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) 15 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] C2V[C2(CH),SGV(C4H4),X(C4H4)] RMN12SX 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq MN12SX/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2379,.6549,-.8869;0,1.3705,-.3083;0,-1.3705,-.3083;1.2379,-.6549,-.8869;2.0319,1.2734,-1.2796;2.0319,-1.2734,-1.2796;0,1.2089,1.1564;0,2.1109,1.7622;0,-1.2089,1.1564;0,-2.1109,1.7622;0,-2.4235,-.5723;0,2.4235,-.5723;-1.2379,-.6549,-.8869;-2.0319,-1.2734,-1.2796;-1.2379,.6549,-.8869;-2.0319,1.2734,-1.2796;0,0,1.8235;0,0,2.9051; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench631/MN12SX/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq MN12SX/6-31G 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=-70,140=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=-70/1,2,3 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 1 1 1 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5425 1.3097 1.0805 1.4736 1.0856 1.5425 1.5425 1.4736 1.0856 1.5425 1.0805 1.0865 1.3808 1.0865 1.3808 1.0805 1.3097 1.0805 1.0816 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 2 2 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.6421 117.4212 124.9253 108.7835 111.0251 106.7433 110.3707 108.7835 111.0251 108.7835 111.0251 106.7433 110.3707 108.7835 111.0251 117.6421 124.9253 117.4212 117.5898 125.1832 117.2271 117.5898 125.1832 117.2271 117.4212 117.6421 124.9253 117.6421 117.4212 124.9253 122.2213 118.8893 118.8893 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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 16 72.011 -166.346 -45.2137 -109.1588 12.4842 133.6166 0.0 178.7336 -178.7336 0.0 122.0411 -57.9589 0.0 180.0 -122.0411 57.9589 45.2137 -133.6166 -72.011 109.1588 166.346 -12.4842 -72.011 109.1588 166.346 -12.4842 45.2137 -133.6166 -122.0411 57.9589 0.0 180.0 122.0411 -57.9589 133.6166 -45.2137 -109.1588 72.011 12.4842 -166.346 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7336 -178.7336 0.0 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 53 26 28 46 A1 A2 B1 B2 53 26 28 46 A1 A2 B1 B2 288 153 422.5578090476 8 4.00e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00646 0.00663 0.00875 0.01218 0.01273 0.01414 0.01836 0.02247 0.02355 0.02498 0.02974 0.04370 0.04521 0.04658 0.05357 0.06583 0.08041 0.08116 0.09513 0.10158 0.10258 0.10321 0.10508 0.12268 0.13065 0.13306 0.15210 0.15454 0.18126 0.21534 0.23286 0.23784 0.27741 0.28487 0.35177 0.36983 0.37211 0.37458 0.37589 0.38429 0.38613 0.38769 0.38810 0.38824 0.41229 0.46270 0.56188 0.69367 D34 D30 D16 D12 D33 1 0.26655 0.26655 0.26655 0.26655 0.23661 D29 D15 D11 D42 D41 1 2 0.00017280 0.00000000 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.91651 2.48707 2.05779 2.79510 2.06869 2.91651 2.91651 2.79510 2.06869 2.91651 2.05779 2.07144 2.62350 2.07144 2.62350 2.05779 2.48707 2.05779 2.05944 2.05324 2.04599 2.18379 1.89798 1.93807 1.86594 1.92420 1.89798 1.93807 1.89798 1.93807 1.86594 1.92420 1.89798 1.93807 2.05324 2.18379 2.04599 2.05494 2.18241 2.04584 2.05494 2.18241 2.04584 2.04599 2.05324 2.18379 2.05324 2.04599 2.18379 2.13316 2.07501 2.07501 1.26031 -2.90268 -0.78611 -1.89990 0.22029 2.33687 0.00000 3.12135 -3.12135 -0.00000 2.12864 -1.01295 0.00000 3.14159 -2.12864 1.01295 0.78611 -2.33687 -1.26031 1.89990 2.90268 -0.22029 -1.26031 1.89990 2.90268 -0.22029 0.78611 -2.33687 -2.12864 1.01295 -0.00000 3.14159 2.12864 -1.01295 2.33687 -0.78611 -1.89990 1.26031 0.22029 -2.90268 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.12135 -3.12135 -0.00000 0.00000 0.00016 0.00014 0.00005 0.00016 0.00000 0.00000 0.00005 0.00016 0.00000 0.00014 0.00018 0.00014 0.00018 0.00014 0.00014 0.00016 0.00014 0.00013 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 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 0.00004 0.00026 0.00035 0.00023 0.00037 0.00004 0.00004 0.00023 0.00037 0.00004 0.00035 0.00040 0.00031 0.00040 0.00031 0.00035 0.00026 0.00035 0.00034 -0.00000 -0.00007 0.00007 -0.00001 0.00001 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00005 -0.00001 0.00001 -0.00000 0.00007 -0.00007 0.00006 -0.00005 -0.00000 0.00006 -0.00005 -0.00000 -0.00007 -0.00000 0.00007 -0.00000 -0.00007 0.00007 -0.00000 0.00000 0.00000 0.00008 0.00001 0.00007 0.00012 0.00005 0.00011 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00007 -0.00011 -0.00008 -0.00012 -0.00001 -0.00005 -0.00008 -0.00012 -0.00001 -0.00005 -0.00007 -0.00011 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00011 0.00007 0.00012 0.00008 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00008 -0.00003 0.00002 -0.00005 0.00006 -0.00008 -0.00008 -0.00005 0.00006 -0.00008 0.00002 0.00008 -0.00003 0.00008 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00011 -0.00011 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00011 0.00011 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00011 0.00001 -0.00011 0.00001 0.00011 -0.00011 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00023 0.00037 0.00018 0.00043 -0.00004 -0.00004 0.00018 0.00043 -0.00004 0.00037 0.00048 0.00028 0.00048 0.00028 0.00037 0.00023 0.00037 0.00034 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00006 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00005 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00007 0.00001 0.00007 0.00009 0.00002 0.00009 0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00009 -0.00007 -0.00009 -0.00001 -0.00002 -0.00007 -0.00009 -0.00001 -0.00002 -0.00007 -0.00009 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00009 0.00007 0.00009 0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 2.91647 2.48730 2.05816 2.79528 2.06912 2.91647 2.91647 2.79528 2.06912 2.91647 2.05816 2.07192 2.62378 2.07192 2.62378 2.05816 2.48730 2.05816 2.05978 2.05324 2.04602 2.18375 1.89796 1.93809 1.86599 1.92416 1.89796 1.93809 1.89796 1.93809 1.86599 1.92416 1.89796 1.93809 2.05324 2.18375 2.04602 2.05499 2.18237 2.04582 2.05499 2.18237 2.04582 2.04602 2.05324 2.18375 2.05324 2.04602 2.18375 2.13314 2.07502 2.07502 1.26038 -2.90267 -0.78604 -1.89981 0.22032 2.33695 0.00000 3.12137 -3.12137 -0.00000 2.12862 -1.01297 0.00000 3.14159 -2.12862 1.01297 0.78604 -2.33695 -1.26038 1.89981 2.90267 -0.22032 -1.26038 1.89981 2.90267 -0.22032 0.78604 -2.33695 -2.12862 1.01297 0.00000 3.14159 2.12862 -1.01297 2.33695 -0.78604 -1.89981 1.26038 0.22032 -2.90267 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12137 -3.12137 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000054 0.000627 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.640704e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5433 1.3161 1.0889 1.4791 1.0947 1.5433 1.5433 1.4791 1.0947 1.5433 1.0889 1.0962 1.3883 1.0962 1.3883 1.0889 1.3161 1.0889 1.0898 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.6418 117.2267 125.1219 108.7462 111.0433 106.9102 110.2487 108.7462 111.0433 108.7462 111.0433 106.9102 110.2487 108.7462 111.0433 117.6418 125.1219 117.2267 117.7394 125.0429 117.2178 117.7394 125.0429 117.2178 117.2267 117.6418 125.1219 117.6418 117.2267 125.1219 122.2212 118.8894 118.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 72.2106 -166.3115 -45.0408 -108.8561 12.6218 133.8925 0.0 178.8403 -178.8403 0.0 121.9623 -58.0377 0.0 180.0 -121.9623 58.0377 45.0408 -133.8925 -72.2106 108.8561 166.3115 -12.6218 -72.2106 108.8561 166.3115 -12.6218 45.0408 -133.8925 -121.9623 58.0377 0.0 180.0 121.9623 -58.0377 133.8925 -45.0408 -108.8561 72.2106 12.6218 -166.3115 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8403 -178.8403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2379,.6549,-.8869;0,1.3705,-.3083;0,-1.3705,-.3083;1.2379,-.6549,-.8869;2.0319,1.2734,-1.2796;2.0319,-1.2734,-1.2796;0,1.2089,1.1564;0,2.1109,1.7622;0,-1.2089,1.1564;0,-2.1109,1.7622;0,-2.4235,-.5723;0,2.4235,-.5723;-1.2379,-.6549,-.8869;-2.0319,-1.2734,-1.2796;-1.2379,.6549,-.8869;-2.0319,1.2734,-1.2796;0,0,1.8235;0,0,2.9051; 0.000000 1.542460 0.000000 2.443165 2.740954 0.000000 1.309716 2.443165 1.542460 0.000000 1.080456 2.254232 3.473093 2.122037 0.000000 2.122037 3.473093 2.254232 