.000040359 -0.000019970 0.000018276 -0.000006042 -0.000002137 0.000002289 0.000043295 -0.000000490 -0.000012398 194.12259999999992 AuxInfo=1/0/N:13,14,11,12,10,15,8,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OO1ONC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s2s4s7;s4;s5;s6;s11;s12s13;s3s10;s8;s10;s10;s11;s4;s12;s13;s15;s15;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000297696 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:13,14,11,12,10,15,8,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OO1ONC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s2s4s7;s4;s5;s6;s11;s12s13;s3s10;s8;s10;s10;s11;s4;s12;s13;s15;s15;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19842.inp" -scrdir="/scratch/" chk=000297696-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 000297696 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000191 0.000052 0.055940 0.015479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.182084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.6228736454 172 404 172 54 54 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 26 26 26 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 0 194.12259999999992 AuxInfo=1/0/N:13,14,11,12,10,15,8,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OO1ONC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s2s4s7;s4;s5;s6;s11;s12s13;s3s10;s8;s10;s10;s11;s4;s12;s13;s15;s15;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667433 0.000000 5.079187 4.426596 0.000000 2.733539 2.341977 3.021050 0.000000 2.323810 4.430586 6.993056 4.627991 0.000000 1.411691 4.670363 6.377781 4.123495 1.428583 0.000000 1.432957 2.405255 4.975839 2.419229 2.280608 2.265467 0.000000 2.318743 3.060550 6.202109 3.760666 1.450667 2.306470 1.381624 0.000000 2.494126 1.272516 3.979151 1.386043 3.744843 3.659096 1.481403 2.609526 0.000000 4.199973 2.859295 2.497521 1.473289 6.060903 5.595120 3.805153 5.076946 2.492253 0.000000 3.649515 5.710436 8.347646 6.047127 1.419187 2.449653 3.687042 2.650089 5.132505 7.478310 0.000000 2.507505 6.031609 7.222464 5.199445 2.499941 1.401367 3.631580 3.661045 4.953854 6.640347 2.896621 0.000000 4.173151 6.858808 9.012137 6.821329 2.428705 2.773336 4.630986 3.850682 6.112349 8.289777 1.409564 2.476105 0.000000 3.736164 6.993873 8.521362 6.469253 2.825622 2.388485 4.610173 4.239502 6.040361 7.931883 2.472567 1.413491 1.425775 0.000000 5.034936 3.413169 1.469809 2.507371 6.791518 6.385580 4.583913 5.768485 3.286725 1.542768 8.182303 7.427455 9.020925 8.694674 0.000000 3.360501 2.971639 6.661603 4.311230 2.288917 3.367590 2.189992 1.087577 2.985578 5.457542 3.128160 4.684748 4.482664 5.107533 6.057259 0.000000 4.587585 3.875227 2.723735 2.097335 6.650563 5.991942 4.485032 5.819876 3.345741 1.103960 8.062899 6.876990 8.743341 8.230619 2.175374 6.313516 0.000000 4.712881 2.591613 3.436576 2.106442 6.319694 6.046528 4.063940 5.191533 2.647143 1.105939 7.709509 7.188572 8.634482 8.411514 2.171263 5.393815 1.800712 0.000000 4.515890 5.971738 8.989005 6.681276 2.192281 3.452285 4.263960 3.005233 5.611177 8.055572 1.094695 3.991285 2.183294 3.466253 8.712779 3.101192 8.729425 8.177754 0.000000 2.274948 3.235653 3.253570 1.022302 4.474773 3.676372 2.539403 3.915469 2.077622 2.173711 5.864973 4.554505 6.446142 5.902774 3.155222 4.672101 2.356046 2.953367 6.634217 0.000000 2.817707 6.483675 7.054373 5.261247 3.490395 2.185313 4.161899 4.484881 5.302241 6.621291 3.989912 1.093333 3.476298 2.198641 7.410680 5.552477 6.694554 7.276428 5.084592 4.455468 0.000000 5.267977 7.838531 10.075027 7.905333 3.425074 3.868178 5.676177 4.790828 7.154622 9.371248 2.170669 3.455012 1.095132 2.178457 10.087432 5.290084 9.835135 9.691982 2.511763 7.541193 4.367516 0.000000 6.075325 4.203973 2.053437 3.447523 7.845283 7.444503 5.607440 6.779653 4.242799 2.175858 9.240871 8.476564 10.095375 9.760871 1.102439 7.005120 2.504154 2.496089 9.748894 4.081759 8.421139 