Gaussian 09 GINC-KIMIK2092 EGARCIAP opt freq EM64L-G09RevD.01 6-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 19 19 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 86.07090000000001 1 1 AuxInfo=1/0/N:1;3;7;8;12;16;2;4;5;6;9;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:0,-2.7213,.1539;0,-1.7106,-.3735;.0001,-.4127,-1.0145;-.8901,-.4025,-1.6488;.8904,-.4025,-1.6487;0,-3.6793,.6506;0,.7063,.0229;.0001,2.0413,-.7447;-.8734,2.0991,-1.3598;0,2.8534,-.0479;.8739,2.0991,-1.3596;-1.2612,.6554,.9052;-2.1006,.3604,.3109;-1.1162,-.0529,1.6941;-1.4429,1.6232,1.3238;1.261,.6553,.9055;2.113,.4326,.2977;1.401,1.6028,1.3825;1.1451,-.105,1.6495; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11491.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 0 0 1 1 1 0 1 1 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 7 7 7 8 8 8 12 12 12 16 16 16 2 6 3 4 5 7 8 12 16 9 10 11 13 14 15 17 18 19 1.1401 1.079 1.4475 1.0932 1.0932 1.5258 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 3 3 3 8 8 12 7 7 7 9 9 10 7 7 7 13 13 14 7 7 7 17 17 18 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 4 5 7 5 7 7 8 12 16 12 16 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 105.381 105.381 110.8849 109.054 112.8112 112.8107 107.2691 111.4269 111.4277 108.3178 108.3178 109.9457 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 2 1 2 1 1 2 1 2 6 3 6 3 14 14 14 14 -1 -1 -2 -2 180.1384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8284 179.938 179.4888 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 2 2 2 4 4 4 5 5 5 3 3 3 12 12 12 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 12 16 8 12 16 8 12 16 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 179.9969 -61.6074 61.6007 -62.0689 56.3268 179.5349 62.0629 -179.5413 -56.3332 59.9977 179.9977 -60.0023 -60.3933 59.6067 179.6067 -179.6104 -59.6104 60.3896 -36.9325 83.0675 -156.9325 80.8323 -159.1677 -39.1677 -160.9821 -40.9821 79.0179 41.1744 161.1744 -78.8256 -76.5909 43.4091 163.4091 165.2235 -74.7765 45.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 0.10000e-02 0.10000e-05 F 19 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 193 RedAO= T EigKep= 4.43D-05 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Berny optimization. local minimum Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00238 0.00328 0.00416 0.04577 0.04786 0.04864 0.05080 0.05154 0.05242 0.05302 0.05403 0.05491 0.05566 0.05587 0.05618 0.05924 0.08570 0.09662 0.13749 0.14435 0.14896 0.15643 0.15881 0.16000 0.16000 0.16008 0.16012 0.16144 0.16255 0.16312 0.16584 0.24045 0.27466 0.28529 0.28948 0.30802 0.34164 0.34454 0.34487 0.34898 0.36199 0.37156 0.37230 0.37231 0.37232 0.37237 0.37244 0.37268 0.37638 1.42301 -3.85586026e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.15467 2.03719 2.72503 2.06811 2.06810 2.92888 2.90492 2.89695 2.89696 2.06845 2.06508 2.06844 2.06886 2.07103 2.06506 2.06887 2.06506 2.07102 1.84045 1.84034 1.95868 1.90820 1.95465 1.95463 1.83089 1.92208 1.92202 1.92446 1.92446 1.93725 1.95062 1.90670 1.95061 1.87859 1.89599 1.87858 1.95058 1.95935 1.91285 1.89500 1.87818 1.86415 1.95058 1.91288 1.95932 1.87815 1.89502 1.86416 3.14834 3.11594 3.13743 3.12715 3.14118 -1.07143 1.07065 -1.07580 0.99477 3.13684 1.07514 -3.13747 -0.99540 1.06449 3.14153 -1.06463 -1.00448 1.07256 -3.13361 3.13339 -1.07276 1.00426 -0.99454 1.13961 -3.07506 1.01773 -3.13130 -1.06279 -3.12764 -0.99349 1.07503 0.99419 3.07469 -1.13997 -1.01804 1.06246 3.13099 3.12732 -1.07536 0.99317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00004 0.00004 0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00008 -0.00008 -0.00007 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00006 -0.00003 -0.00002 0.00000 -0.00005 -0.00005 -0.00002 -0.00004 -0.00003 -0.00001 -0.00007 -0.00010 -0.00009 -0.00006 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00007 0.00006 0.00007 0.00004 0.00002 0.00004 0.00006 0.00004 0.00006 -0.00006 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00002 -0.00002 0.00000 -0.00005 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00007 -0.00010 -0.00009 -0.00006 -0.00009 -0.00008 -0.00008 -0.00010 -0.00010 2.15466 2.03719 2.72503 2.06810 2.06811 2.92888 2.90490 2.89695 2.89696 2.06846 2.06508 2.06845 2.06887 2.07102 2.06506 2.06887 2.06506 2.07101 1.84043 1.84035 1.95867 1.90821 1.95464 1.95464 1.83088 1.92207 1.92204 1.92446 1.92445 1.93726 1.95061 1.90669 1.95061 1.87860 1.89599 1.87859 1.95058 1.95935 1.91285 1.89501 1.87816 1.86417 1.95058 1.91288 1.95933 1.87813 1.89503 1.86416 3.14833 3.11592 3.13741 3.12714 3.14125 -1.07137 1.07072 -1.07577 0.99480 3.13688 1.07519 -3.13743 -0.99534 1.06443 3.14147 -1.06469 -1.00451 1.07252 -3.13364 3.13334 -1.07281 1.00421 -0.99456 1.13959 -3.07506 1.01768 -3.13135 -1.06281 -3.12768 -0.99352 1.07502 0.99411 3.07459 -1.14006 -1.01811 1.06237 3.13090 3.12725 -1.07546 0.99307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000265 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.949341e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 7 7 7 8 8 8 12 12 12 16 16 16 2 6 3 4 5 7 8 12 16 9 10 11 13 14 15 17 18 19 1.1402 1.078 1.442 1.0944 1.0944 1.5499 1.5372 1.533 1.533 1.0946 1.0928 1.0946 1.0948 1.0959 1.0928 1.0948 1.0928 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 3 3 3 8 8 12 7 7 7 9 9 10 7 7 7 13 13 14 7 7 7 17 17 18 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 4 5 7 5 7 7 8 12 16 12 16 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 105.4502 105.4439 112.2239 109.3316 111.9931 111.992 104.9023 110.1273 110.1236 110.2634 110.2632 110.996 111.762 109.2458 111.7618 107.6355 108.6324 107.6348 111.7599 112.2625 109.5982 108.5758 107.6117 106.8079 111.76 109.6001 112.2609 107.61 108.5767 106.8082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 2 1 2 1 2 1 6 3 6 14 14 14 -1 -1 -2 180.3866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.53 179.7613 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 2 2 2 4 4 4 5 5 5 3 3 3 12 12 12 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 8 12 16 8 12 16 8 12 16 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 179.9765 -61.3882 61.3434 -61.6391 56.9962 179.7278 61.6009 -179.7638 -57.0322 60.991 179.9965 -60.999 -57.5524 61.4531 -179.5424 179.5299 -61.4646 57.5399 -56.983 65.295 -176.1877 58.3114 -179.4105 -60.8933 -179.2006 -56.9225 61.5947 56.9626 176.1666 -65.3155 -58.3295 60.8744 179.3923 179.1823 -61.6137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0124439317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:1;3;7;8;12;16;2;4;5;6;9;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:0,-2.7213,.1539;0,-1.7106,-.3735;.0001,-.4127,-1.0145;-.8901,-.4025,-1.6488;.8904,-.4025,-1.6487;0,-3.6793,.6506;0,.7063,.0229;.0001,2.0413,-.7447;-.8735,2.0991,-1.3598;0,2.8534,-.0479;.8738,2.0991,-1.3596;-1.2612,.6554,.9052;-2.1006,.3604,.3109;-1.1162,-.0529,1.6941;-1.4429,1.6232,1.3238;1.261,.6553,.9055;2.113,.4326,.2977;1.401,1.6028,1.3825;1.1451,-.105,1.6495; 0.000000 1.140092 0.000000 2.587461 1.447527 0.000000 3.069016 2.032173 1.093154 0.000000 3.069038 2.032173 1.093154 1.780505 0.000000 1.079035 2.219125 3.666459 4.100790 4.100778 0.000000 3.430105 2.449143 1.525843 2.194657 2.194651 4.430211 0.000000 4.846690 3.770217 2.468789 2.753640 2.753583 5.888280 1.540000 0.000000 5.127487 4.031082 2.681692 2.518355 3.074528 6.180168 2.148263 1.070000 0.000000 5.578349 4.575539 3.406060 3.735808 3.735781 6.569853 2.148263 1.070000 1.747303 0.000000 5.127478 4.031078 2.681730 3.074664 2.518334 6.180126 2.148263 1.070000 1.747303 1.747303 0.000000 3.681997 2.970443 2.533106 2.789255 3.502965 4.521546 1.540000 2.496783 2.713916 2.707448 3.431067 0.000000 3.732854 3.028207 2.601334 2.426443 3.656199 4.565839 2.148263 2.890096 2.705606 3.279660 3.828957 1.070000 0.000000 3.277012 2.875596 2.951572 3.368729 3.914442 3.935169 2.148263 3.402860 3.743866 3.567455 4.232790 1.070000 1.747303 0.000000 4.724991 4.009613 3.419697 3.639420 4.287587 5.536357 2.148263 2.556507 2.784352 2.340295 3.576953 1.070000 1.747303 1.747303 0.000000 3.681942 2.970392 2.533118 3.502977 2.789312 4.521432 1.540000 2.496783 3.431067 2.707478 2.713886 2.522151 3.426476 2.602788 2.902243 0.000000 3.799081 3.083571 2.626912 3.674932 2.445551 4.636465 2.148263 2.852818 3.800440 3.231695 2.656915 3.435632 4.214211 3.551536 3.887783 1.070000 0.000000 4.708546 4.003093 3.430775 4.296471 3.670204 5.513473 2.148263 2.584526 3.597231 2.360665 2.836124 2.865741 3.866912 3.028961 2.844613 1.070000 1.747303 0.000000 3.223913 2.825207 2.915884 3.887102 3.321356 3.883904 2.148263 3.413135 4.241296 3.597762 3.739794 2.631010 3.541625 2.262390 3.129004 1.070000 1.747303 1.747303 0.000000 4.3223452 1.7346693 1.7163204 -10.42586 -10.42195 -1.33453 -1.12745 -1.04077 -0.94060 -0.93835 -0.92337 -0.84346 -0.80418 -0.78469 -0.74226 -0.69467 -0.68591 -0.67223 -0.64776 -0.61858 -0.61661 -0.59714 -0.58308 -0.55706 -0.55570 -0.17047 -0.16931 -0.08112 -0.07543 -0.04246 -0.04035 -0.03964 -0.01395 -0.00955 -0.00585 -0.00006 0.00044 0.00839 0.02391 0.02822 0.03410 0.03493 0.04489 0.05091 0.06064 0.07520 0.07561 0.08595 0.09947 0.10202 0.10340 0.12020 0.12654 0.13304 0.13579 0.13986 0.14459 0.17523 0.18227 0.19622 0.20276 0.21802 0.22246 0.22713 0.24301 0.24448 0.25280 0.26778 0.30144 0.32497 0.33319 0.43193 0.46159 0.53964 0.54886 0.56542 0.57297 0.58501 0.61160 0.61284 0.65296 0.67492 0.67995 0.69162 0.71220 0.72184 0.73406 0.76651 0.77498 0.79013 0.80041 0.82278 0.90744 0.90963 0.94205 0.94700 0.96587 0.97616 0.99006 0.99238 0.99522 1.01698 1.04349 1.12065 1.12843 1.14441 1.16515 1.18196 1.19756 1.31485 1.32272 1.33075 1.34499 1.37270 1.40943 1.44525 1.45714 1.52552 1.54864 1.55107 1.66943 1.70235 1.73991 1.74339 1.79627 1.80329 1.81488 1.82043 1.83813 1.84056 1.86621 1.94723 1.95192 1.98700 2.00279 2.02688 2.05067 2.06271 2.08685 2.11190 2.12192 2.12555 2.13553 2.14052 2.15604 2.20419 2.24482 2.28379 2.31465 2.36842 2.39073 2.39857 2.40172 2.50440 2.55550 2.60002 2.65095 2.65736 2.68986 2.69074 2.70256 2.71955 2.74490 2.86103 2.86656 2.88797 2.90049 2.92282 2.94959 2.97159 2.97414 3.14833 3.29046 3.31058 3.31425 3.33321 3.37213 3.42939 3.44719 3.45796 3.47067 3.51259 3.51607 3.64857 4.11729 4.35772 4.52651 4.53901 4.57024 4.69881 4.89485 0.0000 -6.9290 -0.5637 6.9519 -40.6256 -11.3286 -37.7596 -0.0018 0.0032 -2.4397 -10.7210 18.5760 -7.8550 -0.0018 0.0032 -2.4397 0.0289 -94.4986 -4.6988 -0.0739 -1.1136 -3.1096 0.0387 -4.7388 16.8288 -0.0260 -217.1479 -279.4866 -216.1241 0.1278 -0.1189 -0.3130 -50.2060 0.0892 -0.3787 -142.1638 -68.9158 -129.6112 1.7509 0.0050 0.0683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:1;3;7;8;12;16;2;4;5;6;9;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0057,-2.7334,.1882;.0036,-1.7269,-.3475;.0011,-.4346,-.9874;-.8917,-.4243,-1.6201;.8939,-.4211,-1.6203;.0078,-3.6889,.6873;-.0009,.7274,.0383;-.0028,2.0068,-.8138;-.8918,2.0699,-1.4492;-.0043,2.8785,-.1548;.8863,2.0728,-1.4488;-1.2642,.6644,.9043;-2.1746,.6915,.2967;-1.2915,-.232,1.5342;-1.2903,1.5247,1.5776;1.2625,.6683,.9046;2.1729,.698,.2973;1.2859,1.5289,1.5777;1.2922,-.2278,1.5348; 0.000000 1.140200 0.000000 2.581952 1.442026 0.000000 3.067156 2.029280 1.094395 0.000000 3.066964 2.029197 1.094394 1.785598 0.000000 1.078035 2.218219 3.659958 4.097737 4.097451 0.000000 3.464040 2.484407 1.549895 2.206877 2.206863 4.463731 0.000000 4.844976 3.762712 2.447578 2.711214 2.710873 5.890231 1.537215 0.000000 5.153490 4.053537 2.698733 2.500043 3.069637 6.207913 2.192896 1.094578 0.000000 5.622401 4.609438 3.416133 3.720657 3.720419 6.621197 2.159782 1.092792 1.765522 0.000000 5.153133 4.053343 2.698797 3.070226 2.499735 6.207426 2.192889 1.094573 1.778135 1.765510 0.000000 3.697390 2.982071 2.527341 2.774311 3.494157 4.540518 1.533000 2.519016 2.766472 2.758889 3.485096 0.000000 4.061489 3.317879 2.766008 2.562244 3.785237 4.909542 2.189300 2.771291 2.567844 3.113964 3.784710 1.094796 0.000000 3.122790 2.730044 2.840891 3.185425 3.842231 3.788882 2.196402 3.490949 3.789427 3.766317 4.353622 1.095943 1.778792 0.000000 4.662813 3.994161 3.476501 3.766052 4.333974 5.446037 2.160573 2.758515 3.101296 2.547157 3.768011 1.092780 1.765420 1.757236 0.000000 3.696568 2.981560 2.527289 3.494127 2.774503 4.539475 1.533005 2.519016 3.485103 2.758982 2.766368 2.526714 3.490459 2.780287 2.775451 0.000000 4.059927 3.316848 2.765784 3.785207 2.562262 4.907594 2.189307 2.771436 3.784773 3.114328 2.567892 3.490459 4.347434 3.794351 3.783719 1.094798 0.000000 4.662292 3.993868 3.476468 4.333994 3.766081 5.445323 2.160602 2.758389 3.767984 2.547122 3.100919 2.775636 3.783790 3.121843 2.576260 1.092781 1.765402 0.000000 3.121941 2.729627 2.840969 3.842127 3.186000 3.787734 2.196382 3.490932 4.353610 3.766295 3.789406 2.780121 3.794295 2.583771 3.121344 1.095937 1.778800 1.757236 0.000000 4.2430100 1.7240882 1.7029866 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= 193 193 193 193 193 MxSgAt= 19 MxSgA2= 19. 