Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 153 (6D, 7F) 6-31G(d) 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RPBE1PBE 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq PBE1PBE/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5171,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3337,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3337,-.515,-2.3175; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench631/PBE1PBE/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq PBE1PBE/6-31 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-13,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-13/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5148 1.6318 1.0804 1.4124 1.6318 1.0804 1.4124 1.0789 1.3679 1.0815 1.424 1.0814 1.5423 1.5423 1.0794 1.3611 1.0811 1.0794 1.3611 1.0811 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 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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.0835 118.3389 112.0428 115.0001 120.2166 115.0835 118.3389 112.0428 115.0001 120.2166 115.0392 115.2211 115.0392 115.2211 122.7009 120.9164 118.9468 120.1367 117.9977 114.854 114.854 113.8298 113.8298 73.6847 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 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 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 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -152.1024 152.1024 0.0 -3.5399 148.0012 -145.5292 6.0119 37.7824 -140.2507 -32.9257 149.0411 -171.5843 10.3825 3.5399 -148.0012 145.5292 -6.0119 -37.7824 140.2507 32.9257 -149.0411 171.5843 -10.3825 -149.1319 30.8681 149.1319 -30.8681 0.0 180.0 180.0 -41.3624 41.3624 0.0 138.6376 -138.6376 -152.3718 13.7292 -12.0041 154.0968 97.3207 -96.5783 152.3718 -13.7292 12.0041 -154.0968 -97.3207 96.5783 23.3524 -158.6353 -171.6904 6.3219 -23.3524 158.6353 171.6904 -6.3219 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|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 90 63 A' A" 90 63 A' A" 288 153 435.1524578997 12 2.25e+00 60 F Berny optimization. saddle point Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01259 0.00611 0.01122 0.01276 0.01308 0.01730 0.01753 0.01922 0.02030 0.02137 0.02320 0.02713 0.02975 0.03159 0.05429 0.05662 0.06274 0.06580 0.06920 0.10074 0.10234 0.10597 0.10927 0.10967 0.11374 0.12626 0.14331 0.14546 0.16529 0.17591 0.22229 0.23370 0.29800 0.32669 0.37480 0.37792 0.38142 0.38182 0.38214 0.38238 0.38605 0.38630 0.38650 0.39056 0.39254 0.42710 0.47713 0.54808 A24 D38 D44 D53 D49 1 -0.34672 -0.30312 0.30312 -0.23651 0.23651 D42 D48 D54 D50 D35 1 2 0.00017149 0.00000002 0.00000540 0.00000540 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.84031 3.07242 2.05243 2.70112 3.07242 2.05243 2.70112 2.04836 2.59648 2.05207 2.72465 2.05510 2.90183 2.90183 2.04941 2.56641 2.05136 2.04941 2.56641 2.05136 2.01083 2.08040 1.94611 2.01158 2.08770 2.01083 2.08040 1.94611 2.01158 2.08770 2.01752 2.00704 2.01752 2.00704 2.13607 2.11484 2.06889 2.09946 2.03313 1.98872 1.98872 1.98241 1.98241 1.39732 2.02871 2.08198 2.16473 2.09130 2.07939 2.11156 2.02871 2.08198 2.16473 2.09130 2.07939 2.11156 0.00000 -2.66561 2.66561 -0.00000 -0.06381 2.57996 -2.51841 0.12535 0.69399 -2.40174 -0.54913 2.63832 -2.94468 0.24278 0.06381 -2.57996 2.51841 -0.12535 -0.69399 2.40174 0.54913 -2.63832 2.94468 -0.24278 -2.60642 0.53517 2.60642 -0.53517 0.00000 3.14159 3.14159 -0.78068 0.78068 -0.00000 2.36091 -2.36091 -2.66841 0.34499 -0.28456 2.72884 1.66171 -1.60808 2.66841 -0.34499 0.28456 -2.72884 -1.66171 1.60808 0.31462 -2.87370 -2.96578 0.12908 -0.31462 2.87370 2.96578 -0.12908 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00004 -0.00000 -0.00003 -0.00000 -0.00000 -0.00003 -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 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00011 0.00000 -0.00001 -0.00011 -0.00000 0.00001 -0.00001 -0.00008 -0.00001 -0.00011 -0.00011 -0.00001 0.00004 -0.00000 -0.00001 0.00004 -0.00000 -0.00002 -0.00007 0.00005 0.00000 0.00004 -0.00002 -0.00007 0.00005 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00004 -0.00006 0.00002 0.00004 0.00007 0.00007 0.00000 0.00000 -0.00032 -0.00007 0.00003 -0.00000 -0.00005 0.00007 -0.00002 -0.00007 0.00003 -0.00000 -0.00005 0.00007 -0.00002 0.00000 0.00010 -0.00010 0.00000 0.00004 0.00001 -0.00009 -0.00012 -0.00000 0.00007 0.00003 0.00010 -0.00012 -0.00005 -0.00004 -0.00001 0.00009 0.00012 0.00000 -0.00007 -0.00003 -0.00010 0.00012 0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00016 -0.00016 0.00000 0.00016 -0.00016 -0.00038 -0.00023 -0.00021 -0.00007 -0.00032 -0.00018 0.00038 0.00023 0.00021 0.00007 0.00032 0.00018 0.00017 0.00010 0.00033 0.00025 -0.00017 -0.00010 -0.00033 -0.00025 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 -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 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00004 0.00002 -0.00001 -0.00010 0.00002 -0.00001 -0.00010 0.00000 0.00001 -0.00001 -0.00006 -0.00001 -0.00011 -0.00011 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00006 0.00005 0.00000 0.00003 -0.00002 -0.00006 0.00005 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00004 -0.00005 0.00002 0.00005 0.00007 0.00007 0.00001 0.00001 -0.00031 -0.00005 0.00005 0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00005 0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00010 -0.00010 -0.00000 0.00004 0.00001 -0.00008 -0.00010 -0.00001 0.00007 0.00001 0.00009 -0.00013 -0.00004 -0.00004 -0.00001 0.00008 0.00010 0.00001 -0.00007 -0.00001 -0.00009 0.00013 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00015 -0.00015 0.00000 0.00015 -0.00015 -0.00038 -0.00023 -0.00022 -0.00007 -0.00033 -0.00018 0.00038 0.00023 0.00022 0.00007 0.00033 0.00018 0.00019 0.00010 0.00034 0.00026 -0.00019 -0.00010 -0.00034 -0.00026 2.84034 3.07244 2.05242 2.70102 3.07244 2.05242 2.70102 2.04836 2.59650 2.05206 2.72459 2.05509 2.90172 2.90172 2.04940 2.56644 2.05136 2.04940 2.56644 2.05136 2.01081 2.08034 1.94617 2.01158 2.08773 2.01081 2.08034 1.94617 2.01158 2.08773 2.01751 2.00708 2.01751 2.00708 2.13603 2.11487 2.06884 2.09948 2.03318 1.98879 1.98879 1.98243 1.98243 1.39700 2.02866 2.08203 2.16474 2.09125 2.07945 2.11154 2.02866 2.08203 2.16474 2.09125 2.07945 2.11154 0.00000 -2.66552 2.66552 -0.00000 -0.06377 2.57997 -2.51849 0.12525 0.69398 -2.40166 -0.54913 2.63842 -2.94481 0.24273 0.06377 -2.57997 2.51849 -0.12525 -0.69398 2.40166 0.54913 -2.63842 2.94481 -0.24273 -2.60641 0.53519 2.60641 -0.53519 0.00000 3.14159 3.14159 -0.78053 0.78053 0.00000 2.36107 -2.36107 -2.66879 0.34476 -0.28477 2.72878 1.66138 -1.60826 2.66879 -0.34476 0.28477 -2.72878 -1.66138 1.60826 0.31481 -2.87360 -2.96544 0.12934 -0.31481 2.87360 2.96544 -0.12934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001033 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.601353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.503 1.6259 1.0861 1.4294 1.6259 1.0861 1.4294 1.0839 1.374 1.0859 1.4418 1.0875 1.5356 1.5356 1.0845 1.3581 1.0855 1.0845 1.3581 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.2119 119.1984 111.5042 115.255 119.6162 115.2119 119.1984 111.5042 115.255 119.6162 115.5956 114.9947 115.5956 114.9947 122.3878 121.1712 118.5385 120.2903 116.4896 113.9454 113.9454 113.584 113.584 80.0604 116.2367 119.2887 124.0297 119.8229 119.1401 120.9837 116.2367 119.2887 124.0297 119.8229 119.1401 120.