11.164180 0.000000 5.062383 2.897835 2.141009 2.771682 6.505629 6.315610 4.362021 5.369986 3.072281 2.180643 7.847335 7.464130 8.797911 8.633376 1.107843 5.500115 3.090825 2.503617 8.264799 3.574569 7.595939 9.829335 1.798960 0.000000 4.657319 8.042179 9.295860 7.367227 3.920535 3.388384 5.644488 5.332530 7.044594 8.810367 3.453886 2.170124 2.182472 1.095143 9.570773 6.200390 9.025781 9.340194 4.357228 6.716019 2.528922 2.493456 10.628600 9.568268 0.000000 4.355528 4.182309 0.990875 2.743678 6.212055 5.579059 4.341528 5.524333 3.572081 2.740087 7.529486 6.393569 8.151245 7.659866 2.014288 6.053003 3.094090 3.734451 8.194553 2.841427 6.256353 9.200811 2.877218 2.369789 8.427912 0.000000 C11H11NO3 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 0 194.12259999999992 AuxInfo=1/0/N:13,14,11,12,10,15,8,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OO1ONC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s2s4s7;s4;s5;s6;s11;s12s13;s3s10;s8;s10;s10;s11;s4;s12;s13;s15;s15;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5955257 0.2655944 0.2395570 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= 32733 LenC2= 5621 LenP2D= 18932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.36D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -705.030968490345 -704.819768296967 0.211200193378 -705.205174727468 -0.385406430501 -705.260387626056 -0.055212898589 -705.299520501829 -0.039132875772 -705.306008637203 -0.006488135375 -705.306943561465 -0.000934924261 -705.306993941734 -0.000050380269 -705.307009518157 -0.000015576423 -705.307037137848 -0.000027619691 -705.307036802287 0.000000335561 -705.307037354274 -0.000000551987 -705.307037370259 -0.000000015984 -705.307037419854 -0.000000049595 -705.307037421698 -0.000000001844 -705.307037421745 -0.000000000047 -705.307037421740 0.000000000005 -705.307037421731 0.000000000009 -705.307037422 18 7.019838225106e+02 -3.481987815321e+03 1.157074081743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281481. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 5.37D+02 1.73D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.58D+02 2.89D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 6.48D-01 1.04D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 4.66D-04 2.11D-03. 57 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 9.92D-08 3.51D-05. 10 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 1.09D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.24D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.103 -10.767 132.515 13.384 11.240 70.319 395.797 -17.684 297.783 34.057 39.269 110.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1056.600S 2018-04-21T12:42:30.000+02:00 -18.84468 -18.75900 -18.74170 -14.03721 -10.01719 -9.98123 -9.98005 -9.94432 -9.94079 -9.93561 -9.92945 -9.92940 -9.92702 -9.92669 -9.92191 -1.03059 -0.95367 -0.92591 -0.85247 -0.79714 -0.74899 -0.70912 -0.69025 -0.67476 -0.61384 -0.57342 -0.56190 -0.55057 -0.53424 -0.49955 -0.47258 -0.46082 -0.45248 -0.43462 -0.42278 -0.41299 -0.40639 -0.39664 -0.38729 -0.36628 -0.35867 -0.35655 -0.35042 -0.34202 -0.33960 -0.32268 -0.31718 -0.28074 -0.27609 -0.23784 -0.23267 -0.21897 -0.21741 -0.21111 -0.09339 -0.04655 -0.02875 0.03163 0.04014 0.05112 0.07460 0.08208 0.09490 0.10170 0.11403 0.11483 0.12220 0.12313 0.13211 0.13854 0.14345 0.15637 0.16679 0.17576 0.18474 0.20131 0.20313 0.20803 0.23154 0.24418 0.24691 0.25619 0.25981 0.26474 0.27534 0.29638 0.30192 0.30494 0.31040 0.31629 0.32943 0.33897 0.34094 0.35127 0.35801 0.36113 0.36665 0.37438 0.37984 0.39038 0.39649 0.40304 0.40538 0.40857 0.42687 0.43983 0.45832 0.48442 0.49318 0.49716 0.51889 0.53870 0.55953 0.57200 0.58428 0.59857 0.60971 0.63838 0.65270 0.66576 0.69174 0.70609 0.73368 0.74655 0.76271 0.77089 0.79919 0.81310 0.83589 0.85073 0.85689 0.88434 0.89726 0.90265 0.93126 0.94933 0.97049 0.98550 0.98690 1.01196 1.04008 1.07952 1.10147 1.10445 1.11888 