1.080456 2.546856 0.000000 2.452410 1.473568 2.966255 3.030022 3.172867 4.028033 0.000000 3.266483 2.198868 4.050562 4.024847 3.752679 4.983489 1.086540 0.000000 3.030022 2.966255 1.473568 2.452410 4.028033 3.172867 2.417868 3.374694 0.000000 4.024847 4.050562 2.198868 3.266483 4.983489 3.752679 3.374694 4.221898 1.086540 0.000000 3.332792 3.803150 1.085620 2.181586 4.277399 2.439579 4.022819 5.100101 2.112744 2.355318 0.000000 2.181586 1.085620 3.803150 3.332792 2.439579 4.277399 2.112744 2.355318 4.022819 5.100101 4.846992 0.000000 2.800810 2.443165 1.542460 2.475718 3.816261 3.350849 3.030022 4.024847 2.452410 3.266483 2.181586 3.332792 0.000000 3.816261 3.473093 2.254232 3.350849 4.795923 4.063792 4.028033 4.983489 3.172867 3.752679 2.439579 4.277399 1.080456 0.000000 2.475718 1.542460 2.443165 2.800810 3.350849 3.816261 2.452410 3.266483 3.030022 4.024847 3.332792 2.181586 1.309716 2.122037 0.000000 3.350849 2.254232 3.473093 3.816261 4.063792 4.795923 3.172867 3.752679 4.028033 4.983489 4.277399 2.439579 2.122037 2.546856 1.080456 0.000000 3.050768 2.534286 2.534286 3.050768 3.921681 3.921681 1.380764 2.111839 1.380764 2.111839 3.407819 3.407819 3.050768 3.921681 3.050768 3.921681 0.000000 4.042277 3.493396 3.493396 4.042277 4.823071 4.823071 2.125874 2.400488 2.125874 2.400488 4.238587 4.238587 4.042277 4.823071 4.042277 4.823071 1.081588 0.000000 C9H9(1+) C2V 4 C2V 4 C2V 4 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;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2379,.6549,-.8869;0,1.3705,-.3083;0,-1.3705,-.3083;1.2379,-.6549,-.8869;2.0319,1.2734,-1.2796;2.0319,-1.2734,-1.2796;0,1.2089,1.1564;0,2.1109,1.7622;0,-1.2089,1.1564;0,-2.1109,1.7622;0,-2.4235,-.5723;0,2.4235,-.5723;-1.2379,-.6549,-.8869;-2.0319,-1.2734,-1.2796;-1.2379,.6549,-.8869;-2.0319,1.2734,-1.2796;0,0,1.8235;0,0,2.9051; 2.3151798 2.2536354 1.9278068 -10.81892 -10.81892 -10.77266 -10.77264 -10.76789 -10.74570 -10.74569 -10.74466 -10.74466 -1.10164 -1.00765 -1.00207 -0.95258 -0.85953 -0.85823 -0.76257 -0.73341 -0.71575 -0.69306 -0.66335 -0.63146 -0.62583 -0.61540 -0.59075 -0.57786 -0.53060 -0.52888 -0.51686 -0.49892 -0.44229 -0.41490 -0.31958 -0.18151 -0.15698 -0.12560 -0.10919 -0.05365 -0.05290 -0.01924 -0.01424 0.00711 0.01305 0.01440 0.02714 0.04755 0.05293 0.07696 0.08203 0.13287 0.13409 0.16449 0.23164 0.23312 0.27250 0.31227 0.32040 0.35286 0.35954 0.36112 0.37303 0.42270 0.42417 0.44016 0.46440 0.46526 0.48382 0.48868 0.51770 0.52875 0.54976 0.55203 0.56598 0.56598 0.66063 0.66187 0.67082 0.67699 0.69243 0.69491 0.69494 0.69600 0.70369 0.73886 0.74726 0.77179 0.77521 0.80076 0.82385 0.92495 0.94923 0.94994 0.97253 1.01143 1.02522 1.12743 1.17252 1.22560 1.24293 1.27030 1.27209 1.29641 1.31879 1.43983 1.52873 1.53163 1.58660 1.60008 1.62941 1.64606 1.71412 1.71463 1.75252 1.77390 1.77983 1.80950 1.81559 1.83116 1.89188 1.94785 1.96052 2.01836 2.04921 2.06132 2.07341 2.14580 2.21253 2.24004 2.28219 2.28725 2.28936 2.32360 2.39876 2.41784 2.44180 2.46764 2.48434 2.50930 2.55522 2.67186 2.71216 2.75298 2.81596 2.92034 2.95664 4.02697 4.16946 4.17230 4.21138 4.29302 4.32905 4.39272 4.48427 4.69044 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H H C H C H H H C H C H C H -0.124087 -0.399430 -0.399430 -0.124087 0.271170 0.271170 -0.001497 0.287270 -0.001497 0.287270 0.266264 0.266264 -0.124087 0.271170 -0.124087 0.271170 -0.167561 0.274014 1.00000 0.0000 -0.0000 1.8874 1.8874 -44.7070 -33.6772 -40.3774 -0.0000 0.0000 -0.0000 -5.1198 5.9100 -0.7902 -0.0000 0.0000 -0.0000 0.0000 0.0000 24.6839 -0.0000 -0.0000 -14.9195 -0.0000 0.0000 3.9722 0.0000 -265.6274 -327.6158 -364.2199 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -98.2568 -105.1348 -104.4466 -0.0000 0.0000 0.0000 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;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2399,.6581,-.8889;0,1.3741,-.3128;0,-1.3741,-.3128;1.2399,-.6581,-.8889;2.0399,1.2845,-1.2804;2.0399,-1.2845,-1.2804;0,1.2155,1.1578;0,2.1254,1.769;0,-1.2155,1.1578;0,-2.1254,1.769;0,-2.4358,-.5794;0,2.4358,-.5794;-1.2399,-.6581,-.8889;-2.0399,-1.2845,-1.2804;-1.2399,.6581,-.8889;-2.0399,1.2845,-1.2804;0,0,1.8285;0,0,2.9183; 