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -152.7282 152.7282 0.0 -3.6561 147.8207 -144.2945 7.1823 39.7628 -137.6094 -31.463 151.1648 -168.7178 13.91 3.6561 -147.8207 144.2945 -7.1823 -39.7628 137.6094 31.463 -151.1648 168.7178 -13.91 -149.337 30.663 149.337 -30.663 0.0 180.0 180.0 -44.7297 44.7297 0.0 135.2703 -135.2703 -152.8883 19.7667 -16.3038 156.3512 95.2088 -92.1361 152.8883 -19.7667 16.3038 -156.3512 -95.2088 92.1361 18.0264 -164.6508 -169.9269 7.3958 -18.0264 164.6508 169.9269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 0.000000 1.514766 0.000000 1.631753 1.631753 0.000000 1.080434 2.202156 2.270079 0.000000 2.202156 1.080434 2.270079 2.430840 0.000000 2.305799 2.305799 1.078856 2.494716 2.494716 0.000000 2.536894 2.536894 1.367859 3.391327 3.391327 2.151627 0.000000 3.499962 3.499962 2.135619 4.226525 4.226525 2.506463 1.081515 0.000000 2.854773 2.854773 2.405074 3.896186 3.896186 3.407179 1.424018 2.178063 0.000000 3.907910 3.907910 3.370080 4.932323 4.932323 4.290664 2.154752 2.474721 1.081373 0.000000 2.397900 2.924313 2.890179 3.372005 3.983272 3.927462 2.500551 3.411411 1.542307 2.212632 0.000000 3.400235 3.939544 3.955972 4.304282 4.987900 4.986374 3.414729 4.200587 2.235780 2.459472 1.079425 0.000000 1.412400 2.514066 2.570117 2.167532 3.411722 3.444960 2.814942 3.786439 2.501343 3.386615 1.361068 2.155353 0.000000 2.161917 3.419770 3.522112 2.496532 4.183254 4.270594 3.822219 4.727694 3.476701 4.244842 2.126670 2.512847 1.081127 0.000000 2.924313 2.397900 2.890179 3.983272 3.372005 3.927462 2.500551 3.411411 1.542307 2.212632 1.849582 2.449187 2.671007 3.618775 0.000000 3.939544 3.400235 3.955972 4.987900 4.304282 4.986374 3.414729 4.200587 2.235780 2.459472 2.449187 2.613216 3.479655 4.292628 1.079425 0.000000 2.514066 1.412400 2.570117 3.411722 2.167532 3.444960 2.814942 3.786439 2.501343 3.386615 2.671007 3.479655 2.855658 3.795367 1.361068 2.155353 0.000000 3.419770 2.161917 3.522112 4.183254 2.496532 4.270594 3.822219 4.727694 3.476701 4.244842 3.618775 4.292628 3.795367 4.635000 2.126670 2.512847 1.081127 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 2.6062310 2.2497358 2.1815609 -10.45974 -10.45745 -10.45718 -10.45671 -10.45666 -10.45337 -10.44843 -10.42629 -10.42628 -1.14023 -1.04206 -0.98170 -0.98075 -0.86312 -0.83503 -0.82728 -0.75582 -0.70408 -0.69573 -0.68537 -0.65926 -0.65868 -0.65188 -0.57487 -0.57223 -0.56581 -0.56204 -0.56020 -0.50832 -0.48082 -0.40591 -0.24252 -0.20307 -0.10421 -0.09190 -0.03763 -0.03457 -0.02298 -0.01314 -0.00633 0.00917 0.04266 0.04694 0.05566 0.06372 0.07853 0.08141 0.10138 0.10479 0.11283 0.22806 0.24417 0.26502 0.27199 0.28894 0.34266 0.35429 0.35678 0.36809 0.39286 0.40651 0.41059 0.42502 0.48075 0.48089 0.49324 0.49761 0.49864 0.50568 0.51764 0.55020 0.63235 0.63785 0.65047 0.68097 0.69192 0.69307 0.70402 0.71218 0.71343 0.71461 0.71791 0.72473 0.74721 0.75350 0.79681 0.83644 0.84238 0.85562 0.95995 0.96239 1.09030 1.12250 1.16399 1.17998 1.18877 1.22396 1.33694 1.33959 1.35028 1.36163 1.38692 1.40116 1.42134 1.50150 1.58139 1.59092 1.61306 1.64027 1.64733 1.68042 1.73413 1.76177 1.85082 1.88549 1.90597 1.90745 1.92148 1.94259 1.95119 1.99537 2.06329 2.06698 2.08197 2.16422 2.19972 2.21923 2.23282 2.27989 2.33230 2.34973 2.38118 2.39464 2.40846 2.47566 2.48764 2.49078 2.50840 2.56910 2.63961 2.74332 2.74672 2.95265 2.97861 3.97968 4.07262 4.09653 4.09816 4.22393 4.28046 4.31048 4.44507 4.49442 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.251092 -0.251092 -0.279367 0.273928 0.273928 0.276530 0.078477 0.272703 -0.312165 0.272034 -0.238759 0.272813 0.024437 0.264567 -0.238759 0.272813 0.024437 0.264567 1.00000 -0.2959 0.0619 0.0000 0.3023 -40.6687 -34.4380 -42.5984 2.3977 0.0000 -0.0000 -1.4337 4.7970 -3.3633 2.3977 0.0000 -0.0000 -14.6934 0.4817 -0.0000 -1.5784 5.0106 0.0000 15.9907 -5.5729 0.0000 0.0000 -264.4806 -317.0966 -282.1787 -12.7387 -0.0000 -1.9314 -0.0000 -0.0000 -0.0000 -96.2767 -88.1961 -102.0392 0.0000 0.0000 -5.0327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0559,-1.2967,.7515;.0559,-1.2967,-.7515;-1.3006,-.8082,0;-.074,-2.2707,1.2142;-.074,-2.2707,-1.2142;-2.1182,-1.5199,0;-1.5073,.5501,0;-2.5104,.966,0;-.3587,1.4217,0;-.5607,2.4903,0;.7404,1.0042,.9877;1.3745,1.7996,1.3637;.7692,-.2729,1.4488;1.3621,-.54,2.318;.7404,1.0042,-.9877;1.3745,1.7996,-1.3637;.7692,-.2729,-1.4488;1.3621,-.54,-2.318; 0.000000 1.503025 0.000000 1.625856 1.625856 0.000000 1.086099 2.197594 2.262217 0.000000 2.197594 1.086099 2.262217 2.428309 0.000000 2.311074 2.311074 1.083946 2.493292 2.493292 0.000000 2.533596 2.533596 1.374000 3.389066 3.389066 2.158318 0.000000 3.502937 3.502937 2.147470 4.229286 4.229286 2.516714 1.085911 0.000000 2.850655 2.850655 2.420669 3.897309 3.897309 3.427647 1.441824 2.199425 0.000000 3.909738 3.909738 3.380480 4.937413 4.937413 4.302050 2.158773 2.474863 1.087510 0.000000 2.412119 2.964341 2.902781 3.382210 4.029405 3.939319 2.496816 3.397822 1.535585 2.208388 0.000000 3.420603 3.974893 3.977014 4.322946 5.030971 5.007771 3.424292 4.200880 2.237541 2.466103 1.084500 0.000000 1.429372 2.529486 2.582544 2.181080 3.434156 3.462767 2.821139 3.793384 2.498575 3.391576 1.358087 2.160790 0.000000 2.175456 3.420603 3.540486 2.505211 4.187307 4.294838 3.846443 4.757926 3.490360 4.272338 2.130881 2.526781 1.085533 0.000000 2.964341 2.412119 2.902781 4.029405 3.382210 3.939319 2.496816 3.397822 1.535585 2.208388 1.975350 2.561948 2.751039 3.701112 0.000000 3.974893 3.420603 3.977014 5.030971 4.322946 5.007771 3.424292 4.200880 2.237541 2.466103 2.561948 2.727333 3.545672 4.362148 1.084500 0.000000 2.529486 1.429372 2.582544 3.434156 2.181080 3.462767 2.821139 3.793384 2.498575 3.391576 2.751039 3.545672 2.897621 3.822505 1.358087 2.160790 0.000000 3.420603 2.175456 3.540486 4.187307 2.505211 4.294838 3.846443 4.757926 3.490360 4.272338 3.701112 4.362148 3.822505 4.635927 2.130881 2.526781 1.085533 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0279,-1.2994,.7515;.0279,-1.2994,-.7515;-1.3172,-.7806,0;-.1238,-2.2702,1.2142;-.1238,-2.2702,-1.2142;-2.1506,-1.4737,0;-1.4934,.5821,0;-2.4869,1.0204,0;-.3255,1.4276,0;-.5034,2.5005,0;.764,.9855,.9877;1.4158,1.7665,1.3637;.764,-.2919,1.4488;1.3508,-.5723,2.318;.764,.9855,-.9877;1.4158,1.7665,-1.3637;.764,-.2919,-1.4488;1.3508,-.5723,-2.318; 2.5653780 2.2523328 2.1308958 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (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")|(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')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=120187698. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 1.20D-01 1.32D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 9.23D-03 3.34D-02. 36 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 3.55D-04 3.38D-03. 36 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 4.34D-06 3.93D-04. 36 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 1.33D-08 1.65D-05. 36 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 2.25D-11 5.84D-07. 11 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 3.65D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 227 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 -0.003942326 0.000402783 -0.002775141 -0.003942326 0.000402783 0.002775141 0.008485075 -0.007080475 0.000000000 -0.000376038 -0.003306497 0.001528865 -0.000376038 -0.003306497 -0.001528865 -0.002587721 -0.002560624 0.000000000 -0.003859968 0.005073056 -0.000000000 -0.002737952 0.001172644 -0.000000000 0.002928960 -0.000467908 -0.000000000 -0.000574432 0.003634284 -0.000000000 -0.001204732 0.005657000 -0.008999556 0.002026239 0.002639333 0.001113723 0.001232286 -0.004562106 0.003922772 0.001437590 -0.000716001 0.002689674 -0.001204732 0.005657000 0.008999556 0.002026239 0.002639333 -0.001113723 0.001232286 -0.004562106 -0.003922772 0.001437590 -0.000716001 -0.002689674 0.008999556 0.003414133 9 -347.613106159 PT1206.300S Fri Mar 1 13:33:47 2024 1-A'. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.022836 0.022836 -0.002837 0.351180 -0.040131 0.034054 0.289004 0.034054 0.289004 1.00000 -10.46198 -10.46080 -10.46045 -10.46016 -10.45332 -10.45310 -10.45298 -10.42322 -10.42321 -1.13587 -1.03743 -0.97896 -0.97775 -0.86148 -0.83433 -0.82220 -0.75276 -0.70691 -0.69405 -0.68021 -0.65765 -0.65675 -0.64853 -0.57684 -0.57162 -0.56186 -0.55963 -0.55766 -0.51275 -0.47096 -0.40812 -0.25542 -0.19179 -0.11914 -0.09229 -0.04030 -0.03621 -0.02344 -0.01399 -0.00658 0.00730 0.03860 0.04453 0.05161 0.05826 0.07279 0.08417 0.10587 0.10593 0.11289 0.22250 0.24312 0.26057 0.26851 0.29184 0.34395 0.35103 0.35964 0.36709 0.39008 0.40962 0.40964 0.43037 0.47665 0.47691 0.49138 0.49464 0.50130 0.51391 0.52426 0.55036 0.62931 0.63683 0.64632 0.67526 0.68889 0.69183 0.69697 0.70827 0.71054 0.71647 0.71762 0.72716 0.74590 0.74831 0.79392 0.83229 0.84350 0.88286 0.96091 0.96453 1.05960 1.09078 1.15890 1.16410 1.18130 1.23698 1.31563 1.32357 1.34396 1.34862 1.38382 1.40468 1.43430 1.49294 1.56644 1.58258 1.60865 1.63655 1.63785 1.66640 1.74310 1.76278 1.83368 1.86003 1.89252 1.89617 1.91922 1.93549 1.96516 2.03441 2.03470 2.06261 2.07859 2.15707 2.16174 2.21206 2.24186 2.26947 2.30434 2.34992 2.35713 2.40099 2.40768 2.46721 2.47219 2.49926 2.50451 2.56840 2.62105 2.73817 2.74162 2.93941 2.95977 3.96839 4.06209 4.09456 4.12214 4.22640 4.26261 4.31905 4.43604 4.51028 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.234468 -0.234468 -0.280430 0.274089 0.274089 0.277717 0.087221 0.277084 -0.343543 0.269921 -0.209535 0.269190 -0.005629 0.262368 -0.209535 0.269190 -0.005629 0.262368 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 129.742 3.416 149.071 0.000 -0.000 127.562 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5722 0.0386 -0.0000 0.5735 -40.4127 -34.3857 -42.9105 2.3107 -0.0000 -0.0000 -1.1764 4.8506 -3.6742 2.3107 -0.0000 -0.0000 -15.1715 0.2487 0.0000 -1.8080 5.2017 -0.0000 15.9111 -5.9115 -0.0000 -0.0000 -261.8956 -320.7987 -297.8563 -14.5859 -0.0000 -2.6347 -0.0000 -0.0000 -0.0000 -95.3800 -88.8764 -103.3390 -0.0000 -0.0000 -5.5320 (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")|(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")|(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')|(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')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") 0 1-A' -347.6131062 5.28E-9 1.696E-5 -0.9495941,3.6812697,-2.7316755,1.6154804,0.,0. CS [SG(C3H3),X(C6H6)] -0.2253924 0.0101405 0. 0.000014186 0.000011411 -0.000014897 0.000014186 0.000011411 0.000014897 -0.000003589 0.000013226 0.000000000 0.000000689 0.000001903 -0.000000975 0.000000689 0.000001903 0.000000975 -0.000004064 0.000005901 0.000000000 -0.000011632 0.000004657 -0.000000000 0.000003554 0.000002791 -0.000000000 0.000065086 -0.000032043 -0.000000000 0.000003066 -0.000002070 -0.000000000 -0.000051889 -0.000016968 0.000016188 0.000010358 -0.000000933 -0.000022252 -0.000003031 0.000006145 -0.000021047 0.000003478 0.000002211 -0.000003588 -0.000051889 -0.000016968 -0.000016188 0.000010358 -0.000000933 0.000022252 -0.000003031 0.000006145 0.000021047 0.000003478 0.000002211 0.000003588 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0559,-1.2967,.7515;.0559,-1.2967,-.7515;-1.3006,-.8082,0;-.074,-2.2707,1.2142;-.074,-2.2707,-1.2142;-2.1182,-1.5199,0;-1.5073,.5501,0;-2.5104,.966,0;-.3587,1.4217,0;-.5607,2.4903,0;.7404,1.0042,.9877;1.3745,1.7996,1.3637;.7692,-.2729,1.4488;1.3621,-.54,2.318;.7404,1.0042,-.9877;1.3745,1.7996,-1.3637;.7692,-.2729,-1.4488;1.3621,-.54,-2.318; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RPBE1PBE 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0559,-1.2967,.7515;.0559,-1.2967,-.7515;-1.3006,-.8082,0;-.074,-2.2707,1.2142;-.074,-2.2707,-1.2142;-2.1182,-1.5199,0;-1.5073,.5501,0;-2.5104,.966,0;-.3587,1.4217,0;-.5607,2.4903,0;.7404,1.0042,.9877;1.3745,1.7996,1.3637;.7692,-.2729,1.4488;1.3621,-.54,2.318;.7404,1.0042,-.9877;1.3745,1.7996,-1.3637;.7692,-.2729,-1.4488;1.3621,-.54,-2.318; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.503 1.6259 1.0861 1.4294 1.6259 1.0861 1.4294 1.0839 1.374 1.0859 1.4418 1.0875 1.5356 