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)] RN12SX 6-31G(d) FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq N12SX/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/N12SX/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq N12SX/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=-69,140=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=-69/1,2,3 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) -0.00705 0.00680 0.00837 0.01214 0.01321 0.01429 0.01882 0.02269 0.02377 0.02513 0.02950 0.04354 0.04531 0.04629 0.05377 0.06705 0.08127 0.08214 0.09362 0.10203 0.10316 0.10385 0.10496 0.12269 0.13055 0.13303 0.15254 0.15395 0.18292 0.21171 0.22862 0.23441 0.27369 0.28154 0.34814 0.36236 0.36367 0.36745 0.36753 0.37579 0.37890 0.37929 0.37957 0.37972 0.41365 0.45994 0.55684 0.68058 D12 D34 D16 D30 D11 1 0.26767 0.26767 0.26767 0.26767 0.23409 D33 D15 D29 D41 D42 1 2 0.00003540 0.00000000 0.00000001 0.00000001 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 2.91061 2.48606 2.04150 2.78580 2.05125 2.91061 2.91061 2.78580 2.05125 2.91061 2.04150 2.05083 2.61747 2.05083 2.61747 2.04150 2.48606 2.04150 2.04265 2.05445 2.04739 2.18117 1.89733 1.93876 1.86323 1.92663 1.89733 1.93876 1.89733 1.93876 1.86323 1.92663 1.89733 1.93876 2.05445 2.18117 2.04739 2.05418 2.18318 2.04583 2.05418 2.18318 2.04583 2.04739 2.05445 2.18117 2.05445 2.04739 2.18117 2.13516 2.07401 2.07401 1.25790 -2.90207 -0.78597 -1.90240 0.22082 2.33692 -0.00000 3.12131 -3.12131 -0.00000 2.13060 -1.01099 0.00000 3.14159 -2.13060 1.01099 0.78597 -2.33692 -1.25790 1.90240 2.90207 -0.22082 -1.25790 1.90240 2.90207 -0.22082 0.78597 -2.33692 -2.13060 1.01099 -0.00000 3.14159 2.13060 -1.01099 2.33692 -0.78597 -1.90240 1.25790 0.22082 -2.90207 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12131 -3.12131 0.00000 0.00001 0.00012 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00006 0.00000 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 -0.00005 0.00014 -0.00000 0.00001 -0.00000 -0.00005 -0.00005 0.00001 -0.00000 -0.00005 -0.00000 -0.00003 0.00010 -0.00003 0.00010 -0.00000 0.00014 -0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00004 0.00004 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00006 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 0.00004 0.00004 0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00006 0.00004 0.00000 -0.00001 0.00001 0.00006 0.00006 -0.00001 0.00001 0.00006 0.00000 0.00004 -0.00000 0.00004 -0.00000 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00018 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00010 0.00001 0.00010 0.00000 0.00018 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 2.91062 2.48625 2.04150 2.78581 2.05126 2.91062 2.91062 2.78581 2.05126 2.91062 2.04150 2.05084 2.61758 2.05084 2.61758 2.04150 2.48625 2.04150 2.04265 2.05445 2.04741 2.18116 1.89732 1.93875 1.86325 1.92663 1.89732 1.93875 1.89732 1.93875 1.86325 1.92663 1.89732 1.93875 2.05445 2.18116 2.04741 2.05419 2.18318 2.04582 2.05419 2.18318 2.04582 2.04741 2.05445 2.18116 2.05445 2.04741 2.18116 2.13516 2.07401 2.07401 1.25791 -2.90207 -0.78597 -1.90237 0.22083 2.33694 0.00000 3.12133 -3.12133 0.00000 2.13059 -1.01100 0.00000 3.14159 -2.13059 1.01100 0.78597 -2.33694 -1.25791 1.90237 2.90207 -0.22083 -1.25791 1.90237 2.90207 -0.22083 0.78597 -2.33694 -2.13059 1.01100 0.00000 3.14159 2.13059 -1.01100 2.33694 -0.78597 -1.90237 1.25791 0.22083 -2.90207 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12133 -3.12133 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000019 0.000093 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.870525e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 1.5402 1.3156 1.0803 1.4742 1.0855 1.5402 1.5402 1.4742 1.0855 1.5402 1.0803 1.0853 1.3851 1.0853 1.3851 1.0803 1.3156 1.0803 1.0809 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 117.7115 117.3068 124.9721 