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. NBasis= 193 RedAO= T EigKep= 4.08D-05 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 193 193 193 193 193 MxSgAt= 19 MxSgA2= 19. 1 9.30632824e-06 -2.72606889e+00 -2.21785942e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 7 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 -0.000025357 -0.000225797 0.000663642 -0.000029914 -0.000798196 -0.001765526 0.000259905 -0.005398694 -0.000770433 -0.000983632 0.000243457 -0.000304150 0.001024361 0.000185980 -0.000315488 -0.000001731 0.000548299 -0.000294472 0.000297412 0.021300357 0.015374147 0.000171614 -0.024862332 0.000316072 -0.013353691 0.005558820 -0.011052633 0.000056483 0.011317136 0.008810408 0.013308552 0.005587419 -0.011126431 0.018183467 -0.006232340 -0.015939846 -0.017644359 -0.001733377 -0.006080815 -0.002980709 -0.010451599 0.014423678 -0.003782682 0.011573046 0.008258789 -0.018382460 -0.006216790 -0.016776169 0.017503691 -0.000860609 -0.006324166 0.003077067 0.011449883 0.008749212 0.003301983 -0.010984664 0.014154179 0.024862332 0.009630004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -290.247670962605 -290.247671413735 -0.000000451130 -290.247671437871 -0.000000024137 -290.247671441411 -0.000000003540 -290.247671442056 -0.000000000644 -290.247671442087 -0.000000000031 -290.247671442095 -0.000000000008 -290.247671442 7 2.874593653541e+02 -1.283901610912e+03 3.947526335570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=354278194. IVT= 133037 IEndB= 133037 NGot= 2952790016 MDV= 2602162418 LenX= 2602162418 LenY= 2602124728 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2890.900S Fri Dec 6 14:01:30 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C H H H C C H H H C H H H C H H H 0.010346 0.276700 -0.384708 0.242227 0.241900 0.372966 -0.084281 -0.505841 0.179759 0.196912 0.178960 -0.399022 0.170549 0.162020 0.202126 -0.394185 0.173132 0.202792 0.157648 1.00000 -10.43444 -10.43003 -1.33349 -1.12440 -1.03947 -0.93582 -0.93516 -0.92156 -0.83970 -0.80094 -0.78310 -0.74423 -0.69407 -0.68046 -0.66582 -0.64310 -0.61010 -0.60863 -0.59380 -0.57346 -0.56487 -0.56273 -0.16998 -0.16812 -0.08051 -0.07447 -0.04255 -0.03982 -0.03941 -0.01453 -0.00983 -0.00417 -0.00132 0.00014 0.00775 0.02775 0.03121 0.03299 0.03431 0.04494 0.04964 0.05911 0.07318 0.07580 0.08539 0.09691 0.10269 0.10312 0.11535 0.11982 0.13166 0.13474 0.13728 0.14548 0.17826 0.19100 0.19370 0.20382 0.21635 0.22021 0.22518 0.22855 0.23176 0.24290 0.25250 0.29398 0.30898 0.32512 0.44611 0.45906 0.54899 0.55195 0.56884 0.57376 0.58496 0.61878 0.62901 0.65120 0.68297 0.68815 0.68819 0.70821 0.71868 0.73121 0.78235 0.78962 0.79654 0.79972 0.83171 0.90745 0.92105 0.93080 0.94475 0.95891 0.96218 0.98129 0.98396 0.99329 1.01116 1.03078 1.11373 1.11936 1.12968 1.16904 1.17475 1.21504 1.31265 1.31936 1.33006 1.34143 1.36488 1.40024 1.41375 1.43472 1.53340 1.54978 1.55203 1.66814 1.70607 1.73763 1.73824 1.78418 1.79905 1.82274 1.82645 1.84295 1.85618 1.86945 1.93983 1.94911 1.98526 1.99600 2.00666 2.02662 2.03123 2.04745 2.09189 2.10481 2.11407 2.11798 2.12762 2.13565 2.18837 2.23011 2.25320 2.29087 2.32545 2.34605 2.38012 2.39854 2.50500 2.51999 2.55650 2.64827 2.67348 2.68256 2.69178 2.69800 2.70436 2.74689 2.82529 2.83187 2.84031 2.88547 2.88637 2.91863 2.94830 2.96263 3.15313 3.23504 3.23963 3.24816 3.30645 3.36460 3.39451 3.40933 3.41093 3.43339 3.48559 3.48880 3.64703 4.11907 4.36199 4.52188 4.54165 4.57802 4.68576 4.90894 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C H H H C C H H H C H H H C H H H 0.009509 0.266587 -0.386348 0.241713 0.241708 0.372254 -0.106606 -0.459555 0.179522 0.200578 0.179521 -0.407291 0.181820 0.152712 0.203391 -0.407411 0.181807 0.203405 0.152684 1.00000 6.18962191e-03 -2.69933718e+00 -1.56952648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0157 -6.8610 -0.3989 6.8726 -40.4175 -11.4250 -37.6997 -0.0601 0.0062 -2.9210 -10.5701 18.4224 -7.8523 -0.0601 0.0062 -2.9210 -0.0602 -95.5854 -4.3653 0.1800 -0.6754 -2.9760 -0.0127 -3.9578 17.0666 -0.0399 -218.4898 -283.1613 -222.3753 0.4054 -0.0133 -0.3564 -52.5842 -0.0094 5.1384 -144.4828 -69.7505 -128.0618 1.8152 0.1221 0.1083 0 -290.2476714 5.625E-9 3.766E-6 -7.8585991,13.696606,-5.8380069,-0.0446529,0.0045765,-2.1716573 C01 [X(C6H12N1)] 0.0051852 -2.6916126 -0.163297 0.000000460 0.000003868 0.000006135 -0.000003012 -0.000006354 0.000006525 -0.000000281 0.000001281 -0.000001679 -0.000000522 -0.000005274 0.000003337 0.000000824 -0.000005201 0.000001843 -0.000002047 0.000002561 0.000009581 0.000001872 0.000004278 0.000001588 0.000001244 -0.000006625 -0.000002499 -0.000000536 -0.000004094 -0.000005538 0.000000276 -0.000000122 -0.000004654 0.000001851 -0.000004602 -0.000005282 0.000002433 -0.000005782 0.000000559 -0.000002510 0.000002995 -0.000001827 0.000000224 0.000005498 -0.000001711 -0.000001318 0.000007833 -0.000003020 -0.000002023 -0.000004628 -0.000000896 0.000002259 0.000001444 -0.000001164 0.000001382 0.000006812 -0.000001815 -0.000000574 0.000006114 0.000000517 86.07090000000001 AuxInfo=1/0/N:1;3;7;8;12;16;2;4;5;6;9;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0057,-2.7334,.1882;.0036,-1.7269,-.3475;.0011,-.4346,-.9874;-.8917,-.4243,-1.6201;.8939,-.4211,-1.6203;.0078,-3.6889,.6873;-.0009,.7274,.0383;-.0028,2.0068,-.8138;-.8918,2.0699,-1.4492;-.0043,2.8785,-.1548;.8863,2.0728,-1.4488;-1.2642,.6644,.9043;-2.1746,.6915,.2967;-1.2915,-.232,1.5342;-1.2903,1.5247,1.5776;1.2625,.6683,.9046;2.1729,.698,.2973;1.2859,1.5289,1.5777;1.2922,-.2278,1.5348; Gaussian 09 GINC-KIMIK2092 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:1;3;7;8;12;16;2;4;5;6;9;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0057,-2.7334,.1882;.0036,-1.7269,-.3475;.0011,-.4346,-.9874;-.8917,-.4243,-1.6201;.8939,-.4211,-1.6203;.0078,-3.6889,.6873;-.0009,.7274,.0383;-.0028,2.0068,-.8138;-.8918,2.0699,-1.4492;-.0043,2.8785,-.1548;.8863,2.0728,-1.4488;-1.2642,.6644,.9043;-2.1746,.6915,.2967;-1.2915,-.232,1.5342;-1.2903,1.5247,1.5776;1.2625,.6683,.9046;2.1729,.698,.2973;1.2859,1.5289,1.5777;1.2922,-.2278,1.5348; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-11492.