1.5356 1.0845 1.3581 1.0855 1.0845 1.3581 1.0855 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 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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.2119 119.1984 111.5042 115.255 119.6162 115.2119 119.1984 111.5042 115.255 119.6162 115.5956 114.9947 115.5956 114.9947 122.3878 121.1712 118.5385 120.2903 116.4896 113.9454 113.9454 113.584 113.584 80.0604 116.2367 119.2887 124.0297 119.8229 119.1401 120.9837 116.2367 119.2887 124.0297 119.8229 119.1401 120.9837 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 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 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -152.7282 152.7282 0.0 -3.6561 147.8207 -144.2945 7.1823 39.7628 -137.6094 -31.463 151.1648 -168.7178 13.91 3.6561 -147.8207 144.2945 -7.1823 -39.7628 137.6094 31.463 -151.1648 168.7178 -13.91 -149.337 30.663 149.337 -30.663 0.0 180.0 180.0 -44.7297 44.7297 0.0 135.2703 -135.2703 -152.8883 19.7667 -16.3038 156.3512 95.2088 -92.1361 152.8883 -19.7667 16.3038 -156.3512 -95.2088 92.1361 18.0264 -164.6508 -169.9269 7.3958 -18.0264 164.6508 169.9269 -7.3958 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|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 Berny optimization. saddle point 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. -0.01197 0.00585 0.01159 0.01295 0.01310 0.01619 0.01668 0.01881 0.02006 0.02107 0.02315 0.02980 0.03016 0.03078 0.05501 0.05606 0.06203 0.06641 0.06985 0.10020 0.10504 0.10743 0.10778 0.10934 0.11351 0.12391 0.14461 0.14517 0.16697 0.17346 0.22756 0.24159 0.29779 0.30305 0.35588 0.35989 0.36615 0.37002 0.37020 0.37259 0.37312 0.37533 0.37552 0.37574 0.37642 0.41660 0.47965 0.54588 A24 D38 D44 D49 D53 1 -0.34462 -0.30055 0.30055 0.23748 -0.23748 D50 D54 D42 D48 D35 Angle between quadratic step and forces= 70.27 degrees. 1 2 0.00021690 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.84031 3.07242 2.05243 2.70112 3.07242 2.05243 2.70112 2.04836 2.59648 2.05207 2.72465 2.05510 2.90183 2.90183 2.04941 2.56641 2.05136 2.04941 2.56641 2.05136 2.01083 2.08040 1.94611 2.01158 2.08770 2.01083 2.08040 1.94611 2.01158 2.08770 2.01752 2.00704 2.01752 2.00704 2.13607 2.11484 2.06889 2.09946 2.03313 1.98872 1.98872 1.98241 1.98241 1.39732 2.02871 2.08198 2.16473 2.09130 2.07939 2.11156 2.02871 2.08198 2.16473 2.09130 2.07939 2.11156 0.00000 -2.66561 2.66561 -0.00000 -0.06381 2.57996 -2.51841 0.12535 0.69399 -2.40174 -0.54913 2.63832 -2.94468 0.24278 0.06381 -2.57996 2.51841 -0.12535 -0.69399 2.40174 0.54913 -2.63832 2.94468 -0.24278 -2.60642 0.53517 2.60642 -0.53517 -0.00000 3.14159 3.14159 -0.78068 0.78068 0.00000 2.36091 -2.36091 -2.66841 0.34499 -0.28456 2.72884 1.66171 -1.60808 2.66841 -0.34499 0.28456 -2.72884 -1.66171 1.60808 0.31462 -2.87370 -2.96578 0.12908 -0.31462 2.87370 2.96578 -0.12908 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00004 -0.00000 -0.00003 -0.00000 -0.00000 -0.00003 -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 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00013 0.00003 -0.00001 -0.00013 0.00000 0.00001 -0.00001 -0.00008 -0.00001 -0.00015 -0.00015 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00008 0.00007 0.00000 0.00004 -0.00002 -0.00008 0.00007 0.00000 0.00004 -0.00001 0.00005 -0.00001 0.00005 -0.00004 0.00004 -0.00006 0.00002 0.00006 0.00009 0.00009 0.00002 0.00002 -0.00041 -0.00006 0.00006 0.00002 -0.00007 0.00009 -0.00003 -0.00006 0.00006 0.00002 -0.00007 0.00009 -0.00003 0.00000 0.00012 -0.00012 -0.00000 0.00005 0.00002 -0.00010 -0.00013 -0.00003 0.00007 0.00000 0.00010 -0.00017 -0.00007 -0.00005 -0.00002 0.00010 0.00013 0.00003 -0.00007 -0.00000 -0.00010 0.00017 0.00007 0.00002 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00020 -0.00020 0.00000 0.00020 -0.00020 -0.00047 -0.00031 -0.00026 -0.00009 -0.00040 -0.00024 0.00047 0.00031 0.00026 0.00009 0.00040 0.00024 0.00025 0.00016 0.00042 0.00033 -0.00025 -0.00016 -0.00042 -0.00033 0.00004 0.00003 -0.00001 -0.00013 0.00003 -0.00001 -0.00013 0.00000 0.00001 -0.00001 -0.00008 -0.00001 -0.00015 -0.00015 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00008 0.00007 0.00000 0.00004 -0.00002 -0.00008 0.00007 0.00000 0.00004 -0.00001 0.00005 -0.00001 0.00005 -0.00004 0.00004 -0.00006 0.00002 0.00006 0.00009 0.00009 0.00002 0.00002 -0.00041 -0.00006 0.00006 0.00002 -0.00007 0.00009 -0.00003 -0.00006 0.00006 0.00002 -0.00007 0.00009 -0.00003 0.00000 0.00012 -0.00012 0.00000 0.00005 0.00002 -0.00010 -0.00013 -0.00003 0.00007 0.00000 0.00010 -0.00017 -0.00007 -0.00005 -0.00002 0.00010 0.00013 0.00003 -0.00007 -0.00000 -0.00010 0.00017 0.00007 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00020 -0.00020 0.00000 0.00020 -0.00020 -0.00047 -0.00031 -0.00026 -0.00009 -0.00040 -0.00024 0.00047 0.00031 0.00026 0.00009 0.00040 0.00024 0.00025 0.00016 0.00042 0.00033 -0.00025 -0.00016 -0.00042 -0.00033 2.84035 3.07245 2.05242 2.70099 3.07245 2.05242 2.70099 2.04836 2.59650 2.05206 2.72457 2.05509 2.90168 2.90168 2.04940 2.56645 2.05135 2.04940 2.56645 2.05135 2.01080 2.08033 1.94618 2.01158 2.08774 2.01080 2.08033 1.94618 2.01158 2.08774 2.01751 2.00709 2.01751 2.00709 2.13603 2.11488 2.06882 2.09948 2.03319 1.98881 1.98881 1.98243 1.98243 1.39691 2.02865 2.08204 2.16474 2.09124 2.07948 2.11154 2.02865 2.08204 2.16474 2.09124 2.07948 2.11154 0.00000 -2.66549 2.66549 0.00000 -0.06376 2.57998 -2.51851 0.12523 0.69397 -2.40167 -0.54913 2.63842 -2.94485 0.24270 0.06376 -2.57998 2.51851 -0.12523 -0.69397 2.40167 0.54913 -2.63842 2.94485 -0.24270 -2.60641 0.53519 2.60641 -0.53519 0.00000 3.14159 3.14159 -0.78048 0.78048 0.00000 2.36111 -2.36111 -2.66888 0.34469 -0.28481 2.72875 1.66131 -1.60832 2.66888 -0.34469 0.28481 -2.72875 -1.66131 1.60832 0.31487 -2.87354 -2.96536 0.12941 -0.31487 2.87354 2.96536 -0.12941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001308 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.694460e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.503 1.6259 1.0861 1.4294 1.6259 1.0861 1.4294 1.0839 1.374 1.0859 1.4418 1.0875 1.5356 1.5356 1.0845 1.3581 1.0855 1.0845 1.3581 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.2119 119.1984 111.5042 115.255 119.6162 115.2119 119.1984 111.5042 115.255 119.6162 115.5956 114.9947 115.5956 114.9947 122.3878 121.1712 118.5385 120.2903 116.4896 113.9454 113.9454 113.584 113.584 80.0604 116.2367 119.2887 124.0297 119.8229 119.1401 120.9837 116.2367 119.2887 124.0297 119.8229 119.1401 120.