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 31 171 (5D, 7F) def2SVP 15 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] C2V[C2(CH),SGV(C4H4),X(C4H4)] RO3LYP def2SVP FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq O3LYP/def2SVP 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/bench/O3LYP/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq O3LYP/def2SV 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=43,7=101,11=2,25=1,30=1,71=2,74=-24,140=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=43,7=101,11=2,25=1,30=1,71=1,74=-24/1,2,3 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 61 31 34 54 A1 A2 B1 B2 57 30 33 51 A1 A2 B1 B2 288 180 422.5578090476 8 4.00e+00 60 F Berny optimization. saddle point Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00753 0.00708 0.00730 0.01201 0.01292 0.01427 0.01906 0.02299 0.02401 0.02512 0.02881 0.04171 0.04453 0.04534 0.05233 0.06632 0.08041 0.08107 0.09279 0.09837 0.09850 0.09894 0.10058 0.11935 0.12611 0.12745 0.14755 0.14887 0.17993 0.20997 0.22566 0.23241 0.27182 0.28364 0.35201 0.37038 0.37132 0.37549 0.37764 0.38415 0.38648 0.38927 0.38982 0.38988 0.42547 0.46277 0.56195 0.67161 D34 D30 D12 D16 D33 1 0.26744 0.26744 0.26744 0.26744 0.23038 D29 D11 D15 D45 D46 1 2 0.00001244 0.00000000 0.00000000 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 2.92350 2.50164 2.06433 2.79512 2.07024 2.92350 2.92350 2.79512 2.07024 2.92350 2.06433 2.07420 2.63338 2.07420 2.63338 2.06433 2.50164 2.06433 2.06481 2.05400 2.04922 2.17982 1.90025 1.93831 1.86084 1.92424 1.90025 1.93831 1.90025 1.93831 1.86084 1.92424 1.90025 1.93831 2.05400 2.17982 2.04922 2.05735 2.18057 2.04527 2.05735 2.18057 2.04527 2.04922 2.05400 2.17982 2.05400 2.04922 2.17982 2.13759 2.07280 2.07280 1.25795 -2.90335 -0.78957 -1.90144 0.22045 2.33423 -0.00000 3.12234 -3.12234 -0.00000 2.13044 -1.01116 0.00000 3.14159 -2.13044 1.01116 0.78957 -2.33423 -1.25795 1.90144 2.90335 -0.22045 -1.25795 1.90144 2.90335 -0.22045 0.78957 -2.33423 -2.13044 1.01116 -0.00000 3.14159 2.13044 -1.01116 2.33423 -0.78957 -1.90144 1.25795 0.22045 -2.90335 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.12234 -3.12234 0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 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 -0.00001 0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -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 -0.00001 -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 0.00001 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 2.92350 2.50169 2.06436 2.79512 2.07025 2.92350 2.92350 2.79512 2.07025 2.92350 2.06436 2.07422 2.63341 2.07422 2.63341 2.06436 2.50169 2.06436 2.06483 2.05400 2.04923 2.17981 1.90025 1.93831 1.86084 1.92424 1.90025 1.93831 1.90025 1.93831 1.86084 1.92424 1.90025 1.93831 2.05400 2.17981 2.04923 2.05735 2.18056 2.04527 2.05735 2.18056 2.04527 2.04923 2.05400 2.17981 2.05400 2.04923 2.17981 2.13759 2.07280 2.07280 1.25795 -2.90335 -0.78957 -1.90143 0.22045 2.33424 0.00000 3.12234 -3.12234 0.00000 2.13043 -1.01116 0.00000 3.14159 -2.13043 1.01116 0.78957 -2.33424 -1.25795 1.90143 2.90335 -0.22045 -1.25795 1.90143 2.90335 -0.22045 0.78957 -2.33424 -2.13043 1.01116 0.00000 3.14159 2.13043 -1.01116 2.33424 -0.78957 -1.90143 1.25795 0.22045 -2.90335 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12234 -3.12234 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.000038 0.000012 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.401222e-09 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 1.5471 1.3238 1.0924 1.4791 1.0955 1.5471 1.5471 1.4791 1.0955 1.5471 1.0924 1.0976 1.3935 1.0976 1.3935 1.0924 1.3238 1.0924 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 117.6853 117.4116 124.8944 108.8765 111.057 106.618 110.2507 108.8765 111.057 108.8765 111.057 106.618 110.2507 108.8765 111.057 117.6853 124.8944 117.4116 117.8775 124.9372 117.1853 117.8775 124.9372 117.1853 117.4116 117.6853 124.8944 117.6853 117.4116 124.8944 122.4751 118.7624 118.7624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0751 -166.3497 -45.239 -108.9443 12.6309 133.7416 0.0 178.8967 -178.8967 0.0 122.065 -57.935 0.0 180.0 -122.065 57.935 45.239 -133.7416 -72.0751 108.9443 166.3497 -12.6309 -72.0751 108.9443 166.3497 -12.6309 45.239 -133.7416 -122.065 57.935 0.0 180.0 122.065 -57.935 133.7416 -45.239 -108.9443 72.0751 12.6309 -166.3497 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8967 -178.8967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.32167 -10.32165 -10.28060 -10.28049 -10.27215 -10.25010 -10.25009 -10.24923 -10.24920 -1.04582 -0.95457 -0.95130 -0.90024 -0.81883 -0.81652 -0.73019 -0.70777 -0.68773 -0.66791 -0.64293 -0.61385 -0.61273 -0.59699 -0.57313 -0.56372 -0.51937 -0.51551 -0.50892 -0.49455 -0.43659 -0.41045 -0.32826 -0.19418 -0.17418 -0.14394 -0.12849 -0.08889 -0.08388 -0.05621 -0.04165 -0.03442 -0.02130 -0.02066 0.00348 0.00946 0.02596 0.04566 0.05365 0.09305 0.10617 0.11915 0.18286 0.19518 0.21325 0.22286 0.22298 0.23744 0.24338 0.24499 0.27123 0.32347 0.34371 0.34725 0.35447 0.35778 0.39441 0.40073 0.40146 0.41478 0.42420 0.42801 0.44740 0.45635 0.46307 0.46647 0.47468 0.49875 0.50072 0.51183 0.51855 0.52664 0.53628 0.54023 0.56371 0.57308 0.58253 0.58772 0.60932 0.66308 0.67772 0.67804 0.68117 0.77374 0.83674 0.85673 0.94532 1.01886 1.04829 1.06288 1.07412 1.07418 1.09406 1.16412 1.26121 1.34522 1.35028 1.37244 1.38715 1.40312 1.41212 1.45114 1.46709 1.49401 1.50737 1.51164 1.51623 1.53460 1.55695 1.57909 1.59407 1.59787 1.60280 1.62140 1.65854 1.65961 1.72434 1.72812 1.74802 1.75085 1.77015 1.79572 1.79657 1.82247 1.82638 1.83610 1.85859 1.86850 1.87693 1.88508 1.90313 1.95868 1.95931 2.02380 2.06993 2.11722 2.13510 2.15782 2.15909 2.22392 2.26176 2.30730 2.31274 2.32211 2.34552 2.43059 2.50409 2.53400 2.56019 2.57205 2.58308 2.58450 2.62286 2.63673 2.72198 2.74777 2.78187 2.81944 2.85646 3.06393 3.16463 3.23419 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 0.040805 -0.036353 -0.036353 0.040805 0.064812 0.064812 0.136461 0.082854 0.136461 0.082854 0.051905 0.051905 0.040805 0.064812 0.040805 0.064812 0.046586 0.061212 1.00000 0.0000 0.0000 1.8262 1.8262 -44.7384 -34.2112 -40.3222 -0.0000 0.0000 -0.0000 -4.9812 5.5461 -0.5649 -0.0000 0.0000 -0.0000 0.0000 -0.0000 23.2525 -0.0000 0.0000 -13.4443 -0.0000 0.0000 3.6132 -0.0000 -269.0551 -330.9707 -365.6132 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -99.4425 -105.6938 -106.2386 -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:1.2405,.6619,-.8913;0,1.3807,-.3101;0,-1.3807,-.3101;1.2405,-.6619,-.8913;2.0444,1.2868,-1.287;2.0444,-1.2868,-1.287;0,1.2216,1.1604;0,2.131,1.775;0,-1.2216,1.1604;0,-2.131,1.775;0,-2.4433,-.5766;0,2.4433,-.5766;-1.2405,-.6619,-.8913;-2.0444,-1.2868,-1.287;-1.2405,.6619,-.8913;-2.0444,1.2868,-1.287;0,0,1.8309;0,0,2.9236; 0.000000 1.547052 0.000000 2.459455 2.761381 0.000000 1.323812 2.459455 1.547052 0.000000 1.092398 2.267770 3.499947 2.144848 0.000000 2.144848 3.499947 2.267770 1.092398 2.573658 0.000000 2.462070 1.479115 2.989040 3.048953 3.189635 4.057303 0.000000 3.287336 2.216033 4.084095 4.055696 3.777342 5.023670 1.097621 0.000000 3.048953 2.989040 1.479115 2.462070 4.057303 3.189635 2.443190 3.408470 0.000000 4.055696 4.084095 2.216033 3.287336 5.023670 3.777342 3.408470 4.262008 1.097621 0.000000 3.358635 3.833282 1.095524 2.193498 4.312588 2.453950 4.055698 5.143384 2.123603 2.372235 0.000000 2.193498 1.095524 3.833282 3.358635 2.453950 4.312588 2.123603 2.372235 4.055698 5.143384 4.886640 0.000000 2.812148 2.459455 1.547052 2.481068 3.839933 3.367201 3.048953 4.055696 2.462070 3.287336 2.193498 3.358635 0.000000 3.839933 3.499947 2.267770 3.367201 4.831398 4.088850 4.057303 5.023670 3.189635 3.777342 2.453950 4.312588 1.092398 0.000000 2.481068 1.547052 2.459455 2.812148 3.367201 3.839933 2.462070 3.287336 3.048953 4.055696 3.358635 2.193498 1.323812 2.144848 0.000000 3.367201 2.267770 3.499947 3.839933 4.088850 4.831398 3.189635 3.777342 4.057303 5.023670 4.312588 2.453950 2.144848 2.573658 1.092398 0.000000 3.063951 2.547642 2.547642 3.063951 3.944264 3.944264 1.393525 2.131738 1.393525 2.131738 3.430148 3.430148 3.063951 3.944264 3.063951 3.944264 0.000000 4.065792 3.516141 3.516141 4.065792 4.854355 4.854355 2.145022 2.420827 2.145022 2.420827 4.268599 4.268599 4.065792 4.854355 4.065792 4.854355 1.092651 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:1.2405,.6619,-.8908;0,1.3807,-.3096;0,-1.3807,-.3096;1.2405,-.6619,-.8908;2.0444,1.2868,-1.2865;2.0444,-1.2868,-1.2865;0,1.2216,1.1609;0,2.131,1.7755;0,-1.2216,1.1609;0,-2.131,1.7755;0,-2.4433,-.5761;0,2.4433,-.5761;-1.2405,-.6619,-.8908;-2.0444,-1.2868,-1.2865;-1.2405,.6619,-.8908;-2.0444,1.2868,-1.2865;0,0,1.8314;0,0,2.9241; 2.2849622 2.2360151 1.9016511 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 2119 and IRadAn= 5 diagonalized for initial guess. : IExCor= 2119 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A2)|(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=160452875. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 1.61D-14 3.70D-09 XBig12= 1.68D-01 2.15D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.61D-14 3.70D-09 XBig12= 5.30D-02 1.03D-01. 24 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 3.64D-03 1.07D-02. 24 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 6.14D-05 1.33D-03. 24 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 4.28D-07 9.56D-05. 24 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 1.36D-09 4.60D-06. 13 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 1.58D-12 1.98D-07. 