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 7 7 7 8 8 8 12 12 12 16 16 16 2 6 3 4 5 7 8 12 16 9 10 11 13 14 15 17 18 19 1.1402 1.078 1.442 1.0944 1.0944 1.5499 1.5372 1.533 1.533 1.0946 1.0928 1.0946 1.0948 1.0959 1.0928 1.0948 1.0928 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 4 4 5 3 3 3 8 8 12 7 7 7 9 9 10 7 7 7 13 13 14 7 7 7 17 17 18 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 4 5 7 5 7 7 8 12 16 12 16 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 105.4502 105.4439 112.2239 109.3316 111.9931 111.992 104.9023 110.1273 110.1236 110.2634 110.2632 110.996 111.762 109.2458 111.7618 107.6355 108.6324 107.6348 111.7599 112.2625 109.5982 108.5758 107.6117 106.8079 111.76 109.6001 112.2609 107.61 108.5767 106.8082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 2 1 2 1 1 2 1 2 6 3 6 3 14 14 14 14 -1 -1 -2 -2 180.3866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.53 179.7613 179.1723 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 2 2 2 4 4 4 5 5 5 3 3 3 12 12 12 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 12 16 8 12 16 8 12 16 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 179.9765 -61.3882 61.3434 -61.6391 56.9962 179.7278 61.6009 -179.7638 -57.0322 60.991 179.9965 -60.999 -57.5524 61.4531 -179.5424 179.5299 -61.4646 57.5399 -56.983 65.295 -176.1877 58.3114 -179.4105 -60.8933 -179.2006 -56.9225 61.5947 56.9626 176.1666 -65.3155 -58.3295 60.8744 179.3923 179.1823 -61.6137 56.9042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00137 0.00335 0.00349 0.00511 0.04419 0.04435 0.04460 0.04552 0.04571 0.04615 0.04664 0.04746 0.04747 0.05025 0.05160 0.05837 0.06184 0.08547 0.09823 0.11598 0.12054 0.12173 0.12493 0.12708 0.13057 0.14280 0.14586 0.14711 0.15537 0.15971 0.17889 0.18215 0.21504 0.26670 0.28818 0.29016 0.29402 0.33220 0.33975 0.34120 0.34383 0.34410 0.34501 0.34545 0.34623 0.35108 0.35124 0.35151 0.35211 0.39245 1.44514 Angle between quadratic step and forces= 72.21 degrees. 1 2 0.00004439 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.15467 2.03719 2.72503 2.06811 2.06810 2.92888 2.90492 2.89695 2.89696 2.06845 2.06508 2.06844 2.06886 2.07103 2.06506 2.06887 2.06506 2.07102 1.84045 1.84034 1.95868 1.90820 1.95465 1.95463 1.83089 1.92208 1.92202 1.92446 1.92446 1.93725 1.95062 1.90670 1.95061 1.87859 1.89599 1.87858 1.95058 1.95935 1.91285 1.89500 1.87818 1.86415 1.95058 1.91288 1.95932 1.87815 1.89502 1.86416 3.14834 3.11594 3.13743 3.12715 3.14118 -1.07143 1.07065 -1.07580 0.99477 3.13684 1.07514 -3.13747 -0.99540 1.06449 3.14153 -1.06463 -1.00448 1.07256 -3.13361 3.13339 -1.07276 1.00426 -0.99454 1.13961 -3.07506 1.01773 -3.13130 -1.06279 -3.12764 -0.99349 1.07503 0.99419 3.07469 -1.13997 -1.01804 1.06246 3.13099 3.12732 -1.07536 0.99317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00003 -0.00002 0.00000 -0.00005 -0.00005 -0.00002 -0.00005 -0.00004 -0.00001 -0.00006 -0.00009 -0.00009 -0.00005 -0.00009 -0.00008 -0.00007 -0.00010 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00003 -0.00002 0.00000 -0.00005 -0.00005 -0.00002 -0.00005 -0.00004 -0.00001 -0.00006 -0.00009 -0.00009 -0.00005 -0.00009 -0.00008 -0.00007 -0.00010 -0.00009 2.15466 2.03719 2.72504 2.06810 2.06811 2.92888 2.90490 2.89695 2.89696 2.06846 2.06508 2.06845 2.06887 2.07102 2.06506 2.06887 2.06507 2.07101 1.84044 1.84034 1.95867 1.90821 1.95464 1.95464 1.83088 1.92207 1.92204 1.92446 1.92445 1.93726 1.95061 1.90669 1.95061 1.87860 1.89599 1.87859 1.95058 1.95935 1.91285 1.89501 1.87815 1.86417 1.95058 1.91288 1.95933 1.87813 1.89503 1.86416 3.14833 3.11592 3.13740 3.12714 3.14121 -1.07141 1.07068 -1.07581 0.99476 3.13684 1.07516 -3.13746 -0.99538 1.06443 3.14146 -1.06469 -1.00452 1.07252 -3.13364 3.13333 -1.07282 1.00421 -0.99457 1.13959 -3.07505 1.01767 -3.13135 -1.06281 -3.12769 -0.99352 1.07502 0.99412 3.07459 -1.14006 -1.01810 1.06237 3.13091 3.12725 -1.07546 0.99307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000134 0.000044 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.557611e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 7 7 7 8 8 8 12 12 12 16 16 16 2 6 3 4 5 7 8 12 16 9 10 11 13 14 15 17 18 19 1.1402 1.078 1.442 1.0944 1.0944 1.5499 1.5372 1.533 1.533 1.0946 1.0928 1.0946 1.0948 1.0959 1.0928 1.0948 1.0928 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 3 3 3 8 8 12 7 7 7 9 9 10 7 7 7 13 13 14 7 7 7 17 17 18 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 4 5 7 5 7 7 8 12 16 12 16 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 105.4502 105.4439 112.2239 109.3316 111.9931 111.992 104.9023 110.1273 110.1236 110.2634 110.2632 110.996 111.762 109.2458 111.7618 107.6355 108.6324 107.6348 111.7599 112.2625 109.5982 108.5758 107.6117 106.8079 111.76 109.6001 112.2609 107.61 108.5767 106.8082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 2 1 2 1 2 1 6 3 6 14 14 14 -1 -1 -2 180.3866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.53 179.7613 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 2 2 2 4 4 4 5 5 5 3 3 3 12 12 12 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 8 12 16 8 12 16 8 12 16 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 179.9765 -61.3882 61.3434 -61.6391 56.9962 179.7278 61.6009 -179.7638 -57.0322 60.991 179.9965 -60.999 -57.5524 61.4531 -179.5424 179.5299 -61.4646 57.5399 -56.983 65.295 -176.1877 58.3114 -179.4105 -60.8933 -179.2006 -56.9225 61.5947 56.9626 176.1666 -65.3155 -58.3295 60.8744 179.3923 179.1823 -61.6137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124230157 0.000000 1.140200 0.000000 2.581952 1.442026 0.000000 3.067156 2.029280 1.094395 0.000000 3.066964 2.029197 1.094394 1.785598 0.000000 1.078035 2.218219 3.659958 4.097737 4.097451 0.000000 3.464040 2.484407 1.549895 2.206877 2.206863 4.463731 0.000000 4.844976 3.762712 2.447578 2.711214 2.710873 5.890231 1.537215 0.000000 5.153490 4.053537 2.698733 2.500043 3.069637 6.207913 2.192896 1.094578 0.000000 5.622401 4.609438 3.416133 3.720657 3.720419 6.621197 2.159782 1.092792 1.765522 0.000000 5.153133 4.053343 2.698797 3.070226 2.499735 6.207426 2.192889 1.094573 1.778135 1.765510 0.000000 3.697390 2.982071 2.527341 2.774311 3.494157 4.540518 1.533000 2.519016 2.766472 2.758889 3.485096 0.000000 4.061489 3.317879 2.766008 2.562244 3.785237 4.909542 2.189300 2.771291 2.567844 3.113964 3.784710 1.094796 0.000000 