108.7087 111.0825 106.7555 110.3878 108.7087 111.0825 108.7087 111.0825 106.7555 110.3878 108.7087 111.0825 117.7115 124.9721 117.3068 117.6957 125.0872 117.2172 117.6957 125.0872 117.2172 117.3068 117.7115 124.9721 117.7115 117.3068 124.9721 122.3357 118.8322 118.8322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0722 -166.2765 -45.0329 -108.9994 12.6518 133.8954 0.0 178.8379 -178.8379 0.0 122.0744 -57.9256 0.0 180.0 -122.0744 57.9256 45.0329 -133.8954 -72.0722 108.9994 166.2765 -12.6518 -72.0722 108.9994 166.2765 -12.6518 45.0329 -133.8954 -122.0744 57.9256 0.0 180.0 122.0744 -57.9256 133.8954 -45.0329 -108.9994 72.0722 12.6518 -166.2765 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8379 -178.8379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.49476 -10.49476 -10.44772 -10.44771 -10.44203 -10.41831 -10.41830 -10.41717 -10.41717 -1.07495 -0.98187 -0.97857 -0.92537 -0.84165 -0.83891 -0.74754 -0.72508 -0.70438 -0.68261 -0.65727 -0.62701 -0.61867 -0.60838 -0.58448 -0.57354 -0.52693 -0.52377 -0.51217 -0.49316 -0.43661 -0.40806 -0.31787 -0.17924 -0.15681 -0.12470 -0.09711 -0.04409 -0.04284 -0.00960 -0.00736 0.01546 0.02425 0.02441 0.03997 0.05402 0.05706 0.08308 0.08631 0.13977 0.14125 0.17232 0.23731 0.23898 0.27402 0.31223 0.31338 0.33944 0.34944 0.35119 0.36437 0.40870 0.40898 0.42367 0.45114 0.45673 0.47436 0.47518 0.50461 0.51703 0.54402 0.54420 0.55637 0.55676 0.65595 0.65883 0.67304 0.67530 0.68768 0.69030 0.69437 0.69753 0.70893 0.72969 0.73592 0.77342 0.78840 0.80690 0.83303 0.92121 0.95523 0.95585 0.97792 1.00752 1.02649 1.12833 1.17252 1.21705 1.23453 1.26563 1.27205 1.28255 1.31248 1.42669 1.51617 1.51675 1.57304 1.58140 1.61798 1.61832 1.68449 1.69120 1.73411 1.75070 1.75193 1.79091 1.79989 1.80489 1.85932 1.92049 1.92983 1.99329 2.01851 2.04123 2.04739 2.10981 2.17721 2.21126 2.24546 2.25284 2.25398 2.28245 2.35606 2.38323 2.40296 2.44936 2.46720 2.46754 2.52129 2.63253 2.66859 2.73171 2.78220 2.86600 2.90569 3.92727 4.06667 4.06846 4.10779 4.18964 4.21920 4.28368 4.37735 4.57471 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 -0.102299 -0.357212 -0.357212 -0.102299 0.242950 0.242950 0.014421 0.262945 0.014421 0.262945 0.239411 0.239411 -0.102299 0.242950 -0.102299 0.242950 -0.127276 0.245542 1.00000 0.0000 0.0000 1.9465 1.9465 -43.8077 -32.7610 -39.3168 -0.0000 0.0000 -0.0000 -5.1792 5.8675 -0.6883 -0.0000 0.0000 -0.0000 0.0000 -0.0000 24.5723 -0.0000 -0.0000 -14.5173 -0.0000 0.0000 4.0611 0.0000 -260.3393 -320.1218 -355.6735 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -96.6464 -102.9977 -102.1500 -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:1.2362,.6578,-.886;0,1.374,-.3105;0,-1.374,-.3105;1.2362,-.6578,-.886;2.031,1.277,-1.2759;2.031,-1.277,-1.2759;0,1.2134,1.1549;0,2.1136,1.761;0,-1.2134,1.1549;0,-2.1136,1.761;0,-2.4266,-.5756;0,2.4266,-.5756;-1.2362,-.6578,-.886;-2.031,-1.277,-1.2759;-1.2362,.6578,-.886;-2.031,1.277,-1.2759;0,0,1.8228;0,0,2.9038; 0.000000 1.540228 0.000000 2.446944 2.748041 0.000000 1.315568 2.446944 1.540228 0.000000 1.080317 2.250791 3.476283 2.127684 0.000000 2.127684 3.476283 2.250791 1.080317 2.553995 0.000000 2.449922 1.474181 2.973580 3.032284 3.168168 4.029310 0.000000 3.264081 2.199576 4.056462 4.026848 3.747940 4.984327 1.085254 0.000000 3.032284 2.973580 1.474181 2.449922 4.029310 3.168168 2.426807 3.381802 0.000000 4.026848 4.056462 2.199576 3.264081 4.984327 3.747940 3.381802 4.227285 1.085254 0.000000 3.337391 3.809894 1.085477 2.180219 4.281606 2.436571 4.030432 5.106231 2.113384 2.357408 0.000000 2.180219 1.085477 3.809894 3.337391 2.436571 4.281606 2.113384 2.357408 4.030432 5.106231 4.853287 0.000000 2.800560 2.446944 1.540228 2.472331 3.816994 3.348057 3.032284 4.026848 2.449922 3.264081 2.180219 3.337391 0.000000 3.816994 3.476283 2.250791 3.348057 4.798131 4.061918 4.029310 4.984327 3.168168 3.747940 2.436571 4.281606 1.080317 0.000000 2.472331 