1 vectors produced by pass 7 Test12= 1.61D-14 3.70D-09 XBig12= 1.55D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 158 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 -0.004193619 0.011524035 0.001600647 -0.000000000 -0.002866802 0.000323514 -0.000000000 0.002866802 0.000323514 -0.004193619 -0.011524035 0.001600647 0.006133889 0.005180925 -0.002961172 0.006133889 -0.005180925 -0.002961172 0.000000000 0.005511631 -0.005786142 0.000000000 0.006491131 0.004317906 -0.000000000 -0.005511631 -0.005786142 -0.000000000 -0.006491131 0.004317906 0.000000000 -0.006628894 -0.001396877 0.000000000 0.006628894 -0.001396877 0.004193619 -0.011524035 0.001600647 -0.006133889 -0.005180925 -0.002961172 0.004193619 0.011524035 0.001600647 -0.006133889 0.005180925 -0.002961172 0.000000000 -0.000000000 0.002662196 -0.000000000 -0.000000000 0.007863102 0.011524035 0.004965381 7 -347.647538889 PT827.200S Fri Mar 1 01:37:15 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 0.105617 0.015551 0.015551 0.105617 0.219315 0.219315 0.105617 0.105617 0.107798 1.00000 -10.32435 -10.32433 -10.28258 -10.28246 -10.27560 -10.25294 -10.25292 -10.25217 -10.25214 -1.04059 -0.94958 -0.94877 -0.89532 -0.81595 -0.81296 -0.72789 -0.70302 -0.68487 -0.66535 -0.63864 -0.61209 -0.60902 -0.59299 -0.57084 -0.56164 -0.51922 -0.51333 -0.50770 -0.49133 -0.43429 -0.40743 -0.32873 -0.19652 -0.17695 -0.14667 -0.13027 -0.09057 -0.08556 -0.05760 -0.04267 -0.03640 -0.02395 -0.02342 -0.00030 0.00762 0.02401 0.04474 0.05034 0.09019 0.10193 0.11433 0.18228 0.18966 0.20972 0.22049 0.22420 0.23783 0.23925 0.24452 0.27358 0.32076 0.34096 0.34551 0.34898 0.35561 0.39089 0.39514 0.40304 0.40918 0.41851 0.42805 0.44622 0.45145 0.46210 0.46277 0.47320 0.49313 0.49479 0.50805 0.51850 0.52074 0.53084 0.53729 0.56284 0.57026 0.58056 0.58887 0.60576 0.65399 0.66733 0.67193 0.67300 0.77035 0.83368 0.85113 0.94238 1.01875 1.04605 1.06114 1.06712 1.07136 1.08951 1.16048 1.25337 1.33887 1.34831 1.36895 1.37900 1.39812 1.40946 1.44535 1.46173 1.48818 1.50076 1.50363 1.50707 1.52955 1.54537 1.57168 1.58603 1.59048 1.59340 1.61109 1.65277 1.65295 1.71797 1.71807 1.73631 1.74304 1.76000 1.78670 1.79197 1.81237 1.81777 1.82809 1.85494 1.86005 1.87034 1.87282 1.89331 1.93946 1.94261 2.00883 2.05476 2.10372 2.11743 2.14069 2.14362 2.20786 2.24419 2.29302 2.29694 2.30547 2.32703 2.41511 2.48401 2.51530 2.54083 2.54710 2.56071 2.56657 2.60422 2.61193 2.69703 2.72524 2.76030 2.79471 2.83031 3.03064 3.12877 3.19795 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 0.033561 -0.048860 -0.048860 0.033561 0.073203 0.073203 0.134025 0.090505 0.134025 0.090505 0.058857 0.058857 0.033561 0.073203 0.033561 0.073203 0.034340 0.069550 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 104.777 0.000 214.259 0.000 0.000 131.914 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 1.8584 1.8584 -44.8399 -33.9601 -40.3492 0.0000 0.0000 0.0000 -5.1235 5.7563 -0.6328 0.0000 0.0000 0.0000 0.0000 0.0000 23.9758 -0.0000 0.0000 -13.8334 0.0000 -0.0000 3.7918 -0.0000 -270.9729 -335.5848 -369.2610 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -100.5151 -106.7523 -107.1566 -0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(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 -347.6475389 4.913E-9 8.196E-6 -3.8091859,4.2796896,-0.4705037,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.7311525 -0.000006920 0.000025236 0.000003285 0.000000000 -0.000003996 0.000000569 -0.000000000 0.000003996 0.000000569 -0.000006920 -0.000025236 0.000003285 0.000006087 0.000004952 -0.000002963 0.000006087 -0.000004952 -0.000002963 0.000000000 0.000007757 -0.000010225 0.000000000 0.000005197 0.000003286 0.000000000 -0.000007757 -0.000010225 0.000000000 -0.000005197 0.000003286 -0.000000000 -0.000004102 -0.000000956 -0.000000000 0.000004102 -0.000000956 0.000006920 -0.000025236 0.000003285 -0.000006087 -0.000004952 -0.000002963 0.000006920 0.000025236 0.000003285 -0.000006087 0.000004952 -0.000002963 -0.000000000 0.000000000 0.000007519 0.000000000 -0.000000000 0.000005844 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:1.2405,.6619,-.8913;0,1.3807,-.3101;0,-1.3807,-.3101;1.2405,-.6619,-.8913;2.0444,1.2868,-1.287;2.0444,-1.2868,-1.287;0,1.2216,1.1604;0,2.131,1.775;0,-1.2216,1.1604;0,-2.131,1.775;0,-2.4433,-.5766;0,2.4433,-.5766;-1.2405,-.6619,-.8913;-2.0444,-1.2868,-1.287;-1.2405,.6619,-.8913;-2.0444,1.2868,-1.287;0,0,1.8309;0,0,2.9236; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RO3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RO3LYP/def2SVP 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:1.2405,.6619,-.8913;0,1.3807,-.3101;0,-1.3807,-.3101;1.2405,-.6619,-.8913;2.0444,1.2868,-1.287;2.0444,-1.2868,-1.287;0,1.2216,1.1604;0,2.131,1.775;0,-1.2216,1.1604;0,-2.131,1.775;0,-2.4433,-.5766;0,2.4433,-.5766;-1.2405,-.6619,-.8913;-2.0444,-1.2868,-1.287;-1.2405,.6619,-.8913;-2.0444,1.2868,-1.287;0,0,1.8309;0,0,2.9236; 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 1.5471 1.3238 1.0924 1.4791 1.0955 1.5471 1.5471 1.4791 1.0955 1.5471 1.0924 1.0976 1.3935 1.0976 1.3935 1.0924 1.3238 1.0924 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.6853 117.4116 124.8944 108.8765 111.057 106.618 110.2507 108.8765 111.057 108.8765 111.057 106.618 110.2507 108.8765 111.057 117.6853 124.8944 117.4116 117.8775 124.9372 117.1853 117.8775 124.9372 117.1853 117.4116 117.6853 124.8944 117.6853 117.4116 124.8944 122.4751 118.7624 118.7624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.0751 -166.3497 -45.239 -108.9443 12.6309 133.7416 0.0 178.8967 -178.8967 0.0 122.065 -57.935 0.0 180.0 -122.065 57.935 45.239 -133.7416 -72.0751 108.9443 166.3497 -12.6309 -72.0751 108.9443 166.3497 -12.6309 45.239 -133.7416 -122.065 57.935 0.0 180.0 122.065 -57.935 133.7416 -45.239 -108.9443 72.0751 12.6309 -166.3497 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8967 -178.8967 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. -0.00783 0.00668 0.00703 0.01174 0.01219 0.01387 0.01851 0.02237 0.02352 0.02475 0.02838 0.04067 0.04399 0.04488 0.05185 0.06535 0.07900 0.07973 0.09140 0.09728 0.09733 0.09772 0.09943 0.11716 0.12429 0.12570 0.14537 0.14635 0.17708 0.20508 0.22024 0.22658 0.26524 0.27454 0.34040 0.35089 0.35166 0.35497 0.35499 0.36282 0.36398 0.36437 0.36463 0.36471 0.39319 0.43510 0.51957 0.64385 D34 D12 D30 D16 D11 1 0.26744 0.26744 0.26744 0.26744 0.23012 D33 D15 D29 D46 D45 Angle between quadratic step and forces= 22.12 degrees. 