1.12734 1.14472 1.17781 1.21375 1.27080 1.28378 1.33868 1.43152 1.45482 1.61784 1.69252 1.76014 22.25413 22.41097 22.47435 22.50233 22.55107 22.57883 22.59729 22.61533 22.65390 22.71694 22.76154 31.47975 41.47203 41.51246 41.55918 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.303417 -0.258972 -0.446461 -0.397697 0.278302 0.211518 0.223705 -0.437640 0.130585 -0.357698 -0.397539 -0.351458 -0.231269 -0.209083 -0.313424 0.293174 0.228840 0.237126 0.251101 0.337999 0.255070 0.230576 0.223388 0.231163 0.233264 0.338848 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 15 O O O N C C C C C C C C C C C -0.303417 -0.258972 -0.107613 -0.059698 0.278302 0.211518 0.223705 -0.144467 0.130585 0.108268 -0.146438 -0.096388 -0.000692 0.024181 0.141127 0.00000 1.33882207e+00 -6.02721308e-01 -3.52404611e-01 2.24103201e+02 -1.07669177e+01 1.32515010e+02 1.33837931e+01 1.12403155e+01 7.03187556e+01 -2.7806 -0.0004 -0.0003 0.0004 5.4078 8.6874 30.2120 42.3009 70.0399 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 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|A|A|A|A|A|A|A|A|A 30.0349 42.2750 70.0137 88.3929 113.6327 139.3994 231.1264 250.7190 270.7184 290.5006 316.3618 345.1085 367.7706 428.2316 492.0691 528.7004 563.0017 573.1253 582.7150 605.0214 615.4952 728.1897 742.0153 749.5870 757.1031 794.5676 845.8663 854.8431 860.9576 875.6370 880.8798 904.1335 945.0351 983.3260 997.7177 1006.2149 1026.3584 1080.5380 1098.6898 1123.3775 1154.1821 1161.3025 1177.5793 1200.5502 1250.0393 1258.8469 1279.6359 1312.2609 1330.9046 1352.3148 1372.2285 1412.0194 1428.4092 1434.6608 1465.2219 1468.2811 1488.6491 1583.3241 1596.5878 1597.7190 1623.1653 2995.6117 3010.9060 3080.9937 3091.8637 3138.2562 3151.1865 3166.0392 3178.2973 3239.1910 3545.8329 3558.8135 4.8695 6.1283 5.5485 4.4462 5.3416 2.9396 4.5420 4.3866 4.9579 5.5045 1.2348 4.9680 2.6554 3.0375 3.2532 3.6433 4.3850 6.0569 4.3989 6.7305 1.1386 5.4857 4.7404 4.3110 1.2616 3.9286 3.5998 1.3321 3.9424 2.9609 1.5145 4.6876 1.3871 1.3136 2.4182 2.1363 2.9990 1.9707 2.2950 2.6273 1.8577 1.1948 1.2795 2.0512 1.8016 2.0096 1.7253 2.0562 1.1672 1.3110 1.2124 4.5327 1.1898 2.6552 2.7575 1.0842 1.9624 7.7334 7.2466 6.9344 7.8493 1.0646 1.0599 1.1015 1.1032 1.0859 1.0907 1.0963 1.0993 1.0988 1.0783 1.0659 0.0026 0.0065 0.0160 0.0205 0.0406 0.0337 0.1430 0.1625 0.2141 0.2737 0.0728 0.3486 0.2116 0.3282 0.4641 0.6000 0.8189 1.1722 0.8800 1.4516 0.2541 1.7138 1.5378 1.4272 0.4261 1.4613 1.5175 0.5735 1.7218 1.3376 0.6924 2.2577 0.7299 0.7484 1.4182 1.2743 1.8614 1.3557 1.6322 1.9535 1.4581 0.9494 1.0454 1.7419 1.6587 1.8763 1.6645 2.0862 1.2181 1.4125 1.3450 5.3247 1.4303 3.2199 3.4879 1.3771 2.5622 11.4224 10.8835 10.4294 12.1844 5.6286 5.6610 6.1607 6.2134 6.3011 6.3814 6.4749 6.5427 6.7926 7.9876 7.9541 1.4749 0.4612 9.2047 1.9532 2.6709 7.6848 9.0836 3.2307 4.1766 11.9700 159.3907 17.9684 53.7316 9.9968 2.4065 0.2189 0.8472 0.9579 0.6187 5.4410 72.5667 13.0976 7.8882 3.8724 92.2728 15.3858 40.1544 9.2951 16.9402 3.8708 22.3220 8.4043 6.5211 0.0090 77.4888 7.3367 16.9480 2.6288 14.3472 6.1450 49.7110 5.3034 29.6571 19.5751 31.2153 12.8702 79.8149 17.3256 21.8696 6.8224 20.3957 10.7976 40.6686 13.1702 15.1948 8.8862 244.0430 73.1991 42.9214 195.4945 5.6833 32.5027 32.1513 14.9036 44.2375 1.3821 8.7005 19.8387 13.4785 2.1399 30.0954 3.9118 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.03 -0.08 -0.04 -0.12 0.03 -0.08 0.26 0.15 0.01 -0.11 -0.02 -0.02 -0.02 0.07 0.04 0.00 -0.05 -0.01 -0.07 0.03 -0.04 -0.07 0.12 -0.01 -0.10 0.02 0.02 -0.11 -0.08 -0.03 0.01 0.11 0.08 0.05 -0.15 0.01 0.06 0.03 0.07 0.08 -0.10 -0.03 0.15 -0.09 -0.09 -0.09 0.21 0.03 -0.23 0.06 0.05 -0.20 -0.26 -0.07 -0.01 0.21 0.03 -0.10 -0.03 0.12 0.06 -0.24 0.00 0.08 0.06 -0.02 0.13 -0.14 -0.03 0.26 -0.23 0.10 0.11 -0.17 -0.07 0.28 0.14 -0.03 0.05 -0.19 -0.03 0.04 -0.10 0.32 0.00 0.16 -0.02 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