3.122790 2.730044 2.840891 3.185425 3.842231 3.788882 2.196402 3.490949 3.789427 3.766317 4.353622 1.095943 1.778792 0.000000 4.662813 3.994161 3.476501 3.766052 4.333974 5.446037 2.160573 2.758515 3.101296 2.547157 3.768011 1.092780 1.765420 1.757236 0.000000 3.696568 2.981560 2.527289 3.494127 2.774503 4.539475 1.533005 2.519016 3.485103 2.758982 2.766368 2.526714 3.490459 2.780287 2.775451 0.000000 4.059927 3.316848 2.765784 3.785207 2.562262 4.907594 2.189307 2.771436 3.784773 3.114328 2.567892 3.490459 4.347434 3.794351 3.783719 1.094798 0.000000 4.662292 3.993868 3.476468 4.333994 3.766081 5.445323 2.160602 2.758389 3.767984 2.547122 3.100919 2.775636 3.783790 3.121843 2.576260 1.092781 1.765402 0.000000 3.121941 2.729627 2.840969 3.842127 3.186000 3.787734 2.196382 3.490932 4.353610 3.766295 3.789406 2.780121 3.794295 2.583771 3.121344 1.095937 1.778800 1.757236 0.000000 4.2430100 1.7240882 1.7029866 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. NBasis= 193 RedAO= T EigKep= 4.08D-05 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 193 193 193 193 193 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -290.247671442094 -290.247671442 1 2.874593650305e+02 -1.283901611069e+03 3.947526340383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=354278194. IVT= 133037 IEndB= 133037 NGot= 2952790016 MDV= 2602162418 LenX= 2602162418 LenY= 2602124728 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2952789629 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=354151306. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.47D-15 1.67D-09 XBig12= 3.48D+01 2.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.47D-15 1.67D-09 XBig12= 3.31D+00 3.58D-01. 57 vectors produced by pass 2 Test12= 7.47D-15 1.67D-09 XBig12= 8.80D-02 4.83D-02. 57 vectors produced by pass 3 Test12= 7.47D-15 1.67D-09 XBig12= 4.90D-04 5.95D-03. 57 vectors produced by pass 4 Test12= 7.47D-15 1.67D-09 XBig12= 2.91D-06 3.08D-04. 57 vectors produced by pass 5 Test12= 7.47D-15 1.67D-09 XBig12= 1.64D-08 1.86D-05. 41 vectors produced by pass 6 Test12= 7.47D-15 1.67D-09 XBig12= 7.35D-11 1.24D-06. 6 vectors produced by pass 7 Test12= 7.47D-15 1.67D-09 XBig12= 3.51D-13 1.02D-07. 4 vectors produced by pass 8 Test12= 7.47D-15 1.67D-09 XBig12= 4.37D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 393 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.831 -0.048 84.975 0.014 -6.989 63.707 64.482 -0.048 88.370 0.021 -10.206 70.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1283.800S Fri Dec 6 14:04:12 2024 -10.43444 -10.43003 -1.33349 -1.12440 -1.03947 -0.93582 -0.93516 -0.92156 -0.83970 -0.80094 -0.78310 -0.74423 -0.69407 -0.68046 -0.66582 -0.64310 -0.61010 -0.60863 -0.59380 -0.57346 -0.56487 -0.56273 -0.16998 -0.16812 -0.08051 -0.07447 -0.04255 -0.03982 -0.03941 -0.01453 -0.00983 -0.00417 -0.00132 0.00014 0.00775 0.02775 0.03121 0.03299 0.03431 0.04494 0.04964 0.05911 0.07318 0.07580 0.08539 0.09691 0.10269 0.10312 0.11535 0.11982 0.13166 0.13474 0.13728 0.14548 0.17826 0.19100 0.19370 0.20382 0.21635 0.22021 0.22518 0.22855 0.23176 0.24290 0.25250 0.29398 0.30898 0.32512 0.44611 0.45906 0.54899 0.55195 0.56884 0.57376 0.58496 0.61878 0.62901 0.65120 0.68297 0.68815 0.68819 0.70821 0.71868 0.73121 0.78235 0.78962 0.79654 0.79972 0.83171 0.90745 0.92105 0.93080 0.94475 0.95891 0.96218 0.98129 0.98396 0.99329 1.01116 1.03078 1.11373 1.11936 1.12968 1.16904 1.17475 1.21504 1.31265 1.31936 1.33006 1.34143 1.36488 1.40024 1.41375 1.43472 1.53340 1.54978 1.55203 1.66814 1.70607 1.73763 1.73824 1.78418 1.79905 1.82274 1.82645 1.84295 1.85618 1.86945 1.93983 1.94911 1.98526 1.99600 2.00666 2.02662 2.03123 2.04745 2.09189 2.10481 2.11407 2.11798 2.12762 2.13565 2.18837 2.23011 2.25320 2.29087 2.32545 2.34605 2.38012 2.39854 2.50500 2.51999 2.55650 2.64827 2.67348 2.68256 2.69178 2.69800 2.70436 2.74689 2.82529 2.83187 2.84031 2.88547 2.88637 2.91863 2.94830 2.96263 3.15313 3.23504 3.23963 3.24816 3.30645 3.36460 3.39451 3.40933 3.41093 3.43339 3.48559 3.48880 3.64703 4.11907 4.36199 4.52188 4.54165 4.57802 4.68576 4.90894 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C H H H C C H H H C H H H C H H H 0.009509 0.266587 -0.386348 0.241713 0.241708 0.372254 -0.106606 -0.459555 0.179522 0.200578 0.179521 -0.407291 0.181820 0.152712 0.203391 -0.407410 0.181807 0.203405 0.152684 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 8 12 16 C N C C C C C 0.381763 0.266587 0.097072 -0.106606 0.100066 0.130632 0.130486 1.00000 6.18961103e-03 -2.69933719e+00 -1.56952346e-01 6.08313140e+01 -4.77714847e-02 8.49752763e+01 1.36276083e-02 -6.98874527e+00 6.37066883e+01 -12.2734 -8.9214 -0.0011 -0.0011 -0.0004 26.4879 83.7162 154.0818 206.4709 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 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 82.7959 154.0815 206.3193 268.9494 272.1745 307.4270 324.7073 364.9247 387.3647 411.6329 419.9370 547.8586 761.3815 772.2474 786.8105 865.4346 893.2144 906.7672 958.6210 959.1568 981.9760 1057.2045 1075.8222 1246.7608 1249.5458 1273.8500 1340.4612 1353.6581 1427.7562 1433.1103 1462.1859 1467.6111 1486.2563 1490.2546 1494.6403 1521.8392 1523.7423 1526.9831 2369.4144 3056.3650 3059.4316 3065.4159 3092.9222 3133.1669 3135.6708 3147.3616 3160.1935 3162.2295 3162.5340 3165.7683 3427.4838 2.4607 3.3373 1.0721 1.0487 1.0700 2.6181 2.7758 2.1714 3.0742 2.3622 2.0133 3.1960 3.5283 1.3263 1.3153 5.8427 1.6112 2.2244 1.5359 1.5765 1.2139 1.4434 1.4168 2.2852 1.7137 2.9110 1.4448 1.2956 1.2292 1.2529 1.1904 1.0915 1.0420 1.0403 1.0440 1.0553 1.0625 1.0641 4.5448 1.0388 1.0388 1.0375 1.0572 1.1020 1.1018 1.1039 1.1077 1.1021 1.1020 1.1007 1.2332 0.0099 0.0467 0.0269 0.0447 0.0467 0.1458 0.1724 0.1704 0.2718 0.2358 0.2092 0.5652 1.2051 0.4660 0.4798 2.5783 0.7574 1.0776 0.8316 0.8545 0.6897 0.9505 0.9661 2.0929 1.5765 2.7831 1.5295 1.3988 1.4764 1.5160 1.4995 1.3852 1.3562 1.3612 1.3741 1.4400 1.4534 1.4619 15.0332 5.7175 5.7286 5.7441 5.9587 6.3739 6.3828 6.4427 6.5179 6.4933 6.4939 6.4992 8.5354 3.9009 14.6673 0.7783 0.0053 0.7934 6.3277 4.1612 14.3854 3.0602 2.9943 0.3080 10.0156 2.4780 33.0604 31.7344 0.3350 0.1869 0.9482 0.6501 1.6974 0.1236 0.6660 0.0247 15.1341 0.0325 17.4440 4.4073 7.0515 13.9044 20.6765 12.5165 5.4453 1.2876 0.0097 0.0259 23.6406 12.7423 17.3864 35.2338 17.1206 25.2167 3.8167 4.4378 5.3431 35.4904 15.8014 2.1630 2.0478 1.5091 