0.000000 1.543348 0.000000 2.449240 2.748151 0.000000 1.316103 2.449240 1.543348 0.000000 1.088936 2.259536 3.487937 2.137041 0.000000 2.137041 3.487937 2.259536 1.088936 2.569072 0.000000 2.457018 1.479105 2.978029 3.039154 3.179748 4.044299 0.000000 3.279494 2.213282 4.071931 4.043470 3.763981 5.008824 1.096159 0.000000 3.039154 2.978029 1.479105 2.457018 4.044299 3.179748 2.431055 3.396415 0.000000 4.043470 4.071931 2.213282 3.279494 5.008824 3.763981 3.396415 4.250859 1.096159 0.000000 3.347414 3.819210 1.094702 2.189431 4.300427 2.445012 4.043529 5.130319 2.122947 2.368867 0.000000 2.189431 1.094702 3.819210 3.347414 2.445012 4.300427 2.122947 2.368867 4.043529 5.130319 4.871637 0.000000 2.807428 2.449240 1.543348 2.479823 3.831988 3.361989 3.039154 4.043470 2.457018 3.279494 2.189431 3.347414 0.000000 3.831988 3.487937 2.259536 3.361989 4.821298 4.079802 4.044299 5.008824 3.179748 3.763981 2.445012 4.300427 1.088936 0.000000 2.479823 1.543348 2.449240 2.807428 3.361989 3.831988 2.457018 3.279494 3.039154 4.043470 3.347414 2.189431 1.316103 2.137041 0.000000 3.361989 2.259536 3.487937 3.831988 4.079802 4.821298 3.179748 3.763981 4.044299 5.008824 4.300427 2.445012 2.137041 2.569072 1.088936 0.000000 3.058509 2.544255 2.544255 3.058509 3.934031 3.934031 1.388295 2.126261 1.388295 2.126261 3.425079 3.425079 3.058509 3.934031 3.058509 3.934031 0.000000 4.057705 3.511142 3.511142 4.057705 4.841542 4.841542 2.139379 2.416246 2.139379 2.416246 4.262292 4.262292 4.057705 4.841542 4.057705 4.841542 1.089808 0.000000 C9H9(1+) C2V 4 C2V 4 C2V 4 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;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2399,.6581,-.8881;0,1.3741,-.3121;0,-1.3741,-.3121;1.2399,-.6581,-.8881;2.0399,1.2845,-1.2797;2.0399,-1.2845,-1.2797;0,1.2155,1.1585;0,2.1254,1.7698;0,-1.2155,1.1585;0,-2.1254,1.7698;0,-2.4358,-.5787;0,2.4358,-.5787;-1.2399,-.6581,-.8881;-2.0399,-1.2845,-1.2797;-1.2399,.6581,-.8881;-2.0399,1.2845,-1.2797;0,0,1.8292;0,0,2.919; 2.2987899 2.2430393 1.9141912 = 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 (A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) 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=189631415. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.36D-01 1.85D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 4.17D-02 7.38D-02. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.81D-03 5.30D-03. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 2.70D-05 8.51D-04. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.60D-07 5.81D-05. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 3.95D-10 2.72D-06. 19 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 9.83D-13 1.11D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 165 with 27 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 6 1 1 6 1 6 1 1 1 6 1 6 1 6 1 -0.003704799 0.003962374 0.001822763 -0.000000000 -0.004506299 -0.001418986 0.000000000 0.004506299 -0.001418986 -0.003704799 -0.003962374 0.001822763 0.004314471 0.004084701 -0.002078140 0.004314471 -0.004084701 -0.002078140 0.000000000 0.001136506 -0.003881288 0.000000000 0.005748309 0.003817918 0.000000000 -0.001136506 -0.003881288 0.000000000 -0.005748309 0.003817918 -0.000000000 -0.006216994 -0.001473172 -0.000000000 0.006216994 -0.001473172 0.003704799 -0.003962374 0.001822763 -0.004314471 -0.004084701 -0.002078140 0.003704799 0.003962374 0.001822763 -0.004314471 0.004084701 -0.002078140 -0.000000000 0.000000000 0.000881591 0.000000000 0.000000000 0.006050975 0.006216994 0.003280390 10 -347.724824931 PT1029.400S Fri Mar 1 13:28:18 2024 1-A1. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 13 15 17 C C C C C C C C C 0.147083 -0.133166 -0.133166 0.147083 0.285773 0.285773 0.147083 0.147083 0.106452 1.00000 -10.82087 -10.82087 -10.77392 -10.77390 -10.77006 -10.74702 -10.74701 -10.74603 -10.74603 -1.09850 -1.00465 -0.99991 -0.94988 -0.85744 -0.85533 -0.76137 -0.73000 -0.71360 -0.69067 -0.66051 -0.62945 -0.62350 -0.61328 -0.58865 -0.57646 -0.53010 -0.52725 -0.51556 -0.49711 -0.44049 -0.41340 -0.31985 -0.18237 -0.15820 -0.12695 -0.11138 -0.05596 -0.05516 -0.02113 -0.01444 0.00467 0.00926 0.01195 0.02423 0.04557 0.05264 0.07402 0.07974 0.13169 0.13317 0.16241 0.23007 0.23315 0.26938 0.31294 0.32147 0.35452 0.35898 0.36240 0.37381 0.42058 0.42227 0.43934 0.46413 0.46436 0.48521 0.48630 0.51467 0.52582 0.54971 0.55129 0.56372 0.56515 0.65645 0.66308 0.66670 0.67262 0.68692 0.69061 0.69116 0.69665 0.70056 0.73596 0.74288 0.76627 0.77332 0.79978 0.82248 0.92124 0.94666 0.94680 0.96981 1.00977 1.02307 1.12258 1.17056 1.22442 1.24279 1.27115 1.27224 1.29569 1.31761 1.43922 1.52542 1.53226 1.58304 1.59856 1.62497 1.64119 1.70336 1.71145 1.74534 1.76549 1.77049 1.80228 1.80717 1.82952 1.88515 1.94282 1.95388 2.01004 2.04270 2.05576 2.06759 2.13384 2.20051 2.23494 2.27444 2.27972 2.28041 2.31406 2.39111 2.41202 2.43280 2.46591 2.48048 2.50059 2.54464 2.66446 2.70294 2.74534 2.80888 2.90826 2.93554 4.01766 4.16344 4.16805 4.20611 4.29085 4.32728 4.38965 4.47927 4.68399 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H H C H C H H H C H C H C H -0.124697 -0.397844 -0.397844 -0.124697 0.271371 0.271371 -0.001870 0.287876 -0.001870 0.287876 0.265941 0.265941 -0.124697 0.271371 -0.124697 0.271371 -0.169250 0.274349 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 94.083 0.000 198.517 -0.000 -0.000 117.806 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 1.9187 1.9187 -44.7813 -33.4959 -40.4112 -0.0000 0.0000 0.0000 -5.2185 6.0669 -0.8484 -0.0000 0.0000 0.0000 -0.0000 -0.0000 25.2381 -0.0000 0.0000 -15.0913 0.0000 -0.0000 4.0563 0.0000 -266.9850 -329.8569 -366.1619 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -98.7582 -106.0462 -104.8615 0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) (A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) 0 1-A1 -347.7248249 8.265E-9 7.965E-5 -3.8798381,4.5105882,-0.6307501,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.7548624 -0.000101235 0.000070021 0.000050498 0.000000000 -0.000140280 -0.000018293 0.000000000 0.000140280 -0.000018293 -0.000101235 -0.000070021 0.000050498 0.000101080 0.000081999 -0.000049258 0.000101080 -0.000081999 -0.000049258 0.000000000 -0.000014204 -0.000113481 0.000000000 0.000146229 0.000097276 0.000000000 0.000014204 -0.000113481 0.000000000 -0.000146229 0.000097276 -0.000000000 -0.000152665 -0.000036964 -0.000000000 0.000152665 -0.000036964 0.000101235 -0.000070021 0.000050498 -0.000101080 -0.000081999 -0.000049258 0.000101235 0.000070021 0.000050498 -0.000101080 0.000081999 -0.000049258 -0.000000000 -0.000000000 0.000007432 0.000000000 -0.000000000 0.000130532 108.0963 AuxInfo=1/0/N:1;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2399,.6581,-.8889;0,1.3741,-.3128;0,-1.3741,-.3128;1.2399,-.6581,-.8889;2.0399,1.2845,-1.2804;2.0399,-1.2845,-1.2804;0,1.2155,1.1578;0,2.1254,1.769;0,-1.2155,1.1578;0,-2.1254,1.769;0,-2.4358,-.5794;0,2.4358,-.5794;-1.2399,-.6581,-.8889;-2.0399,-1.2845,-1.2804;-1.2399,.6581,-.8889;-2.0399,1.2845,-1.2804;0,0,1.8285;0,0,2.9183; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RMN12SX 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN12SX/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;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2399,.6581,-.8889;0,1.3741,-.3128;0,-1.3741,-.3128;1.2399,-.6581,-.8889;2.0399,1.2845,-1.2804;2.0399,-1.2845,-1.2804;0,1.2155,1.1578;0,2.1254,1.769;0,-1.2155,1.1578;0,-2.1254,1.769;0,-2.4358,-.5794;0,2.4358,-.5794;-1.2399,-.6581,-.8889;-2.0399,-1.2845,-1.2804;-1.2399,.6581,-.8889;-2.0399,1.2845,-1.2804;0,0,1.8285;0,0,2.9183; 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 1 1 1 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5433 1.3161 1.0889 1.4791 1.0947 1.5433 1.5433 1.4791 1.0947 1.5433 1.0889 1.0962 1.3883 1.0962 1.3883 1.0889 1.3161 1.0889 1.0898 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 2 2 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.6418 117.2267 125.1219 