1.540228 2.446944 2.800560 3.348057 3.816994 2.449922 3.264081 3.032284 4.026848 3.337391 2.180219 1.315568 2.127684 0.000000 3.348057 2.250791 3.476283 3.816994 4.061918 4.798131 3.168168 3.747940 4.029310 4.984327 4.281606 2.436571 2.127684 2.553995 1.080317 0.000000 3.049386 2.537555 2.537555 3.049386 3.918853 3.918853 1.385107 2.114548 1.385107 2.114548 3.411885 3.411885 3.049386 3.918853 3.049386 3.918853 0.000000 4.040212 3.495654 3.495654 4.040212 4.819202 4.819202 2.128603 2.402803 2.128603 2.402803 4.241974 4.241974 4.040212 4.819202 4.040212 4.819202 1.080924 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:1.2362,.6578,-.8856;0,1.374,-.3101;0,-1.374,-.3101;1.2362,-.6578,-.8856;2.031,1.277,-1.2755;2.031,-1.277,-1.2755;0,1.2134,1.1553;0,2.1136,1.7614;0,-1.2134,1.1553;0,-2.1136,1.7614;0,-2.4266,-.5752;0,2.4266,-.5752;-1.2362,-.6578,-.8856;-2.031,-1.277,-1.2755;-1.2362,.6578,-.8856;-2.031,1.277,-1.2755;0,0,1.8232;0,0,2.9042; 2.3093450 2.2578249 1.9236361 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 5547 and IRadAn= 5 diagonalized for initial guess. : IExCor= 5547 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(B1)|(A1)|(A2)|(B2)|(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)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(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=189591583. 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= 1.40D-01 1.92D-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= 4.98D-02 8.49D-02. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.18D-03 5.40D-03. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.39D-05 9.09D-04. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.28D-07 6.32D-05. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 6.06D-10 3.25D-06. 18 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 8.34D-13 9.91D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.62D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 163 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 -0.000783242 0.007517205 0.000319709 0.000000000 0.000307122 -0.001069339 0.000000000 -0.000307122 -0.001069339 -0.000783242 -0.007517205 0.000319709 -0.000255005 0.000311893 0.000169406 -0.000255005 -0.000311893 0.000169406 0.000000000 0.004697821 -0.001132725 0.000000000 -0.000669995 -0.000529235 0.000000000 -0.004697821 -0.001132725 0.000000000 0.000669995 -0.000529235 -0.000000000 0.000101069 0.000051673 -0.000000000 -0.000101069 0.000051673 0.000783242 -0.007517205 0.000319709 0.000255005 -0.000311893 0.000169406 0.000783242 0.007517205 0.000319709 0.000255005 0.000311893 0.000169406 -0.000000000 0.000000000 0.003823702 0.000000000 -0.000000000 -0.000420908 0.007517205 0.002337784 9 -347.862221983 PT831S Fri Mar 1 13:32:03 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 0.140651 -0.117802 -0.117802 0.140651 0.277367 0.277367 0.140651 0.140651 0.118266 1.00000 -10.49538 -10.49537 -10.44765 -10.44764 -10.44280 -10.41888 -10.41887 -10.41779 -10.41779 -1.07433 -0.98063 -0.97919 -0.92391 -0.84187 -0.83814 -0.74852 -0.72480 -0.70459 -0.68241 -0.65686 -0.62782 -0.61799 -0.60782 -0.58452 -0.57368 -0.52805 -0.52349 -0.51264 -0.49225 -0.43546 -0.40674 -0.31830 -0.18033 -0.15768 -0.12600 -0.09675 -0.04414 -0.04252 -0.00905 -0.00638 0.01508 0.02384 0.02398 0.04000 0.05453 0.05723 0.08217 0.08529 0.13914 0.14027 0.17112 0.23729 0.23787 0.27288 0.31284 0.31427 0.34026 0.35021 0.35054 0.36364 0.40664 0.40770 0.42264 0.45159 0.45798 0.47493 0.47513 0.50402 0.51474 0.54410 0.54424 0.55543 0.55598 0.65694 0.65961 0.67311 0.67557 0.68718 0.68976 0.69561 0.69728 0.71006 0.72802 0.73371 0.77339 0.78808 0.80699 0.83173 0.91828 0.95254 0.95470 0.97582 1.00558 1.02723 1.12442 1.17107 1.21588 1.23357 1.26798 1.27277 1.28177 1.31171 1.42655 1.51535 1.51869 1.57259 1.58429 1.61745 1.62002 1.68079 1.69112 1.73172 1.75052 1.75097 1.79039 1.80025 1.80673 1.85564 1.91641 1.92656 1.99105 