15.9430 265.7310 0.22 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 -0.28 -0.04 0.15 -0.28 0.04 -0.15 0.42 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.18 0.04 -0.10 0.06 0.00 0.00 0.18 -0.04 0.10 -0.06 0.13 -0.01 -0.05 0.34 -0.01 -0.22 0.07 -0.11 0.08 0.06 0.08 -0.06 -0.13 0.01 -0.05 -0.34 0.01 0.08 -0.06 -0.08 -0.22 -0.07 0.11 0.00 0.23 0.25 0.00 0.07 -0.06 0.00 0.02 -0.13 0.00 0.03 -0.13 0.00 0.03 -0.13 0.00 0.37 0.50 0.00 -0.05 -0.05 0.00 0.05 0.10 0.00 0.13 0.11 0.00 -0.03 0.21 0.00 0.13 0.11 0.00 -0.15 -0.06 0.00 -0.09 -0.07 -0.01 -0.21 -0.15 -0.02 -0.22 0.03 0.00 -0.15 -0.06 0.00 -0.09 -0.07 0.02 -0.22 0.03 0.01 -0.21 -0.15 0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.10 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.16 0.19 0.28 0.42 0.00 0.00 -0.16 -0.19 -0.28 -0.02 0.03 -0.01 -0.01 -0.25 -0.04 0.10 0.18 0.21 -0.16 0.19 -0.23 -0.02 -0.03 0.01 -0.01 0.25 0.04 -0.16 -0.20 0.23 0.11 -0.18 -0.21 0.01 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.06 0.01 0.04 -0.06 -0.01 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.25 -0.17 -0.33 -0.39 0.00 0.00 0.25 0.18 0.33 0.01 0.00 0.01 0.00 -0.25 0.00 0.14 0.12 0.19 -0.11 0.13 -0.17 0.01 0.00 -0.01 0.00 0.28 -0.01 -0.13 -0.15 0.18 0.16 -0.13 -0.21 0.00 0.03 0.00 0.00 0.01 -0.04 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 0.05 0.02 0.00 -0.01 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.02 0.02 0.00 -0.43 0.02 0.23 0.18 0.32 -0.19 0.20 -0.26 -0.01 -0.02 0.02 0.00 -0.41 0.02 0.18 0.19 -0.25 -0.22 0.17 0.31 0.00 -0.11 -0.02 0.00 -0.01 0.17 0.00 -0.04 0.04 0.00 -0.12 0.05 0.00 -0.12 0.05 0.00 -0.19 -0.17 0.00 0.03 -0.04 0.00 0.16 0.14 0.00 0.29 0.16 0.00 0.02 0.32 0.00 0.29 0.16 -0.06 -0.02 -0.14 0.01 -0.17 -0.26 -0.05 0.04 -0.06 -0.25 0.05 -0.23 0.06 -0.01 -0.14 -0.01 -0.17 -0.26 0.25 0.05 -0.23 0.05 0.04 -0.06 -0.08 0.00 0.00 0.23 0.00 0.00 0.09 0.00 0.00 0.12 -0.15 -0.04 0.11 0.15 0.04 -0.35 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 -0.12 -0.11 -0.02 -0.26 0.00 0.00 -0.12 0.12 0.02 -0.03 0.18 0.05 -0.05 0.17 0.08 -0.08 0.28 0.19 0.09 0.29 -0.10 -0.02 -0.17 -0.05 -0.04 -0.17 -0.08 0.09 -0.29 0.10 -0.08 -0.28 -0.19 -0.11 0.00 0.00 0.22 0.00 0.00 -0.12 0.00 0.00 -0.37 -0.14 0.33 -0.37 0.14 -0.33 -0.39 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.11 0.14 0.00 0.24 0.00 0.00 0.11 -0.14 0.00 -0.02 -0.07 0.00 -0.02 -0.14 0.01 0.06 -0.09 -0.01 -0.09 -0.09 0.03 -0.02 0.07 0.00 -0.02 0.14 -0.01 -0.09 0.09 -0.03 0.06 0.09 0.01 0.00 0.05 -0.08 0.00 0.19 0.20 0.00 0.09 0.07 -0.01 0.03 0.07 0.01 0.03 0.07 0.00 -0.08 -0.33 0.00 0.07 -0.01 0.00 -0.02 -0.15 0.00 -0.15 -0.18 0.00 0.11 -0.33 0.00 -0.15 -0.17 0.02 -0.14 0.00 0.00 -0.21 0.03 0.17 -0.23 -0.12 -0.10 -0.25 0.13 -0.02 -0.14 0.00 0.00 -0.21 0.03 0.10 -0.25 0.13 -0.17 -0.24 -0.12 0.00 -0.06 0.02 0.00 -0.04 0.05 0.00 -0.07 -0.08 0.00 -0.14 -0.07 0.00 -0.14 -0.08 0.00 -0.08 0.00 0.00 0.04 -0.15 0.00 0.15 -0.02 -0.01 0.26 0.00 0.00 0.04 0.13 0.00 0.26 0.00 0.16 -0.01 0.05 -0.01 -0.03 0.30 0.37 -0.01 0.05 0.31 -0.03 0.08 -0.16 -0.01 0.05 0.01 -0.03 0.30 -0.31 -0.03 0.08 -0.37 -0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.27 -0.06 -0.28 0.27 0.06 0.28 0.02 0.00 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 0.23 0.21 -0.13 0.26 0.00 0.00 0.23 -0.20 0.13 -0.08 -0.02 0.13 -0.17 -0.03 0.28 0.04 -0.04 0.12 0.02 -0.04 0.16 -0.08 0.02 -0.13 -0.17 0.03 -0.28 0.02 0.04 -0.16 0.04 0.04 -0.12 0.00 0.09 -0.09 0.00 0.20 0.14 0.00 -0.05 -0.10 -0.01 -0.09 -0.09 0.01 -0.09 -0.09 0.00 -0.02 -0.30 0.00 -0.19 -0.07 0.00 -0.18 0.13 0.00 -0.09 0.14 0.00 -0.28 0.25 0.00 -0.09 0.14 0.05 0.04 -0.02 0.01 0.19 0.05 -0.12 0.15 0.13 0.31 0.16 -0.16 -0.05 0.04 -0.02 -0.01 0.19 0.05 -0.31 0.16 -0.16 0.12 0.16 0.13 0.00 0.00 0.02 0.00 -0.04 -0.07 0.00 0.13 0.24 0.01 0.25 0.23 -0.01 0.25 0.23 0.00 0.04 0.10 0.00 0.02 0.02 0.00 -0.13 0.08 -0.01 -0.10 0.10 0.00 -0.17 0.14 0.01 -0.10 0.10 0.20 0.02 -0.14 0.23 -0.04 -0.18 0.26 -0.03 -0.20 0.13 -0.03 -0.09 -0.20 0.01 -0.14 -0.23 -0.04 -0.18 -0.13 -0.03 -0.09 -0.26 -0.03 -0.20 -0.16 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.98 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.14 0.00 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.46 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.12 0.00 -0.14 0.15 0.00 0.46 -0.32 -0.06 0.31 -0.23 0.06 0.31 -0.23 0.00 -0.29 0.06 0.00 0.01 0.01 0.00 -0.08 0.06 0.02 -0.24 0.02 0.00 0.09 -0.17 -0.01 -0.24 0.02 0.00 0.00 0.00 -0.01 0.03 0.02 -0.02 0.02 0.03 0.06 0.03 -0.04 0.00 0.00 0.00 0.01 0.03 0.02 -0.06 0.03 -0.04 0.02 0.02 0.03 0.01 0.00 0.00 -0.05 0.00 0.00 0.19 0.00 0.00 -0.20 0.21 0.55 -0.20 -0.21 -0.55 0.04 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.07 -0.03 0.04 -0.11 0.07 0.11 -0.14 0.05 0.15 0.09 0.04 -0.03 -0.07 0.02 -0.04 -0.11 -0.07 -0.11 0.09 -0.04 0.03 -0.14 -0.05 -0.15 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 -0.14 -0.14 0.00 -0.21 -0.15 0.00 -0.21 -0.15 0.00 0.00 -0.04 0.00 0.17 0.08 0.00 -0.07 0.14 0.02 -0.35 0.07 0.00 0.21 -0.23 -0.02 -0.35 0.07 0.05 0.06 -0.01 0.13 -0.10 -0.13 0.19 -0.07 -0.19 -0.24 -0.06 0.14 -0.05 0.06 -0.01 -0.13 -0.10 -0.13 0.24 -0.06 0.14 -0.19 -0.07 -0.19 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 -0.05 0.03 0.01 0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.06 -0.01 0.00 -0.07 -0.20 0.16 -0.11 -0.02 0.02 -0.07 0.22 -0.15 -0.04 0.03 0.12 0.20 -0.07 -0.24 -0.22 -0.09 -0.04 -0.45 -0.02 0.16 -0.03 -0.02 -0.12 0.22 0.06 0.26 -0.43 0.01 -0.14 -0.25 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 -0.06 0.10 0.00 0.14 0.01 0.03 -0.16 -0.08 -0.01 0.42 -0.37 -0.04 -0.14 -0.09 0.08 -0.06 0.00 0.23 0.13 -0.21 -0.29 0.06 0.15 0.12 0.10 -0.20 -0.08 -0.06 -0.01 -0.21 0.14 -0.18 -0.16 0.10 -0.21 0.27 0.07 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.12 -0.33 0.26 -0.20 0.00 0.00 -0.12 0.33 -0.26 -0.04 0.05 -0.04 -0.23 -0.12 0.23 0.34 -0.03 -0.12 0.01 -0.10 0.15 -0.04 -0.05 0.04 -0.23 0.12 -0.24 0.01 0.10 -0.15 0.34 0.03 0.12 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.07 0.02 -0.03 0.04 -0.01 -0.03 0.04 0.00 0.01 0.01 0.00 0.03 -0.06 0.00 0.02 0.11 0.05 -0.30 0.00 0.00 0.32 -0.29 -0.05 -0.30 0.00 -0.07 -0.02 -0.06 -0.30 0.04 0.30 0.14 0.07 0.07 0.28 -0.01 -0.06 0.07 -0.02 -0.06 0.30 0.04 0.30 -0.28 -0.01 -0.06 -0.14 0.07 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.20 -0.06 0.00 -0.20 0.02 