108.7462 111.0433 106.9102 110.2487 108.7462 111.0433 108.7462 111.0433 106.9102 110.2487 108.7462 111.0433 117.6418 125.1219 117.2267 117.7394 125.0429 117.2178 117.7394 125.0429 117.2178 117.2267 117.6418 125.1219 117.6418 117.2267 125.1219 122.2212 118.8894 118.8894 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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 16 72.2106 -166.3115 -45.0408 -108.8561 12.6218 133.8925 0.0 178.8403 -178.8403 0.0 121.9623 -58.0377 0.0 180.0 -121.9623 58.0377 45.0408 -133.8925 -72.2106 108.8561 166.3115 -12.6218 -72.2106 108.8561 166.3115 -12.6218 45.0408 -133.8925 -121.9623 58.0377 0.0 180.0 121.9623 -58.0377 133.8925 -45.0408 -108.8561 72.2106 12.6218 -166.3115 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8403 -178.8403 0.0 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. -0.00659 0.00658 0.00862 0.01211 0.01262 0.01398 0.01805 0.02211 0.02331 0.02478 0.02957 0.04319 0.04504 0.04651 0.05316 0.06488 0.07967 0.08028 0.09526 0.10134 0.10212 0.10271 0.10465 0.12104 0.12919 0.13162 0.15125 0.15329 0.17949 0.21393 0.23172 0.23623 0.27483 0.27673 0.34164 0.35395 0.35498 0.35697 0.35697 0.36797 0.37043 0.37077 0.37090 0.37105 0.39307 0.44655 0.54230 0.67138 D16 D30 D12 D34 D15 1 0.26608 0.26608 0.26608 0.26608 0.23718 D29 D11 D33 D41 D42 Angle between quadratic step and forces= 19.62 degrees. 1 2 0.00017665 0.00000000 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.91651 2.48707 2.05779 2.79510 2.06869 2.91651 2.91651 2.79510 2.06869 2.91651 2.05779 2.07144 2.62350 2.07144 2.62350 2.05779 2.48707 2.05779 2.05944 2.05324 2.04599 2.18379 1.89798 1.93807 1.86594 1.92420 1.89798 1.93807 1.89798 1.93807 1.86594 1.92420 1.89798 1.93807 2.05324 2.18379 2.04599 2.05494 2.18241 2.04584 2.05494 2.18241 2.04584 2.04599 2.05324 2.18379 2.05324 2.04599 2.18379 2.13316 2.07501 2.07501 1.26031 -2.90268 -0.78611 -1.89990 0.22029 2.33687 0.00000 3.12135 -3.12135 -0.00000 2.12864 -1.01295 0.00000 3.14159 -2.12864 1.01295 0.78611 -2.33687 -1.26031 1.89990 2.90268 -0.22029 -1.26031 1.89990 2.90268 -0.22029 0.78611 -2.33687 -2.12864 1.01295 -0.00000 3.14159 2.12864 -1.01295 2.33687 -0.78611 -1.89990 1.26031 0.22029 -2.90268 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12135 -3.12135 -0.00000 0.00000 0.00016 0.00014 0.00005 0.00016 0.00000 0.00000 0.00005 0.00016 0.00000 0.00014 0.00018 0.00014 0.00018 0.00014 0.00014 0.00016 0.00014 0.00013 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 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 -0.00004 0.00023 0.00037 0.00018 0.00045 -0.00004 -0.00004 0.00018 0.00045 -0.00004 0.00037 0.00049 0.00029 0.00049 0.00029 0.00037 0.00023 0.00037 0.00035 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00006 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00005 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00007 0.00001 0.00007 0.00009 0.00003 0.00009 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00007 -0.00009 -0.00007 -0.00009 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 -0.00003 -0.00007 -0.00009 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00009 0.00007 0.00009 0.00007 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00004 0.00023 0.00037 0.00018 0.00045 -0.00004 -0.00004 0.00018 0.00045 -0.00004 0.00037 0.00049 0.00029 0.00049 0.00029 0.00037 0.00023 0.00037 0.00035 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00006 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00005 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00007 0.00001 0.00007 0.00009 0.00003 0.00009 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00009 -0.00007 -0.00009 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 -0.00003 -0.00007 -0.00009 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00009 0.00007 0.00009 0.00007 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 2.91646 2.48731 2.05816 2.79529 2.06913 2.91646 2.91646 2.79529 2.06913 2.91646 2.05816 2.07193 2.62379 2.07193 2.62379 2.05816 2.48731 2.05816 2.05979 2.05324 2.04603 2.18375 1.89796 