1 2 0.00001195 0.00000000 0.00000000 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 2.92350 2.50164 2.06433 2.79512 2.07024 2.92350 2.92350 2.79512 2.07024 2.92350 2.06433 2.07420 2.63338 2.07420 2.63338 2.06433 2.50164 2.06433 2.06481 2.05400 2.04922 2.17982 1.90025 1.93831 1.86084 1.92424 1.90025 1.93831 1.90025 1.93831 1.86084 1.92424 1.90025 1.93831 2.05400 2.17982 2.04922 2.05735 2.18057 2.04527 2.05735 2.18057 2.04527 2.04922 2.05400 2.17982 2.05400 2.04922 2.17982 2.13759 2.07280 2.07280 1.25795 -2.90335 -0.78957 -1.90144 0.22045 2.33423 0.00000 3.12234 -3.12234 -0.00000 2.13044 -1.01116 0.00000 3.14159 -2.13044 1.01116 0.78957 -2.33423 -1.25795 1.90144 2.90335 -0.22045 -1.25795 1.90144 2.90335 -0.22045 0.78957 -2.33423 -2.13044 1.01116 -0.00000 3.14159 2.13044 -1.01116 2.33423 -0.78957 -1.90144 1.25795 0.22045 -2.90335 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.12234 -3.12234 0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 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 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -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 -0.00001 -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 0.00001 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 -0.00001 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -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 -0.00001 -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 0.00001 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 2.92350 2.50169 2.06435 2.79512 2.07025 2.92350 2.92350 2.79512 2.07025 2.92350 2.06435 2.07422 2.63341 2.07422 2.63341 2.06435 2.50169 2.06435 2.06483 2.05400 2.04923 2.17981 1.90025 1.93831 1.86084 1.92424 1.90025 1.93831 1.90025 1.93831 1.86084 1.92424 1.90025 1.93831 2.05400 2.17981 2.04923 2.05735 2.18056 2.04527 2.05735 2.18056 2.04527 2.04923 2.05400 2.17981 2.05400 2.04923 2.17981 2.13759 2.07280 2.07280 1.25795 -2.90335 -0.78957 -1.90143 0.22045 2.33424 0.00000 3.12234 -3.12234 0.00000 2.13043 -1.01116 0.00000 3.14159 -2.13043 1.01116 0.78957 -2.33424 -1.25795 1.90143 2.90335 -0.22045 -1.25795 1.90143 2.90335 -0.22045 0.78957 -2.33424 -2.13043 1.01116 0.00000 3.14159 2.13043 -1.01116 2.33424 -0.78957 -1.90143 1.25795 0.22045 -2.90335 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 3.12234 -3.12234 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.000036 0.000012 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.413736e-09 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 1.5471 1.3238 1.0924 1.4791 1.0955 1.5471 1.5471 1.4791 1.0955 1.5471 1.0924 1.0976 1.3935 1.0976 1.3935 1.0924 1.3238 1.0924 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 117.6853 117.4116 124.8944 108.8765 111.057 106.618 110.2507 108.8765 111.057 108.8765 111.057 106.618 110.2507 108.8765 111.057 117.6853 124.8944 117.4116 117.8775 124.9372 117.1853 117.8775 124.9372 117.1853 117.4116 117.6853 124.8944 117.6853 117.4116 124.8944 122.4751 118.7624 118.7624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0751 -166.3497 -45.239 -108.9443 12.6309 133.7416 0.0 178.8967 -178.8967 0.0 122.065 -57.935 0.0 180.0 -122.065 57.935 45.239 -133.7416 -72.0751 108.9443 166.3497 -12.6309 -72.0751 108.9443 166.3497 -12.6309 45.239 -133.7416 -122.065 57.935 0.0 180.0 122.065 -57.935 133.7416 -45.239 -108.9443 72.0751 12.6309 -166.3497 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8967 -178.8967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 61 31 34 54 A1 A2 B1 B2 57 30 33 51 A1 A2 B1 B2 171 288 180 31 31 419.9244705638 18 18 8 4.00e+00 60 F 0.000000 1.547052 0.000000 2.459455 2.761381 0.000000 1.323812 2.459455 1.547052 0.000000 1.092398 2.267770 3.499947 2.144848 0.000000 2.144848 3.499947 2.267770 1.092398 2.573658 0.000000 2.462070 1.479115 2.989040 3.048953 3.189635 4.057303 0.000000 3.287336 2.216033 4.084095 4.055696 3.777342 5.023670 1.097621 0.000000 3.048953 2.989040 1.479115 2.462070 4.057303 3.189635 2.443190 3.408470 0.000000 4.055696 4.084095 2.216033 3.287336 5.023670 3.777342 3.408470 4.262008 1.097621 0.000000 3.358635 3.833282 1.095524 2.193498 4.312588 2.453950 4.055698 5.143384 2.123603 2.372235 0.000000 2.193498 1.095524 3.833282 3.358635 2.453950 4.312588 2.123603 2.372235 4.055698 5.143384 4.886640 0.000000 2.812148 2.459455 1.547052 2.481068 3.839933 3.367201 3.048953 4.055696 2.462070 3.287336 2.193498 3.358635 0.000000 3.839933 3.499947 2.267770 3.367201 4.831398 4.088850 4.057303 5.023670 3.189635 3.777342 2.453950 4.312588 1.092398 0.000000 2.481068 1.547052 2.459455 2.812148 3.367201 3.839933 2.462070 3.287336 3.048953 4.055696 3.358635 2.193498 1.323812 2.144848 0.000000 3.367201 2.267770 3.499947 3.839933 4.088850 4.831398 3.189635 3.777342 4.057303 5.023670 4.312588 2.453950 2.144848 2.573658 1.092398 0.000000 3.063951 2.547642 2.547642 3.063951 3.944264 3.944264 1.393525 2.131738 1.393525 2.131738 3.430148 3.430148 3.063951 3.944264 3.063951 3.944264 0.000000 4.065792 3.516141 3.516141 4.065792 4.854355 4.854355 2.145022 2.420827 2.145022 2.420827 4.268599 4.268599 4.065792 4.854355 4.065792 4.854355 1.092651 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:1.2405,.6619,-.8908;0,1.3807,-.3096;0,-1.3807,-.3096;1.2405,-.6619,-.8908;2.0444,1.2868,-1.2865;2.0444,-1.2868,-1.2865;0,1.2216,1.1609;0,2.131,1.7755;0,-1.2216,1.1609;0,-2.131,1.7755;0,-2.4433,-.5761;0,2.4433,-.5761;-1.2405,-.6619,-.8908;-2.0444,-1.2868,-1.2865;-1.2405,.6619,-.8908;-2.0444,1.2868,-1.2865;0,0,1.8314;0,0,2.9241; 2.2849622 2.2360151 1.9016511 (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(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)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) 1 -347.647538889 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=160452875. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.61D-14 3.70D-09 XBig12= 2.07D+02 1.01D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.61D-14 3.70D-09 XBig12= 1.30D+02 3.06D+00. 27 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 4.53D+00 3.33D-01. 27 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 3.80D-02 3.27D-02. 27 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 1.81D-04 2.05D-03. 26 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 2.45D-07 6.96D-05. 12 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 3.41D-10 2.83D-06. 3 vectors produced by pass 7 Test12= 1.61D-14 3.70D-09 XBig12= 2.75D-13 6.93D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 27 vectors. Isotropic polarizability for W= 0.000000 81.