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -152.7282 152.7282 0.0 -3.6561 147.8207 -144.2945 7.1823 39.7628 -137.6094 -31.463 151.1648 -168.7178 13.91 3.6561 -147.8207 144.2945 -7.1823 -39.7628 137.6094 31.463 -151.1648 168.7178 -13.91 -149.337 30.663 149.337 -30.663 0.0 180.0 180.0 -44.7297 44.7297 0.0 135.2703 -135.2703 -152.8883 19.7667 -16.3038 156.3512 95.2088 -92.1361 152.8883 -19.7667 16.3038 -156.3512 -95.2088 92.1361 18.0264 -164.6508 -169.9269 7.3958 -18.0264 164.6508 169.9269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 90 63 A' A" 90 63 A' A" 153 288 153 31 31 432.7546174766 18 18 12 2.25e+00 60 F 0.000000 1.503025 0.000000 1.625856 1.625856 0.000000 1.086099 2.197594 2.262217 0.000000 2.197594 1.086099 2.262217 2.428309 0.000000 2.311074 2.311074 1.083946 2.493292 2.493292 0.000000 2.533596 2.533596 1.374000 3.389066 3.389066 2.158318 0.000000 3.502937 3.502937 2.147470 4.229286 4.229286 2.516714 1.085911 0.000000 2.850655 2.850655 2.420669 3.897309 3.897309 3.427647 1.441824 2.199425 0.000000 3.909738 3.909738 3.380480 4.937413 4.937413 4.302050 2.158773 2.474863 1.087510 0.000000 2.412119 2.964341 2.902781 3.382210 4.029405 3.939319 2.496816 3.397822 1.535585 2.208388 0.000000 3.420603 3.974893 3.977014 4.322946 5.030971 5.007771 3.424292 4.200880 2.237541 2.466103 1.084500 0.000000 1.429372 2.529486 2.582544 2.181080 3.434156 3.462767 2.821139 3.793384 2.498575 3.391576 1.358087 2.160790 0.000000 2.175456 3.420603 3.540486 2.505211 4.187307 4.294838 3.846443 4.757926 3.490360 4.272338 2.130881 2.526781 1.085533 0.000000 2.964341 2.412119 2.902781 4.029405 3.382210 3.939319 2.496816 3.397822 1.535585 2.208388 1.975350 2.561948 2.751039 3.701112 0.000000 3.974893 3.420603 3.977014 5.030971 4.322946 5.007771 3.424292 4.200880 2.237541 2.466103 2.561948 2.727333 3.545672 4.362148 1.084500 0.000000 2.529486 1.429372 2.582544 3.434156 2.181080 3.462767 2.821139 3.793384 2.498575 3.391576 2.751039 3.545672 2.897621 3.822505 1.358087 2.160790 0.000000 3.420603 2.175456 3.540486 4.187307 2.505211 4.294838 3.846443 4.757926 3.490360 4.272338 3.701112 4.362148 3.822505 4.635927 2.130881 2.526781 1.085533 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0279,-1.2994,.7515;.0279,-1.2994,-.7515;-1.3172,-.7806,0;-.1238,-2.2702,1.2142;-.1238,-2.2702,-1.2142;-2.1506,-1.4737,0;-1.4934,.5821,0;-2.4869,1.0204,0;-.3255,1.4276,0;-.5034,2.5005,0;.764,.9855,.9877;1.4158,1.7665,1.3637;.764,-.2919,1.4488;1.3508,-.5723,2.318;.764,.9855,-.9877;1.4158,1.7665,-1.3637;.764,-.2919,-1.4488;1.3508,-.5723,-2.318; 2.5653780 2.2523328 2.1308958 (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")|(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')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') 1 -347.613106159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=120187698. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 9.97D+01 7.58D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 2.38D+01 1.18D+00. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 5.61D-01 9.25D-02. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 3.24D-03 6.69D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 1.03D-05 3.85D-04. 39 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 1.65D-08 1.63D-05. 9 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 1.79D-11 5.75D-07. 3 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 2.27D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 246 with 39 vectors. Isotropic polarizability for W= 0.000000 78.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT609.500S Fri Mar 1 13:33:59 2024 -10.46198 -10.46080 -10.46045 -10.46016 -10.45332 -10.45310 -10.45298 -10.42322 -10.42321 -1.13587 -1.03743 -0.97896 -0.97775 -0.86148 -0.83433 -0.82220 -0.75276 -0.70691 -0.69405 -0.68021 -0.65765 -0.65675 -0.64853 -0.57684 -0.57162 -0.56186 -0.55963 -0.55766 -0.51275 -0.47096 -0.40812 -0.25542 -0.19179 -0.11914 -0.09229 -0.04030 -0.03621 -0.02344 -0.01399 -0.00658 0.00730 0.03860 0.04453 0.05161 0.05826 0.07279 0.08417 0.10587 0.10593 0.11289 0.22250 0.24312 0.26057 0.26851 0.29184 0.34395 0.35103 0.35964 0.36709 0.39008 0.40962 0.40964 0.43037 0.47665 0.47691 0.49138 0.49464 0.50130 0.51391 0.52426 0.55036 0.62931 0.63683 0.64632 0.67526 0.68889 0.69183 0.69697 0.70827 0.71054 0.71647 0.71762 0.72716 0.74590 0.74831 0.79392 0.83229 0.84350 0.88286 0.96091 0.96453 1.05960 1.09078 1.15890 1.16410 1.18130 1.23698 1.31563 1.32357 1.34396 1.34862 1.38382 1.40468 1.43430 1.49294 1.56644 1.58258 1.60865 1.63655 1.63785 1.66640 1.74310 1.76278 1.83368 1.86003 1.89252 1.89617 1.91922 1.93549 1.96516 2.03441 2.03470 2.06261 2.07859 2.15707 2.16174 2.21206 2.24186 2.26947 2.30434 2.34992 2.35713 2.40099 2.40768 2.46721 2.47219 2.49926 2.50451 2.56840 2.62105 2.73817 2.74162 2.93941 2.95977 3.96839 4.06209 4.09456 4.12214 4.22640 4.26261 4.31905 4.43604 4.51028 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.234468 -0.234468 -0.280429 0.274089 0.274089 0.277717 0.087222 0.277084 -0.343543 0.269921 -0.209535 0.269190 -0.005629 0.262368 -0.209535 0.269190 -0.005629 0.262368 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.039621 0.039621 -0.002713 0.364306 -0.073622 0.059655 0.256739 0.059655 0.256739 1.00000 75.169 3.667 87.000 0.000 0.000 73.832 128.082 3.744 154.226 -0.000 -0.000 124.490 -267.2972 -0.0010 -0.0008 -0.0007 3.0697 5.8189 10.3782 284.4960 408.5374 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 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' -267.2972 284.4959 408.5373 467.7257 476.5898 498.6092 523.5119 601.4022 628.3017 675.9331 737.0545 750.5909 798.3161 854.7272 895.5752 914.2147 926.4122 933.2863 946.3638 972.5964 1003.2074 1019.9216 1074.5738 1085.2910 1102.2444 1149.6936 1163.3415 1172.8105 1186.6208 1196.1308 1290.2691 1326.9501 1341.1296 1427.0076 1446.7773 1461.5962 1542.6861 1620.1662 1637.6223 3216.4894 3235.6762 3241.3435 3251.2789 3253.3029 3254.5571 3272.4887 3272.7662 3275.0453 6.1893 4.1003 4.7662 2.3048 2.4960 5.1009 6.1393 5.1213 2.3541 4.5826 2.4423 1.5819 1.6256 2.1781 2.3287 1.8933 2.0049 2.8502 1.5226 1.6567 1.2878 1.8543 1.7857 1.4803 1.2967 1.2453 1.1518 1.1156 1.1706 1.2467 2.0886 1.2420 1.2687 2.5331 1.8606 1.9301 3.0943 5.3240 6.0681 1.0911 1.0906 1.0909 1.0904 1.0921 1.0908 1.0975 1.0992 1.0983 0.2605 0.1955 0.4687 0.2971 0.3340 0.7472 0.9913 1.0913 0.5475 1.2336 0.7817 0.5251 0.6104 0.9375 1.1005 0.9323 1.0138 1.4627 0.8034 0.9233 0.7636 1.1365 1.2148 1.0273 0.9282 0.9698 0.9184 0.9041 0.9711 1.0509 2.0486 1.2885 1.3445 3.0392 