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.08 0.24 -0.19 0.14 0.00 0.00 0.08 -0.24 0.19 0.02 0.10 0.00 0.05 -0.17 -0.06 0.27 -0.10 -0.26 -0.28 -0.09 0.22 0.02 -0.10 0.00 0.05 0.17 0.06 -0.28 0.09 -0.22 0.27 0.10 0.26 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.05 -0.24 -0.07 -0.04 -0.24 -0.07 0.00 0.00 0.01 0.00 0.29 0.00 0.00 -0.10 -0.03 -0.08 0.07 0.12 0.00 -0.29 0.23 0.08 0.07 0.12 0.00 -0.11 0.01 0.03 0.27 -0.02 -0.22 0.09 0.25 0.16 0.11 -0.24 0.00 -0.11 0.01 -0.03 0.27 -0.02 -0.16 0.11 -0.24 0.22 0.09 0.25 -0.01 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.06 0.54 -0.19 0.07 -0.54 0.19 -0.03 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 0.07 0.17 -0.18 0.16 0.00 0.00 0.07 -0.17 0.18 -0.06 0.01 0.00 -0.16 -0.03 0.15 0.04 0.03 0.03 -0.01 -0.05 0.09 -0.06 -0.01 0.00 -0.16 0.03 -0.15 -0.01 0.05 -0.09 0.04 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.02 0.03 0.00 -0.07 -0.10 -0.08 0.18 0.03 0.08 0.18 0.03 0.00 -0.01 -0.01 0.00 0.00 0.34 0.00 0.00 -0.10 -0.08 0.28 0.04 0.00 -0.12 0.08 0.08 0.28 0.04 -0.02 0.00 -0.12 -0.17 0.04 0.15 0.33 0.10 0.06 0.31 -0.09 0.01 0.02 0.00 -0.12 0.17 0.04 0.15 -0.31 -0.09 0.01 -0.33 0.10 0.06 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.62 -0.01 0.00 0.63 0.01 0.02 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 0.05 0.04 -0.12 0.19 0.00 0.00 0.05 -0.04 0.12 -0.04 0.00 -0.01 -0.13 0.00 0.12 -0.02 0.07 0.10 0.00 -0.07 0.08 -0.04 0.00 0.01 -0.13 0.00 -0.12 0.00 0.07 -0.08 -0.01 -0.07 -0.10 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.11 -0.05 -0.18 0.61 0.24 0.17 0.61 0.24 0.00 -0.02 0.00 0.00 0.06 -0.07 0.00 -0.02 0.02 0.02 -0.01 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.07 0.04 -0.10 0.01 0.05 -0.08 0.02 -0.04 -0.01 -0.02 0.01 0.02 0.07 0.04 0.08 0.02 -0.04 0.10 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 0.03 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.10 -0.06 -0.16 -0.44 0.13 0.00 -0.27 0.41 0.16 -0.44 0.13 0.04 0.01 -0.03 -0.10 -0.02 0.17 -0.17 0.09 0.09 -0.17 -0.10 0.10 -0.04 0.01 -0.03 0.10 -0.02 0.17 0.17 -0.10 0.10 0.16 0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.03 -0.08 0.00 0.00 -0.01 -0.02 -0.03 0.09 0.00 -0.05 -0.19 0.03 0.36 -0.34 0.12 0.11 -0.39 -0.11 0.09 0.09 0.00 0.05 -0.19 -0.03 -0.36 -0.40 0.11 -0.09 -0.34 -0.12 -0.11 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.02 0.15 0.21 -0.19 -0.15 0.21 -0.19 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.06 -0.03 -0.09 -0.25 0.07 0.00 -0.14 0.23 0.09 -0.25 0.07 -0.06 0.00 0.04 0.15 -0.05 -0.27 0.22 -0.10 -0.11 0.30 0.10 -0.08 0.06 0.00 0.04 -0.15 -0.05 -0.27 -0.31 0.10 -0.08 -0.22 -0.11 -0.11 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.03 -0.06 -0.36 -0.22 0.46 0.36 -0.22 0.46 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.06 -0.11 -0.10 0.00 -0.10 0.15 -0.06 -0.11 -0.10 -0.03 0.00 0.02 0.06 0.05 -0.11 0.15 -0.07 -0.07 0.08 0.08 -0.08 0.03 0.00 0.02 -0.06 0.05 -0.11 -0.08 0.08 -0.08 -0.15 -0.07 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.04 0.11 0.08 -0.04 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.32 0.06 0.43 0.00 0.15 -0.24 0.32 0.06 0.43 0.01 0.01 0.01 -0.05 -0.19 0.07 -0.14 -0.12 -0.19 0.10 0.11 -0.11 -0.01 0.01 0.02 0.05 -0.19 0.08 -0.10 0.11 -0.11 0.14 -0.12 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 -0.14 -0.05 0.21 0.00 0.00 0.02 0.14 0.05 0.02 0.02 0.02 -0.10 -0.34 0.16 -0.29 -0.20 -0.31 0.15 0.17 -0.18 0.02 -0.02 -0.02 -0.10 0.34 -0.16 0.15 -0.17 0.18 -0.29 0.20 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.23 0.08 -0.35 0.00 0.00 -0.02 -0.23 -0.08 -0.01 0.03 -0.02 0.05 -0.36 -0.11 -0.21 0.11 0.11 0.27 -0.17 0.24 -0.01 -0.03 0.02 0.05 0.36 0.11 0.27 0.17 -0.24 -0.21 -0.11 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.07 0.02 -0.10 -0.07 0.02 -0.10 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.01 0.00 0.09 -0.03 -0.13 0.00 -0.07 0.11 -0.09 -0.03 -0.13 0.02 -0.01 0.02 -0.14 0.15 0.25 0.03 -0.22 -0.30 -0.18 0.26 -0.34 -0.02 -0.01 0.02 0.14 0.15 0.25 0.18 0.25 -0.33 -0.03 -0.22 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.01 -0.01 -0.07 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 -0.40 -0.11 0.56 0.00 0.00 0.03 0.40 0.11 0.01 0.01 -0.02 0.07 -0.10 -0.11 -0.06 0.14 0.18 0.08 -0.17 0.21 0.01 -0.01 0.02 0.07 0.10 0.12 0.08 0.17 -0.21 -0.06 -0.15 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 0.00 -0.02 -0.19 0.00 0.24 0.00 0.10 -0.15 0.19 0.01 0.24 -0.01 -0.02 0.00 0.05 0.42 -0.06 0.34 0.05 0.11 -0.27 -0.01 -0.02 0.01 -0.02 0.00 -0.05 0.42 -0.06 0.27 -0.01 -0.02 -0.34 0.05 0.11 0.00 -0.32 0.17 0.00 0.36 -0.19 0.00 -0.02 0.02 -0.03 -0.06 0.01 0.03 -0.06 0.01 0.00 -0.74 0.39 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 0.34 -0.02 0.24 0.00 0.41 -0.29 0.00 -0.24 -0.18 -0.03 0.01 -0.02 0.33 0.02 -0.23 0.00 0.23 0.17 0.00 -0.41 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.17 -0.01 0.11 0.00 -0.12 -0.09 -0.16 -0.01 0.11 0.03 0.01 -0.02 -0.32 0.01 -0.22 0.00 -0.38 0.26 0.00 0.22 0.16 -0.03 0.01 -0.02 0.33 0.01 -0.22 0.00 0.22 0.17 0.01 -0.39 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.48 -0.03 0.34 0.00 -0.35 -0.28 -0.48 -0.03 0.34 -0.01 0.00 0.01 0.11 0.00 0.07 0.00 0.13 -0.09 0.00 -0.07 -0.06 0.01 0.00 0.01 -0.11 0.00 0.07 0.00 -0.07 -0.06 0.00 0.13 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.58 -0.02 0.40 -0.58 -0.02 0.40 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.05 0.00 0.03 -0.03 0.04 -0.04 0.41 0.00 0.27 -0.01 -0.40 0.28 0.00 -0.12 -0.11 -0.03 -0.04 0.04 0.40 0.00 -0.27 0.00 0.11 0.10 -0.01 0.39 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.04 0.40 -0.01 0.27 -0.01 -0.40 0.27 0.00 -0.10 -0.10 0.03 0.04 -0.04 -0.41 -0.01 0.28 0.00 -0.10 -0.10 0.02 -0.41 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.57 -0.04 0.41 -0.02 0.00 0.00 0.56 0.04 -0.41 0.00 0.00 0.00 0.03 0.00 0.02 0.00 -0.03 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.02 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.54 -0.01 0.39 0.54 0.01 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 0.02 0.01 -0.08 0.00 -0.05 0.00 -0.03 0.03 0.00 -0.16 -0.12 0.01 -0.02 -0.01 -0.07 0.00 0.05 0.00 0.15 0.12 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.13 0.18 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 0.03 0.00 -0.02 -0.02 -0.05 -0.04 0.25 -0.02 0.16 0.00 0.08 -0.07 -0.01 0.48 0.37 -0.02 0.04 0.04 0.24 0.02 -0.16 -0.01 -0.46 -0.36 0.00 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.21 -0.02 0.14 0.00 0.53 0.41 -0.21 -0.02 0.14 0.01 0.03 0.02 -0.15 0.01 -0.10 0.00 -0.05 0.05 0.01 -0.31 -0.24 -0.01 0.03 0.03 0.16 0.01 -0.11 -0.01 -0.33 -0.26 0.00 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.17 -0.02 0.12 0.00 0.45 0.34 -0.18 -0.02 0.12 -0.01 -0.04 -0.03 0.19 -0.01 0.12 0.00 0.07 -0.06 -0.01 0.38 0.29 0.01 -0.04 -0.03 -0.19 -0.01 0.12 0.01 0.38 0.30 0.00 0.07 -0.06 0.00 -0.12 0.06 0.00 0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.88 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 7 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 12.00000 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 98.09697 425.34455 1046.78012 1059.75068 -0.00189 -2.0E-5 1.0 0.99999 0.00339 0.00189 -0.00339 0.99999 1.0E-5 asymmetric 1 0.20363 0.08274 0.08173 4.24301 1.72409 1.70299 449816.3 119.12 221.69 296.85 386.96 391.60 442.32 467.18 525.04 557.33 592.25 604.19 788.25 1095.46 1111.09 1132.04 1245.17 1285.13 1304.63 1379.24 1380.01 1412.84 1521.08 1547.87 1793.81 1797.82 1832.78 1928.62 1947.61 2054.22 2061.92 2103.76 2111.56 2138.39 2144.14 2150.45 2189.58 2192.32 2196.99 3409.05 4397.42 4401.83 4410.44 4450.02 4507.92 4511.53 4528.35 4546.81 4549.74 4550.18 4554.83 4931.38 0.171326 0.180002 0.180946 0.139127 -290.076345 -290.067670 -290.066726 -290.108544 112.953 32.521 88.015 0.000 0.000 0.000 0.889 2.981 39.661 0.889 2.981 27.647 111.175 26.559 20.707 1 0.600 1.961 3.823 2 0.620 1.898 2.621 3 0.641 1.831 2.076 4 0.673 1.730 1.603 5 0.675 1.725 1.582 6 0.697 1.660 1.376 7 0.709 1.626 1.286 8 0.738 1.544 1.101 9 0.756 1.497 1.010 10 0.776 1.445 0.921 11 0.783 1.427 0.892 12 0.903 1.144 0.549 0.101424e-63 -63.993859 -147.351305 0.646342e+15 14.810463 34.102351 0.108008e-76 -76.966544 -177.222017 1 0.248627e+01 0.395548 0.910784 2 0.131442e+01 0.118733 0.273392 3 0.964073e+00 -0.015890 -0.036588 4 0.718964e+00 -0.143293 -0.329944 5 0.709275e+00 -0.149185 -0.343512 6 0.615998e+00 -0.210421 -0.484512 7 0.577292e+00 -0.238605 -0.549408 8 0.500615e+00 -0.300496 -0.691917 9 0.464340e+00 -0.333164 -0.767138 10 0.429280e+00 -0.367259 -0.845646 11 0.418153e+00 -0.378665 -0.871908 12 0.287036e+00 -0.542064 -1.248149 0.688300e+02 1.837778 4.231639 1 0.303605e+01 0.482309 1.110557 2 0.190630e+01 0.280192 0.645166 3 0.158602e+01 0.200308 0.461227 4 0.137573e+01 0.138534 0.318987 5 0.136780e+01 0.136022 0.313201 6 0.129338e+01 0.111726 0.257260 7 0.126372e+01 0.101650 0.234058 8 0.120754e+01 0.081902 0.188587 9 0.118236e+01 0.072749 0.167510 10 0.115900e+01 0.064084 0.147558 11 0.115181e+01 0.061380 0.141332 12 0.107653e+01 0.032027 0.073745 0.100000e+01 0.000000 0.000000 0.381890e+08 7.581939 17.458059 0.245893e+06 5.390746 12.412652 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0157 -6.8610 -0.3989 6.8726 -40.4175 -11.4250 -37.6997 -0.0601 0.0062 -2.9210 -10.5701 18.4224 -7.8523 -0.0601 0.0062 -2.9210 -0.0602 -95.5854 -4.3653 0.1800 -0.6754 -2.9760 -0.0127 -3.9578 17.0666 -0.0399 -218.4898 -283.1613 -222.3753 0.4054 -0.0133 -0.3564 -52.5842 -0.0094 5.1384 -144.4828 -69.7505 -128.0618 1.8152 0.1221 0.1083 0 -290.2476714 1.474E-9 3.766E-6 0.171326 0.1800016 C01 [X(C6H12N1)] 0.0051852 -2.6916126 -0.1632967 0.2360544 0.0005972 -0.0001516 0.0005958 -0.0653684 0.0862451 -0.0004801 0.2515451 0.1825873 -0.0165437 -0.0000062 -0.00003 -0.0000288 -0.0134441 -0.0074217 0.0003022 -0.1748587 -0.0315106 0.0920748 -0.0002732 0.0001231 -0.0001846 0.2148296 -0.058538 0.0002526 -0.1196546 0.0790277 0.0532949 -0.0565505 -0.0435671 -0.0253258 0.0223476 0.0150001 -0.0156069 0.0133459 0.1071225 0.0529667 0.0566977 0.0435091 0.0254568 0.0225919 0.0151755 0.0155519 0.0134052 0.10711 0.2523757 -0.0005381 0.0002107 -0.0005625 0.5188651 -0.0986115 0.0002684 -0.1198631 0.3017311 0.1516164 -0.0002849 -0.0002071 -0.0003596 0.3188251 0.1082873 -0.0006717 0.3433863 0.1231993 0.0493493 0.0001467 0.0000315 0.0001556 -0.0407851 -0.0187738 0.0002324 -0.1285246 0.0286851 -0.0521928 0.0083536 -0.1057516 -0.0372897 0.0654029 -0.0043389 -0.0764342 0.0355844 0.0117683 0.0966695 0.0002139 0.0000767 0.0002071 -0.0276324 -0.0321874 0.0001418 -0.0741912 -0.0004023 -0.0523725 -0.0087489 0.1057529 0.0369193 0.0654532 -0.0039894 0.0762929 0.0358338 0.0118359 0.0105698 -0.0105783 0.02665 -0.0076704 -0.0200606 -0.0481896 0.0166885 -0.0745156 0.0057964 -0.0597397 -0.0064585 -0.0469415 -0.0076136 0.0900851 0.0044581 -0.113656 0.0050468 -0.011628 0.0422984 0.0316077 -0.001523 -0.022723 -0.0933596 0.1294717 0.0263267 0.097445 0.0090747 0.0753189 -0.0248723 -0.0116996 0.0063844 -0.0172683 -0.0862373 0.0195377 -0.0660608 0.0361736 0.0105077 0.0106857 -0.0265117 0.0078572 -0.0199997 -0.0482808 -0.0164601 -0.0745424 0.0058087 -0.059843 0.0060575 0.0469305 0.0071888 0.0901115 0.0045914 0.113634 0.0053812 -0.0116103 0.0753086 0.0251744 0.0119665 -0.0060998 -0.0172302 -0.0861884 -0.0193 -0.0661137 0.0362068 0.0422866 -0.0312236 0.0011321 0.0230929 -0.0933637 0.1295276 -0.02662 0.097351 0.0090239 60.831314|-0.0477715|84.9752763|0.0136276|-6.9887453|63.7066883 0.000000459 0.000003884 0.000006128 -0.000003016 -0.000006366 0.000006532 -0.000000275 0.000001262 -0.000001682 -0.000000531 -0.000005268 0.000003330 0.000000828 -0.000005200 0.000001839 -0.000002044 0.000002565 0.000009579 0.000001873 0.000004279 0.000001623 0.000001242 -0.000006618 -0.000002498 -0.000000541 -0.000004094 -0.000005541 0.000000277 -0.000000125 -0.000004656 0.000001857 -0.000004602 -0.000005287 0.000002421 -0.000005785 0.000000573 -0.000002507 0.000002994 -0.000001828 0.000000226 0.000005508 -0.000001720 -0.000001317 0.000007824 -0.000003029 -0.000002012 -0.000004624 -0.000000882 0.000002257 0.000001445 -0.000001165 0.000001379 0.000006801 -0.000001825 -0.000000576 0.000006121 0.000000509 86.07090000000001 AuxInfo=1/0/N:1;3;7;8;12;16;2;4;5;6;9;10;11;13;14;15;17;18;19/rA:19nC0N0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0057,-2.7334,.1882;.0036,-1.7269,-.3475;.0011,-.4346,-.9874;-.8917,-.4243,-1.6201;.8939,-.4211,-1.6203;.0078,-3.6889,.6873;-.0009,.7274,.0383;-.0028,2.0068,-.8138;-.8918,2.0699,-1.4492;-.0043,2.8785,-.1548;.8863,2.0728,-1.4488;-1.2642,.6644,.9043;-2.1746,.6915,.2967;-1.2915,-.232,1.5342;-1.2903,1.5247,1.5776;1.2625,.6683,.9046;2.1729,.698,.2973;1.2859,1.5289,1.5777;1.2922,-.2278,1.5348;