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT543.200S Fri Mar 1 01:37:27 2024 -10.32435 -10.32433 -10.28258 -10.28246 -10.27560 -10.25294 -10.25292 -10.25217 -10.25214 -1.04059 -0.94958 -0.94877 -0.89532 -0.81595 -0.81296 -0.72789 -0.70302 -0.68487 -0.66535 -0.63864 -0.61209 -0.60902 -0.59299 -0.57084 -0.56164 -0.51922 -0.51333 -0.50770 -0.49133 -0.43429 -0.40743 -0.32873 -0.19652 -0.17695 -0.14667 -0.13027 -0.09057 -0.08556 -0.05760 -0.04267 -0.03640 -0.02395 -0.02342 -0.00030 0.00762 0.02401 0.04474 0.05034 0.09019 0.10193 0.11433 0.18228 0.18966 0.20972 0.22049 0.22420 0.23783 0.23925 0.24452 0.27358 0.32076 0.34096 0.34551 0.34898 0.35561 0.39089 0.39514 0.40304 0.40918 0.41851 0.42805 0.44622 0.45145 0.46210 0.46277 0.47320 0.49313 0.49479 0.50805 0.51850 0.52074 0.53084 0.53729 0.56284 0.57026 0.58056 0.58887 0.60576 0.65399 0.66733 0.67193 0.67300 0.77035 0.83368 0.85113 0.94238 1.01875 1.04605 1.06114 1.06712 1.07136 1.08951 1.16048 1.25337 1.33887 1.34831 1.36895 1.37900 1.39812 1.40946 1.44535 1.46173 1.48818 1.50076 1.50363 1.50707 1.52955 1.54537 1.57168 1.58603 1.59048 1.59340 1.61109 1.65277 1.65295 1.71797 1.71807 1.73631 1.74304 1.76000 1.78670 1.79197 1.81237 1.81777 1.82809 1.85494 1.86005 1.87034 1.87282 1.89331 1.93946 1.94261 2.00883 2.05476 2.10372 2.11743 2.14069 2.14362 2.20786 2.24419 2.29302 2.29694 2.30547 2.32703 2.41511 2.48401 2.51530 2.54083 2.54710 2.56071 2.56657 2.60422 2.61193 2.69703 2.72524 2.76030 2.79471 2.83031 3.03064 3.12877 3.19795 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 0.033561 -0.048860 -0.048860 0.033561 0.073203 0.073203 0.134024 0.090505 0.134024 0.090505 0.058857 0.058857 0.033561 0.073203 0.033561 0.073203 0.034340 0.069550 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 0.106764 0.009997 0.009997 0.106764 0.224529 0.224529 0.106764 0.106764 0.103890 1.00000 66.697 0.000 97.594 0.000 0.000 80.003 106.313 0.000 221.539 0.000 0.000 134.078 -271.8459 -7.0089 -1.9448 0.0008 0.0009 0.0010 8.0096 301.1715 346.0266 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|B2|B1|A2|A1|A2|B1|A1|B1|A1|B2|A1|B1|B2|A2|B2|A2|A1|B2|A2|B1|B1|A1|A1|B2|A2|B2|B1|A2|B2|A1|B2|A1|B2|B1|A1|B2|A1|A1|B2|A2|B2|A1|B1|A1 -271.8459 301.1715 346.0265 373.2729 398.9354 400.2384 416.2971 510.9838 589.7748 682.9728 719.9885 770.3632 804.9373 818.9574 896.2496 896.9391 907.5599 909.8803 928.8268 931.5620 957.2527 1025.5011 1049.7579 1052.5954 1120.1625 1132.7658 1187.8958 1225.8598 1242.1392 1242.5153 1256.6981 1282.2599 1330.5728 1332.9599 1408.1352 1533.2785 1566.2448 1686.5579 1722.0311 3153.1348 3153.9668 3174.4275 3177.5898 3210.0148 3211.6101 3213.5372 3230.6103 3233.4274 2.1959 3.5407 2.2520 2.9114 6.1663 1.7369 3.0517 6.0696 6.6132 1.2365 1.5276 2.1867 4.9448 2.5536 3.7248 2.0064 3.7919 2.4123 1.9887 1.5867 2.7580 2.3438 1.5684 1.5517 1.0190 1.1509 1.2834 1.1631 1.3142 1.3019 1.3406 1.2314 1.3255 1.4928 1.5356 2.8851 4.5734 6.2055 7.0246 1.0893 1.0899 1.0915 1.0933 1.0856 1.0870 1.0964 1.1071 1.1087 0.0956 0.1892 0.1589 0.2390 0.5782 0.1639 0.3116 0.9337 1.3553 0.3398 0.4666 0.7646 1.8877 1.0091 1.7628 0.9510 1.8402 1.1766 1.0108 0.8113 1.4890 1.4523 1.0184 1.0129 0.7533 0.8701 1.0670 1.0298 1.1947 1.1842 1.2474 1.1929 1.3826 1.5627 1.7939 3.9963 6.6101 10.3999 12.2731 6.3808 6.3881 6.4802 6.5043 6.5907 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