2.2946 2.4293 4.3388 8.2340 9.5880 6.6507 6.7275 6.7530 6.7915 6.8103 6.8074 6.9250 6.9370 6.9410 25.0868 1.7920 2.6201 1.7751 1.3383 0.0462 4.1612 3.5954 2.3951 1.7351 26.1184 42.8305 18.3501 5.6602 8.2386 6.1906 28.5550 4.0271 4.9198 10.4370 0.0249 17.2694 8.4059 0.0475 0.0088 11.3491 1.9269 1.1637 2.6319 2.2133 38.5182 1.0372 1.9020 7.3329 29.8050 5.5234 15.4199 5.9075 0.0376 0.4736 0.0521 3.2787 20.9397 20.7700 9.3236 16.9073 6.1210 5.4600 0.02 -0.01 -0.05 0.02 -0.01 0.05 -0.04 0.01 0.00 -0.07 0.01 -0.02 -0.07 0.01 0.02 -0.07 0.05 0.00 0.08 -0.01 0.00 0.11 0.08 0.00 0.21 -0.05 -0.00 0.11 -0.06 -0.00 -0.16 0.04 0.41 -0.12 0.01 0.41 0.00 0.01 0.09 0.14 -0.17 -0.06 -0.16 0.04 -0.41 -0.12 0.01 -0.41 0.00 0.01 -0.09 0.14 -0.17 0.06 -0.06 0.00 -0.13 0.06 -0.00 -0.13 0.00 -0.00 0.42 0.15 -0.06 -0.19 -0.15 0.06 -0.19 -0.00 0.00 0.34 0.00 -0.00 -0.04 0.00 -0.00 -0.40 -0.00 0.00 -0.13 -0.00 0.00 -0.21 -0.11 0.02 0.08 -0.25 0.06 0.23 -0.01 -0.00 -0.06 0.03 -0.06 -0.11 0.11 -0.02 0.08 0.25 -0.06 0.23 0.01 0.00 -0.06 -0.03 0.06 -0.11 0.24 0.02 -0.07 -0.24 -0.02 -0.07 -0.00 -0.00 -0.18 0.23 0.06 -0.00 -0.23 -0.06 -0.00 -0.00 0.00 0.08 -0.00 0.00 0.02 -0.00 0.00 0.27 0.00 -0.00 0.02 -0.00 -0.00 -0.19 -0.15 0.17 0.15 -0.28 0.24 0.25 0.10 0.09 -0.04 0.05 0.12 -0.00 0.15 -0.17 0.15 0.28 -0.24 0.25 -0.10 -0.09 -0.04 -0.05 -0.12 -0.00 -0.02 -0.01 -0.05 0.02 0.01 -0.05 0.00 -0.00 -0.01 -0.04 -0.01 -0.07 0.04 0.01 -0.07 0.00 -0.00 0.10 0.00 -0.00 0.24 0.00 -0.00 0.87 0.00 0.00 -0.13 0.00 0.00 -0.11 -0.03 0.00 -0.04 -0.05 0.01 -0.02 -0.12 0.02 0.00 -0.20 0.05 0.06 0.03 -0.00 -0.04 0.05 -0.01 -0.02 0.12 -0.02 0.00 0.20 -0.05 0.06 0.05 0.01 0.01 0.05 0.01 -0.01 0.04 -0.02 -0.00 0.08 -0.02 -0.04 0.08 -0.02 0.04 0.05 -0.03 0.00 0.06 -0.03 -0.00 0.06 -0.02 -0.00 0.05 -0.03 -0.00 0.06 -0.03 0.00 0.05 -0.02 -0.02 0.00 0.00 0.04 -0.16 0.04 0.17 -0.48 0.13 0.42 0.05 -0.02 0.02 0.00 0.00 -0.04 -0.16 0.04 -0.17 -0.48 0.13 -0.42 0.23 -0.21 0.10 -0.23 0.21 0.10 -0.00 -0.00 0.07 0.24 -0.27 -0.04 -0.24 0.27 -0.04 -0.00 -0.00 0.27 -0.00 -0.00 -0.10 -0.00 0.00 -0.03 -0.00 -0.00 -0.13 -0.00 -0.00 -0.03 -0.11 -0.14 -0.12 -0.12 -0.13 -0.10 -0.02 -0.10 0.08 -0.13 0.16 0.24 0.11 0.14 -0.12 0.12 0.13 -0.10 0.02 0.10 0.08 0.13 -0.16 0.24 0.17 -0.22 -0.04 0.17 -0.22 0.04 0.19 0.23 -0.00 0.00 -0.16 0.04 0.00 -0.16 -0.04 0.15 0.29 0.00 0.03 0.22 -0.00 -0.05 0.04 -0.00 -0.07 0.25 -0.00 0.14 0.29 0.00 -0.17 -0.05 -0.03 -0.17 -0.13 0.13 -0.05 -0.09 -0.06 -0.20 0.12 0.11 -0.17 -0.05 0.03 -0.17 -0.13 -0.13 -0.05 -0.09 0.06 -0.20 0.12 -0.11 -0.17 -0.05 0.09 -0.17 -0.05 -0.09 0.28 -0.16 -0.00 -0.05 -0.07 0.09 -0.05 -0.07 -0.09 0.11 0.05 0.00 0.30 -0.10 -0.00 0.21 -0.30 -0.00 0.02 0.18 0.00 -0.17 0.15 0.00 -0.03 0.06 0.01 0.18 -0.06 -0.11 -0.14 0.04 -0.04 0.23 -0.02 -0.31 -0.03 0.06 -0.01 0.18 -0.06 0.11 -0.14 0.04 0.04 0.23 -0.02 0.31 -0.09 -0.01 0.11 0.09 0.01 0.11 -0.00 -0.00 -0.06 -0.14 -0.02 0.08 0.14 0.02 0.08 -0.00 -0.00 -0.05 -0.00 -0.00 -0.01 0.00 0.00 0.40 0.00 -0.00 -0.13 -0.00 -0.00 -0.08 -0.12 -0.04 0.03 -0.10 -0.04 -0.00 0.09 -0.06 -0.03 0.47 -0.10 -0.30 0.12 0.04 0.03 0.10 0.04 -0.00 -0.09 0.06 -0.03 -0.47 0.10 -0.30 -0.05 0.13 0.10 -0.05 0.13 -0.10 0.26 0.09 -0.00 -0.10 0.05 -0.11 -0.10 0.05 0.11 0.30 0.05 -0.00 -0.10 0.08 0.00 -0.18 -0.10 0.00 -0.12 -0.04 -0.00 0.05 -0.01 -0.00 -0.07 -0.13 0.02 0.01 -0.06 -0.28 0.08 -0.06 0.21 0.38 -0.12 -0.01 -0.07 -0.13 -0.02 0.01 -0.06 0.28 0.08 -0.06 -0.21 0.38 -0.12 0.01 -0.00 -0.09 0.04 0.00 0.09 0.04 0.00 0.00 0.01 0.19 -0.14 0.02 -0.19 0.14 0.02 0.00 0.00 -0.38 0.00 -0.00 0.13 0.00 -0.00 -0.45 -0.00 -0.00 0.15 -0.00 -0.00 -0.02 -0.09 0.06 -0.05 0.10 -0.08 -0.10 -0.12 0.05 -0.07 0.27 0.06 -0.33 0.09 -0.06 -0.05 -0.10 0.08 -0.10 0.12 -0.05 -0.07 -0.27 -0.06 -0.33 -0.07 0.02 0.03 -0.07 0.02 -0.03 0.12 0.01 0.00 -0.20 0.08 0.11 -0.20 0.08 -0.11 0.14 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.07 0.00 -0.02 -0.05 -0.00 -0.01 -0.05 -0.00 0.02 0.01 0.02 -0.30 0.15 0.31 0.07 -0.02 -0.06 -0.35 0.08 0.26 0.02 0.01 -0.02 -0.30 0.15 -0.31 0.07 -0.02 0.06 -0.35 0.08 -0.26 0.04 0.00 -0.05 -0.04 -0.00 -0.05 0.00 0.00 0.00 0.11 -0.03 -0.10 -0.11 0.03 -0.10 0.00 -0.00 0.19 -0.00 -0.00 -0.08 -0.00 -0.00 0.18 -0.00 -0.00 -0.05 0.00 -0.00 -0.14 0.04 0.02 0.06 0.34 -0.07 -0.28 -0.07 0.02 0.10 0.34 -0.18 -0.24 -0.04 -0.02 0.06 -0.34 0.07 -0.28 0.07 -0.02 0.10 -0.34 0.18 -0.24 0.01 0.09 -0.03 -0.01 -0.09 -0.03 -0.00 -0.00 0.03 -0.08 0.15 0.07 0.08 -0.15 0.07 -0.00 0.00 0.61 0.00 0.00 -0.10 0.00 0.00 0.37 0.00 0.00 0.19 0.00 0.00 0.50 -0.11 -0.04 -0.08 -0.09 -0.05 -0.09 -0.04 0.02 -0.00 0.07 0.03 -0.08 0.11 0.04 -0.08 0.09 0.05 -0.09 0.04 -0.02 -0.00 -0.07 -0.03 -0.08 -0.00 0.08 -0.01 -0.00 0.08 0.01 -0.04 0.01 0.00 0.18 -0.02 -0.17 0.18 -0.02 0.17 -0.16 0.15 0.00 0.19 0.00 0.00 0.29 0.20 0.00 0.07 -0.08 -0.00 0.10 -0.09 -0.00 -0.11 -0.07 -0.11 -0.47 0.11 0.14 0.00 0.00 -0.00 0.13 0.08 -0.07 -0.11 -0.07 0.11 -0.47 0.11 -0.14 0.00 0.00 0.00 0.13 0.08 0.07 -0.00 0.11 -0.09 -0.00 0.11 0.09 0.07 -0.02 -0.00 0.37 -0.05 -0.33 0.37 -0.05 0.33 0.15 -0.11 0.00 -0.04 -0.00 0.00 -0.11 -0.16 -0.00 -0.03 0.07 0.00 0.00 0.08 0.00 0.04 -0.04 0.03 -0.01 -0.09 0.23 -0.06 -0.05 -0.06 -0.12 -0.30 -0.10 0.04 -0.04 -0.03 -0.01 -0.09 -0.23 -0.06 -0.05 0.06 -0.12 -0.30 0.10 0.01 0.07 -0.06 -0.01 -0.07 -0.06 0.00 0.00 -0.01 0.11 0.01 -0.15 -0.11 -0.01 -0.15 0.00 -0.00 -0.48 -0.00 -0.00 0.08 0.00 0.00 -0.22 0.00 -0.00 -0.03 0.00 -0.00 0.22 -0.01 -0.06 -0.08 -0.36 0.15 0.09 0.03 0.03 0.15 0.30 -0.03 -0.05 0.01 0.06 -0.08 0.36 -0.15 0.09 -0.03 -0.03 0.15 -0.30 0.03 -0.05 -0.04 -0.04 0.09 -0.04 -0.04 -0.09 -0.14 -0.10 -0.00 0.32 -0.21 -0.12 0.32 -0.21 0.12 -0.30 0.07 -0.00 0.02 0.02 0.00 -0.01 -0.04 -0.00 -0.09 0.23 -0.00 -0.12 0.24 0.00 0.05 0.00 0.02 -0.21 0.09 0.30 0.10 -0.04 0.11 0.09 0.05 0.15 0.05 0.00 -0.02 -0.21 0.09 -0.30 0.10 -0.04 -0.11 0.09 0.05 -0.15 0.02 -0.05 0.01 0.02 -0.05 -0.01 0.03 0.03 0.00 -0.14 0.02 0.11 -0.14 0.02 -0.11 0.08 -0.02 0.00 -0.07 0.02 0.00 -0.09 -0.01 0.00 0.00 -0.03 -0.00 0.03 -0.03 -0.00 0.08 0.01 -0.03 -0.30 0.14 0.37 -0.08 0.03 0.04 0.32 -0.12 -0.28 0.08 0.01 0.03 -0.30 0.14 -0.37 -0.08 0.03 -0.04 0.32 -0.12 0.28 0.01 -0.05 0.04 -0.01 0.05 0.04 0.00 -0.00 0.01 0.09 -0.07 0.03 -0.09 0.07 0.03 0.00 -0.00 0.06 -0.00 0.00 -0.10 0.00 0.00 0.34 -0.00 -0.00 0.01 0.00 -0.00 0.08 0.12 0.01 -0.02 -0.31 0.14 0.46 -0.07 0.03 -0.03 0.15 -0.05 -0.21 -0.12 -0.01 -0.02 0.31 -0.14 0.46 0.07 -0.03 -0.03 -0.15 0.05 -0.21 0.03 0.02 -0.00 -0.03 -0.02 -0.00 -0.00 0.00 -0.07 -0.21 0.12 0.13 0.21 -0.12 0.13 -0.00 0.00 0.62 