1.93809 1.86599 1.92416 1.89796 1.93809 1.89796 1.93809 1.86599 1.92416 1.89796 1.93809 2.05324 2.18375 2.04603 2.05499 2.18237 2.04582 2.05499 2.18237 2.04582 2.04603 2.05324 2.18375 2.05324 2.04603 2.18375 2.13314 2.07502 2.07502 1.26039 -2.90267 -0.78604 -1.89981 0.22032 2.33695 0.00000 3.12137 -3.12137 0.00000 2.12862 -1.01297 0.00000 3.14159 -2.12862 1.01297 0.78604 -2.33695 -1.26039 1.89981 2.90267 -0.22032 -1.26039 1.89981 2.90267 -0.22032 0.78604 -2.33695 -2.12862 1.01297 0.00000 3.14159 2.12862 -1.01297 2.33695 -0.78604 -1.89981 1.26039 0.22032 -2.90267 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12137 -3.12137 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000054 0.000643 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.727221e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5433 1.3161 1.0889 1.4791 1.0947 1.5433 1.5433 1.4791 1.0947 1.5433 1.0889 1.0962 1.3883 1.0962 1.3883 1.0889 1.3161 1.0889 1.0898 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.6418 117.2267 125.1219 108.7462 111.0433 106.9102 110.2487 108.7462 111.0433 108.7462 111.0433 106.9102 110.2487 108.7462 111.0433 117.6418 125.1219 117.2267 117.7394 125.0429 117.2178 117.7394 125.0429 117.2178 117.2267 117.6418 125.1219 117.6418 117.2267 125.1219 122.2212 118.8894 118.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 72.2106 -166.3115 -45.0408 -108.8561 12.6218 133.8925 0.0 178.8403 -178.8403 0.0 121.9623 -58.0377 0.0 180.0 -121.9623 58.0377 45.0408 -133.8925 -72.2106 108.8561 166.3115 -12.6218 -72.2106 108.8561 166.3115 -12.6218 45.0408 -133.8925 -121.9623 58.0377 0.0 180.0 121.9623 -58.0377 133.8925 -45.0408 -108.8561 72.2106 12.6218 -166.3115 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8403 -178.8403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 53 26 28 46 A1 A2 B1 B2 53 26 28 46 A1 A2 B1 B2 153 288 153 31 31 421.0658955383 18 18 8 4.00e+00 60 F 0.000000 1.543348 0.000000 2.449240 2.748151 0.000000 1.316103 2.449240 1.543348 0.000000 1.088936 2.259536 3.487937 2.137041 0.000000 2.137041 3.487937 2.259536 1.088936 2.569072 0.000000 2.457018 1.479105 2.978029 3.039154 3.179748 4.044299 0.000000 3.279494 2.213282 4.071931 4.043470 3.763981 5.008824 1.096159 0.000000 3.039154 2.978029 1.479105 2.457018 4.044299 3.179748 2.431055 3.396415 0.000000 4.043470 4.071931 2.213282 3.279494 5.008824 3.763981 3.396415 4.250859 1.096159 0.000000 3.347414 3.819210 1.094702 2.189431 4.300427 2.445012 4.043529 5.130319 2.122947 2.368867 0.000000 2.189431 1.094702 3.819210 3.347414 2.445012 4.300427 2.122947 2.368867 4.043529 5.130319 4.871637 0.000000 2.807428 2.449240 1.543348 2.479823 3.831988 3.361989 3.039154 4.043470 2.457018 3.279494 2.189431 3.347414 0.000000 3.831988 3.487937 2.259536 3.361989 4.821298 4.079802 4.044299 5.008824 3.179748 3.763981 2.445012 4.300427 1.088936 0.000000 2.479823 1.543348 2.449240 2.807428 3.361989 3.831988 2.457018 3.279494 3.039154 4.043470 3.347414 2.189431 1.316103 2.137041 0.000000 3.361989 2.259536 3.487937 3.831988 4.079802 4.821298 3.179748 3.763981 4.044299 5.008824 4.300427 2.445012 2.137041 2.569072 1.088936 0.000000 3.058509 2.544255 2.544255 3.058509 3.934031 3.934031 1.388295 2.126261 1.388295 2.126261 3.425079 3.425079 3.058509 3.934031 3.058509 3.934031 0.000000 4.057705 3.511142 3.511142 4.057705 4.841542 4.841542 2.139379 2.416246 2.139379 2.416246 4.262292 4.262292 4.057705 4.841542 4.057705 4.841542 1.089808 0.000000 C9H9(1+) C2V 4 C2V 4 C2V 4 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;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2399,.6581,-.8881;0,1.3741,-.3121;0,-1.3741,-.3121;1.2399,-.6581,-.8881;2.0399,1.2845,-1.2797;2.0399,-1.2845,-1.2797;0,1.2155,1.1585;0,2.1254,1.7698;0,-1.2155,1.1585;0,-2.1254,1.7698;0,-2.4358,-.5787;0,2.4358,-.5787;-1.2399,-.6581,-.8881;-2.0399,-1.2845,-1.2797;-1.2399,.6581,-.8881;-2.0399,1.2845,-1.2797;0,0,1.8292;0,0,2.919; 2.2987899 2.2430393 1.9141912 (A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) 1 -347.724824931 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=189631415. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.72D+02 9.07D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 7.20D+01 2.22D+00. 27 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.09D+00 2.79D-01. 27 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 2.19D-02 2.81D-02. 27 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.21D-04 1.57D-03. 27 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 4.57D-07 9.85D-05. 17 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.23D-09 4.23D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.76D-12 1.29D-07. 1 vectors produced by pass 8 Test12= 1.40D-14 3.70D-09 XBig12= 2.52D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 183 with 27 vectors. Isotropic polarizability for W= 0.000000 79.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT731.700S Fri Mar 1 13:28:33 2024 -10.82087 -10.82087 -10.77392 -10.77390 -10.77006 -10.74702 -10.74701 -10.74603 -10.74603 -1.09850 -1.00465 -0.99991 -0.94988 -0.85744 -0.85533 -0.76137 -0.73000 -0.71360 -0.69067 -0.66051 -0.62945 -0.62350 -0.61328 -0.58865 -0.57646 -0.53010 -0.52725 -0.51556 -0.49711 -0.44049 -0.41340 -0.31985 -0.18237 -0.15820 -0.12695 -0.11138 -0.05596 -0.05516 -0.02113 -0.01444 0.00467 0.00926 0.01195 0.02423 0.04557 0.05264 0.07402 0.07974 0.13169 0.13317 0.16241 0.23007 0.23315 0.26938 0.31294 0.32147 0.35452 0.35898 0.36240 0.37381 0.42058 0.42227 0.43934 0.46413 0.46436 0.48521 0.48630 0.51467 0.52582 0.54971 0.55129 0.56372 0.56515 0.65645 0.66308 0.66670 0.67262 0.68692 0.69061 0.69116 0.69665 0.70056 0.73596 0.74288 0.76627 0.77332 0.79978 0.82248 0.92124 0.94666 0.94680 0.96981 1.00977 1.02307 1.12258 1.17056 1.22442 1.24279 1.27115 1.27224 1.29569 1.31761 1.43922 1.52542 1.53226 1.58304 1.59856 1.62497 1.64119 1.70336 1.71145 1.74534 1.76549 1.77049 1.80228 1.80717 1.82952 1.88515 1.94282 1.95388 2.01004 2.04270 2.05576 2.06759 2.13384 2.20051 2.23494 2.27444 2.27972 2.28041 2.31406 2.39111 2.41202 2.43280 2.46591 2.48048 2.50059 2.54464 2.66446 2.70294 2.74534 2.80888 2.90826 2.93554 4.01766 4.16344 4.16805 4.20611 4.29085 4.32728 4.38965 4.47927 4.68399 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H H C H C H H H C H C H C H -0.124697 -0.397844 -0.397844 -0.124697 0.271371 0.271371 -0.001870 0.287876 -0.001870 0.287876 0.265941 0.265941 -0.124697 0.271371 -0.124697 0.271371 -0.169249 0.274349 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 13 15 17 C C C C C C C C C 0.146674 -0.131903 -0.131903 0.146674 0.286006 0.286006 0.146674 0.146674 0.105100 1.00000 64.088 -0.000 98.684 -0.000 -0.000 76.894 94.966 0.000 202.355 0.000 0.000 118.953 -248.7574 -15.8080 -7.8242 -0.0008 -0.0005 -0.0004 7.7610 299.5941 361.7882 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 A2|B1|B2|A1|B1|A2|B2|A1|A2|B1|A1|B1|A1|B2|A1|B1|B2|A2|B2|A2|A1|B2|B1|A2|B1|A1|A1|B2|B2|A2|B1|A2|A1|B2|B2|A1|B2|B1|A1|B2|A1|A1|B2|A1|A2|B2|B1|A1 -248.7572 299.5940 361.7881 374.3514 387.5005 419.7309 440.8925 507.4780 594.3940 692.5966 732.0784 785.2552 818.3970 832.1718 904.6273 914.7934 920.3565 922.4871 941.3398 946.2083 966.1386 1034.9496 1054.5298 1072.8868 1145.3132 1164.6082 1209.3375 1250.0786 1271.1246 1276.8747 1288.3388 1312.0221 1355.9946 1356.6197 1440.9150 1559.4892 1570.8051 1722.8596 1756.7879 3164.3665 3164.9470 3182.4430 3185.3599 3234.5649 3236.3139 3237.4735 3258.5390 3260.9459 2.1886 3.6066 3.9284 2.9342 1.7186 3.1839 2.9857 5.9851 6.3482 1.2414 1.5585 2.1278 4.8900 2.5809 3.6007 2.0515 2.3351 1.5806 2.7469 2.2761 2.8631 2.5018 1.5537 1.5861 1.0141 1.1769 1.2954 1.1520 1.3692 1.3311 1.3488 1.2393 1.4638 1.3241 1.4968 2.6901 3.9875 6.1466 6.9977 1.0881 1.0885 1.0912 1.0930 1.0950 1.0853 1.0866 1.1071 1.1086 0.0798 0.1907 0.3030 0.2423 0.1520 0.3305 0.3420 0.9081 1.3214 0.3509 0.4921 0.7730 1.9297 1.0531 1.7361 1.0115 1.1654 0.7925 1.4341 1.2006 1.5746 1.5788 1.0180 1.0757 0.7837 0.9405 1.1162 1.0607 1.3035 1.2787 1.3190 1.2569 1.5858 1.4357 1.8310 3.8546 5.7969 10.7494 12.7246 6.4195 6.4243 6.5115 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