0.00 -0.00 0.10 0.00 0.00 -0.51 0.00 -0.00 -0.04 0.00 -0.00 -0.22 0.02 -0.03 -0.01 -0.07 -0.04 0.16 -0.03 -0.02 0.00 0.09 -0.11 -0.11 -0.02 0.03 -0.01 0.07 0.04 0.16 0.03 0.02 0.00 -0.09 0.11 -0.11 -0.05 -0.05 0.09 -0.05 -0.05 -0.09 0.06 0.01 -0.00 0.56 -0.24 -0.08 0.56 -0.24 0.08 0.02 0.07 0.00 -0.08 0.10 0.00 -0.02 0.26 -0.00 0.04 -0.13 -0.00 0.17 -0.12 -0.00 0.01 0.03 0.03 0.01 0.08 -0.09 -0.02 0.03 -0.04 -0.01 0.11 -0.02 0.01 0.03 -0.03 0.01 0.08 0.09 -0.02 0.03 0.04 -0.01 0.11 0.02 0.01 0.04 0.06 0.01 0.04 -0.06 -0.02 -0.09 0.00 -0.00 0.08 0.14 -0.00 0.08 -0.14 0.23 -0.40 -0.00 -0.10 -0.01 0.00 -0.12 -0.03 -0.00 0.15 0.08 -0.00 0.53 0.15 0.00 -0.05 -0.04 -0.03 0.05 -0.24 0.20 -0.00 0.01 -0.03 0.06 0.26 0.01 -0.05 -0.04 0.03 0.05 -0.24 -0.20 -0.00 0.01 0.03 0.06 0.26 -0.01 -0.09 -0.06 0.00 0.09 0.06 0.00 -0.00 -0.00 -0.07 0.07 -0.28 -0.40 -0.07 0.28 -0.40 0.00 -0.00 0.54 -0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.08 0.01 0.05 -0.02 -0.09 0.17 -0.09 0.05 0.01 0.04 0.05 0.18 0.10 -0.01 -0.05 -0.02 0.09 -0.17 -0.09 -0.05 -0.01 0.04 -0.05 -0.18 0.10 -0.03 0.07 0.04 0.03 -0.07 0.04 0.00 0.00 -0.06 0.64 -0.05 0.00 -0.64 0.05 0.00 0.00 -0.00 0.18 0.00 0.00 0.02 0.00 0.00 -0.08 -0.00 -0.00 -0.04 -0.00 -0.00 0.12 -0.00 -0.03 0.01 0.03 -0.08 0.04 -0.01 -0.01 -0.03 -0.12 -0.15 -0.00 0.00 0.03 0.01 -0.03 0.08 0.04 0.01 0.01 -0.03 0.12 0.15 -0.00 0.01 -0.04 0.01 -0.01 0.04 0.01 0.00 -0.00 -0.01 -0.09 -0.01 0.04 0.09 0.01 0.04 0.00 -0.00 0.09 -0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 0.89 0.01 0.03 0.04 -0.03 0.16 -0.17 -0.01 0.02 -0.02 -0.03 -0.07 -0.03 -0.01 -0.03 0.04 0.03 -0.16 -0.17 0.01 -0.02 -0.02 0.03 0.07 -0.03 0.03 0.02 0.04 0.03 0.02 -0.04 -0.02 -0.04 0.00 0.07 0.12 0.27 0.07 0.12 -0.27 0.24 -0.35 -0.00 0.02 0.05 -0.00 0.27 0.60 0.00 -0.04 0.02 0.00 -0.24 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.02 -0.00 -0.07 -0.24 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.02 0.00 -0.07 -0.24 0.03 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.08 0.00 0.01 -0.08 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 0.00 -0.05 -0.00 0.00 0.22 0.01 -0.03 0.03 0.20 -0.30 0.25 -0.00 0.04 -0.01 0.16 0.50 0.03 -0.01 0.03 0.03 -0.20 0.30 0.25 0.00 -0.04 -0.01 -0.16 -0.50 0.03 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 -0.00 -0.04 0.00 -0.01 -0.00 0.03 -0.01 -0.00 -0.03 0.05 -0.10 -0.00 -0.02 0.01 -0.00 -0.09 -0.14 0.00 0.06 0.04 0.00 0.48 0.11 -0.00 -0.02 0.03 -0.02 -0.19 0.31 -0.29 0.02 -0.00 0.02 -0.11 -0.35 -0.00 -0.02 0.03 0.02 -0.19 0.31 0.29 0.02 -0.00 -0.02 -0.11 -0.35 0.00 0.03 0.04 0.07 0.03 0.04 -0.07 -0.02 0.05 -0.00 0.21 0.16 0.39 0.21 0.16 -0.39 -0.30 0.38 0.00 0.02 -0.03 0.00 -0.14 -0.39 -0.00 -0.01 -0.02 0.00 0.04 -0.01 0.00 -0.01 -0.02 0.00 0.03 -0.07 0.04 -0.01 -0.00 -0.02 -0.09 -0.22 -0.04 -0.01 -0.02 -0.00 0.03 -0.07 -0.04 -0.01 -0.00 0.02 -0.09 -0.22 0.04 0.04 0.01 0.13 0.04 0.01 -0.13 -0.03 0.09 0.00 -0.18 -0.20 -0.37 -0.18 -0.20 0.37 0.13 -0.09 0.00 -0.03 -0.07 -0.00 -0.02 -0.06 0.00 0.12 -0.01 -0.00 -0.36 -0.08 0.00 -0.05 0.09 -0.06 0.09 -0.10 0.13 0.01 -0.05 0.00 -0.11 -0.34 -0.01 -0.05 0.09 0.06 0.09 -0.10 -0.13 0.01 -0.05 -0.00 -0.11 -0.34 0.01 -0.02 -0.01 -0.04 0.02 0.01 -0.04 0.00 -0.00 -0.01 0.16 0.12 0.30 -0.16 -0.12 0.30 -0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.15 0.03 -0.05 0.05 -0.18 0.27 -0.28 -0.03 -0.04 -0.02 0.13 0.38 0.01 -0.03 0.05 0.05 0.18 -0.27 -0.28 0.03 0.04 -0.02 -0.13 -0.38 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 0.07 -0.08 0.00 -0.13 -0.02 -0.10 -0.13 -0.02 0.10 -0.36 0.42 0.00 -0.05 -0.04 -0.00 0.18 0.48 0.00 -0.06 -0.00 0.00 0.40 0.07 0.00 -0.01 0.02 -0.02 0.10 -0.15 0.15 0.02 0.04 0.00 -0.07 -0.18 -0.01 -0.01 0.02 0.02 0.10 -0.15 -0.15 0.02 0.04 -0.00 -0.07 -0.18 0.01 0.09 0.06 0.13 0.09 0.06 -0.13 -0.06 0.00 -0.00 -0.26 -0.05 -0.25 -0.26 -0.05 0.25 -0.04 -0.02 0.00 0.06 -0.02 -0.00 0.09 0.03 0.00 -0.12 -0.00 0.00 0.49 0.10 0.00 0.05 -0.01 0.09 -0.09 0.25 -0.21 -0.08 -0.08 -0.08 0.04 0.22 -0.07 0.05 -0.01 -0.09 -0.09 0.25 0.21 -0.08 -0.08 0.08 0.04 0.22 0.07 0.02 0.03 -0.01 0.02 0.03 0.01 0.07 -0.07 -0.00 -0.02 0.07 0.04 -0.02 0.07 -0.04 -0.33 0.40 0.00 -0.13 -0.05 -0.00 -0.02 0.26 -0.00 0.16 0.09 0.00 -0.52 -0.01 -0.00 0.01 -0.02 0.01 -0.16 0.22 -0.21 -0.03 -0.07 -0.02 0.03 0.17 0.01 0.01 -0.02 -0.01 -0.16 0.22 0.21 -0.03 -0.07 0.02 0.03 0.17 -0.01 -0.07 -0.11 -0.09 0.07 0.11 -0.09 -0.00 0.00 -0.02 0.21 0.12 0.54 -0.21 -0.12 0.54 0.00 -0.00 0.12 0.00 0.00 -0.01 0.00 -0.00 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.10 -0.02 0.06 -0.05 0.12 -0.16 0.20 0.06 0.02 0.08 0.01 -0.10 0.09 0.02 -0.06 -0.05 -0.12 0.16 0.20 -0.06 -0.02 0.08 -0.01 0.10 0.09 0.05 -0.00 0.05 0.05 -0.00 -0.05 -0.01 -0.19 0.00 -0.28 -0.09 -0.23 -0.28 -0.09 0.23 -0.19 -0.03 0.00 0.02 0.25 0.00 -0.25 -0.29 0.00 0.03 -0.02 -0.00 -0.42 -0.09 0.00 0.00 -0.12 0.02 -0.09 -0.04 -0.05 0.01 0.15 -0.05 -0.17 -0.20 -0.05 0.00 -0.12 -0.02 -0.09 -0.04 0.05 0.01 0.15 0.05 -0.17 -0.20 0.05 0.03 0.05 -0.05 0.03 0.05 0.05 0.02 -0.25 -0.00 -0.07 0.16 0.10 -0.07 0.16 -0.10 -0.28 0.05 0.00 0.06 0.31 -0.00 -0.24 -0.31 0.00 -0.02 -0.14 0.00 0.07 -0.14 0.00 -0.04 0.20 -0.06 0.20 -0.07 0.19 -0.03 -0.22 0.04 0.16 0.15 0.06 -0.04 0.20 0.06 0.20 -0.07 -0.19 -0.03 -0.22 -0.04 0.16 0.15 -0.06 -0.02 -0.11 -0.03 0.02 0.11 -0.03 0.00 -0.00 -0.03 -0.04 -0.08 0.07 0.04 0.08 0.07 -0.00 0.00 0.08 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.04 0.00 -0.00 -0.31 -0.01 -0.27 0.09 -0.14 -0.08 -0.22 0.07 0.36 -0.04 -0.21 -0.28 -0.08 0.01 0.27 0.09 0.14 0.08 -0.22 -0.07 -0.36 -0.04 0.21 0.28 -0.08 -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 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 0.10 -0.05 0.00 0.01 -0.09 0.00 -0.16 0.97 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.04 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.05 0.02 0.01 0.05 0.02 0.00 0.00 0.00 0.10 0.60 -0.28 -0.10 -0.60 -0.28 -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 -0.02 -0.01 0.01 -0.01 0.10 -0.05 0.16 -0.00 -0.00 0.00 0.03 0.04 -0.02 0.01 -0.01 -0.01 -0.10 0.05 0.16 -0.01 -0.05 0.02 -0.01 -0.05 -0.02 0.01 0.01 -0.00 0.09 0.57 -0.27 0.09 0.57 0.27 -0.10 -0.09 0.00 -0.01 0.00 0.00 0.07 -0.03 -0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.02 -0.01 0.01 -0.02 0.15 -0.07 0.22 0.00 0.00 -0.00 -0.04 -0.05 0.02 -0.01 0.01 0.02 0.15 -0.07 -0.22 0.00 0.02 -0.01 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.03 -0.18 0.08 0.03 0.18 0.08 -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 0.01 0.01 -0.14 -0.17 -0.08 -0.03 0.01 -0.04 0.34 -0.16 0.51 -0.01 -0.01 0.01 0.14 0.17 -0.08 0.03 -0.01 -0.04 -0.34 0.16 0.51 0.00 0.02 -0.01 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.04 -0.25 0.12 -0.04 -0.25 -0.12 0.01 0.01 -0.00 -0.01 0.01 0.00 0.15 -0.07 -0.00 -0.00 0.00 -0.00 0.01 -0.05 0.00 0.01 0.01 0.01 -0.12 -0.14 -0.07 -0.03 0.01 -0.04 0.32 -0.15 0.48 0.01 0.01 -0.01 -0.12 -0.14 0.07 -0.03 0.01 0.04 0.32 -0.15 -0.48 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.00 -0.00 -0.03 0.02 -0.00 -0.03 -0.02 -0.28 -0.23 0.00 -0.07 0.03 -0.00 0.82 -0.36 -0.00 0.00 0.01 -0.00 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 0.04 0.05 0.02 0.01 -0.00 0.01 -0.06 0.03 -0.10 -0.00 -0.00 0.00 0.04 0.05 -0.02 0.01 -0.00 -0.01 -0.06 0.03 0.10 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.06 -0.05 0.00 0.01 0.07 -0.03 0.01 0.07 0.03 0.66 0.56 -0.00 -0.03 0.02 0.00 0.31 -0.14 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.01 0.14 0.17 0.08 -0.00 0.00 -0.00 0.03 -0.01 0.04 -0.01 -0.02 0.01 0.14 0.17 -0.08 -0.00 0.00 0.00 0.03 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 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 -0.03 -0.05 -0.02 0.40 0.48 0.23 -0.01 0.01 -0.02 0.13 -0.06 0.19 0.03 0.05 -0.02 -0.40 -0.48 0.23 0.01 -0.01 -0.02 -0.13 0.06 0.19 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.04 0.02 -0.01 -0.04 -0.02 -0.22 -0.19 -0.00 0.01 -0.01 0.00 -0.13 0.06 -0.00 0.00 -0.01 -0.00 -0.01 0.08 -0.00 -0.03 -0.04 -0.02 0.38 0.45 0.22 -0.01 0.01 -0.02 0.11 -0.06 0.17 -0.03 -0.04 0.02 0.38 0.45 -0.22 -0.01 0.01 0.02 0.11 -0.06 -0.17 6 6 6 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 117.07043 703.49913 801.27645 846.94014 0.30292 0.0 0.95302 0.95302 0.0 -0.30292 -0.0 1.0 -0.0 asymmetric 1 0.12312 0.10809 0.10227 2.56538 2.25233 2.13090 399643.8 409.33 587.79 672.95 685.71 717.39 753.22 865.28 903.99 972.52 1060.46 1079.93 1148.60 1229.76 1288.53 1315.35 1332.90 1342.79 1361.61 1399.35 1443.39 1467.44 1546.07 1561.49 1585.88 1654.15 1673.79 1687.41 1707.28 1720.97 1856.41 1909.19 1929.59 2053.15 2081.59 2102.91 2219.58 2331.06 2356.17 4627.81 4655.42 4663.57 4677.87 4680.78 4682.58 4708.38 4708.78 4712.06 0.152216 0.158067 0.159011 0.122623 -347.460890 -347.455040 -347.454095 -347.490483 99.188 26.105 76.584 0.000 0.000 0.000 0.889 2.981 40.188 0.889 2.981 27.659 97.411 20.143 8.737 1 0.683 1.702 1.506 2 0.773 1.452 0.932 3 0.825 1.322 0.744 4 0.833 1.302 0.719 5 0.854 1.253 0.662 6 0.878 1.198 0.602 7 0.960 1.029 0.447 0.395626e-56 -56.402716 -129.872052 0.409129e+14 13.611860 31.342466 0.321266e-69 -69.493135 -160.013857 1 0.674184e+00 -0.171221 -0.394252 2 0.433535e+00 -0.362976 -0.835782 3 0.361316e+00 -0.442113 -1.018002 4 0.351948e+00 -0.453522 -1.044273 5 0.330029e+00 -0.481448 -1.108574 6 0.307334e+00 -0.512389 -1.179819 7 0.247927e+00 -0.605676 -1.394619 0.332231e+01 0.521440 1.200661 1 0.133936e+01 0.126897 0.292192 2 0.116178e+01 0.065124 0.149953 3 0.111689e+01 0.048009 0.110545 4 0.111145e+01 0.045889 0.105663 5 0.109910e+01 0.041037 0.094490 6 0.108690e+01 0.036191 0.083332 7 0.105809e+01 0.024524 0.056468 0.100000e+01 0.000000 0.000000 0.497880e+08 7.697125 17.723285 0.247340e+06 5.393295 12.418521 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5722 0.0386 -0.0000 0.5735 -40.4127 -34.3857 -42.9105 2.3107 -0.0000 -0.0000 -1.1764 4.8506 -3.6742 2.3107 -0.0000 -0.0000 -15.1715 0.2487 0.0000 -1.8080 5.2017 -0.0000 15.9111 -5.9115 0.0000 0.0000 -261.8956 -320.7987 -297.8563 -14.5859 -0.0000 -2.6347 -0.0000 -0.0000 -0.0000 -95.3800 -88.8764 -103.3390 -0.0000 -0.0000 -5.5320 (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")|(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')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") 0 1-A' -347.6131062 2.064E-9 1.696E-5 0.1522163 0.1580665 -0.9495919,3.6812694,-2.7316775,1.6154815,0.,0. CS [SG(C3H3),X(C6H6)] -0.2253935 0.0101409 0. 0.2447298 -0.1800121 0.0117311 -0.1098805 0.1020504 -0.0660227 -0.0662584 0.0146811 0.0865765 0.2447298 -0.1800121 -0.0117311 -0.1098805 0.1020504 0.0660227 0.0662584 -0.0146811 0.0865765 -0.0564935 0.2724247 0. 0.3172225 -0.3221783 0. 0. 0. -0.0413419 0.122369 0.0172003 -0.0347872 -0.0277519 0.0854879 0.0069799 -0.0321271 0.0257512 0.089435 0.122369 0.0172003 0.0347872 -0.0277519 0.0854879 -0.0069799 0.0321271 -0.0257512 0.089435 0.0634806 -0.0023198 0. 0.0217603 0.0952842 0. 0. 0. 0.1440748 -0.0345607 0.0746096 0. 0.1429266 0.2964208 0. 0. 0. -0.07783 0.1344779 -0.0050054 0. -0.0059439 0.1159341 0. 0. 0. 0.1204024 -0.5084194 -0.1792652 0. -0.1140391 0.1172605 0. 0. 0. 0.0690039 0.077212 0.0238027 0. 0.0033875 0.0552217 0. 0. 0. 0.1259543 0.2361212 0.0341903 0.1555003 0.0411229 -0.0441524 0.0583195 -0.1538945 -0.0436267 0.1711468 0.1341584 -0.0167339 -0.0187648 -0.0032836 0.1082429 0.0303607 -0.0666758 -0.0000998 0.0713346 -0.1290129 0.0795186 0.0223233 -0.0874246 -0.0499871 0.0196833 -0.0828861 0.0347042 -0.2457845 0.0537861 -0.0262865 -0.0364517 0.0045608 0.1193867 0.0116494 0.0517555 0.0155251 0.1571598 0.2361212 0.0341903 -0.1555003 0.0411229 -0.0441524 -0.0583195 0.1538945 0.0436267 0.1711468 0.1341584 -0.0167339 0.0187648 -0.0032836 0.1082429 -0.0303607 0.0666758 0.0000998 0.0713346 -0.1290129 0.0795186 -0.0223233 -0.0874246 -0.0499871 -0.0196833 0.0828861 -0.0347042 -0.2457845 0.0537861 -0.0262865 0.0364517 0.0045608 0.1193867 -0.0116494 -0.0517555 -0.0155251 0.1571598 75.0103272|3.3975663|87.1593436|0.|0.|73.8322358 0.000014150 0.000011399 -0.000014918 0.000014150 0.000011399 0.000014918 -0.000003615 0.000013296 -0.000000000 0.000000696 0.000001900 -0.000000970 0.000000696 0.000001900 0.000000970 -0.000004042 0.000005906 -0.000000000 -0.000011628 0.000004582 -0.000000000 0.000003576 0.000002791 0.000000000 0.000065080 -0.000032071 -0.000000000 0.000003071 -0.000002069 0.000000000 -0.000051901 -0.000016937 0.000016180 0.000010361 -0.000000934 -0.000022246 -0.000003015 0.000006149 -0.000021045 0.000003488 0.000002206 -0.000003576 -0.000051901 -0.000016937 -0.000016180 0.000010361 -0.000000934 0.000022246 -0.000003015 0.000006149 0.000021045 0.000003488 0.000002206 0.000003576 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0559,-1.2967,.7515;.0559,-1.2967,-.7515;-1.3006,-.8082,0;-.074,-2.2707,1.2142;-.074,-2.2707,-1.2142;-2.1182,-1.5199,0;-1.5073,.5501,0;-2.5104,.966,0;-.3587,1.4217,0;-.5607,2.4903,0;.7404,1.0042,.9877;1.3745,1.7996,1.3637;.7692,-.2729,1.4488;1.3621,-.54,2.318;.7404,1.0042,-.9877;1.3745,1.7996,-1.3637;.7692,-.2729,-1.4488;1.3621,-.54,-2.318;