2.01372 2.04097 2.04613 2.10887 2.17497 2.20913 2.23967 2.25147 2.25289 2.27801 2.35251 2.38054 2.40143 2.45052 2.46419 2.46749 2.51855 2.62791 2.66415 2.72791 2.78003 2.86468 2.89925 3.92457 4.06590 4.06644 4.10867 4.18966 4.22045 4.28418 4.37619 4.57279 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 -0.102974 -0.356333 -0.356333 -0.102974 0.243025 0.243025 0.015147 0.263175 0.015147 0.263175 0.239695 0.239695 -0.102974 0.243025 -0.102974 0.243025 -0.129021 0.245453 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 92.318 -0.000 198.236 -0.000 -0.000 116.044 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 1.9623 1.9623 -43.8639 -32.6522 -39.3888 -0.0000 0.0000 0.0000 -5.2289 5.9827 -0.7538 -0.0000 0.0000 0.0000 -0.0000 0.0000 24.6831 0.0000 0.0000 -14.4319 -0.0000 0.0000 4.0805 -0.0000 -260.1305 -321.3722 -355.5589 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -96.7571 -103.1260 -102.2714 0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(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)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(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)|(A2)|(A1)|(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 -347.862222 2.942E-9 3.506E-5 -3.8875671,4.4479992,-0.5604322,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.7720143 0.000004719 0.000121135 -0.000002390 -0.000000000 0.000007253 0.000003704 0.000000000 -0.000007253 0.000003704 0.000004719 -0.000121135 -0.000002390 0.000000587 0.000000668 0.000000053 0.000000587 -0.000000668 0.000000053 -0.000000000 0.000045208 -0.000024606 0.000000000 0.000003932 0.000002108 -0.000000000 -0.000045208 -0.000024606 0.000000000 -0.000003932 0.000002108 -0.000000000 -0.000000599 -0.000000069 -0.000000000 0.000000599 -0.000000069 -0.000004719 -0.000121135 -0.000002390 -0.000000587 -0.000000668 0.000000053 -0.000004719 0.000121135 -0.000002390 -0.000000587 0.000000668 0.000000053 -0.000000000 -0.000000000 0.000045606 0.000000000 0.000000000 0.000001468 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:1.2362,.6578,-.886;0,1.374,-.3105;0,-1.374,-.3105;1.2362,-.6578,-.886;2.031,1.277,-1.2759;2.031,-1.277,-1.2759;0,1.2134,1.1549;0,2.1136,1.761;0,-1.2134,1.1549;0,-2.1136,1.761;0,-2.4266,-.5756;0,2.4266,-.5756;-1.2362,-.6578,-.886;-2.031,-1.277,-1.2759;-1.2362,.6578,-.886;-2.031,1.277,-1.2759;0,0,1.8228;0,0,2.9038; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RN12SX 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RN12SX/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:1.2362,.6578,-.886;0,1.374,-.3105;0,-1.374,-.3105;1.2362,-.6578,-.886;2.031,1.277,-1.2759;2.031,-1.277,-1.2759;0,1.2134,1.1549;0,2.1136,1.761;0,-1.2134,1.1549;0,-2.1136,1.761;0,-2.4266,-.5756;0,2.4266,-.5756;-1.2362,-.6578,-.886;-2.031,-1.277,-1.2759;-1.2362,.6578,-.886;-2.031,1.277,-1.2759;0,0,1.8228;0,0,2.9038; 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 1.5402 1.3156 1.0803 1.4742 1.0855 1.5402 1.5402 1.4742 1.0855 1.5402 1.0803 1.0853 1.3851 1.0853 1.3851 1.0803 1.3156 1.0803 1.0809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.7115 117.3068 124.9721 108.7087 111.0825 106.7555 110.3878 108.7087 111.0825 108.7087 111.0825 106.7555 110.3878 108.7087 111.0825 117.7115 124.9721 117.3068 117.6957 125.0872 117.2172 117.6957 125.0872 117.2172 117.3068 117.7115 124.9721 117.7115 117.3068 124.9721 122.3357 118.8322 118.8322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.0722 -166.2765 -45.0329 -108.9994 12.6518 133.8954 0.0 178.8379 -178.8379 0.0 122.0744 -57.9256 0.0 180.0 -122.0744 57.9256 45.0329 -133.8954 -72.0722 108.9994 166.2765 -12.6518 -72.0722 108.9994 166.2765 -12.6518 45.0329 -133.8954 -122.0744 57.9256 0.0 180.0 122.0744 -57.9256 133.8954 -45.0329 -108.9994 72.0722 12.6518 -166.2765 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8379 -178.8379 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. -0.00754 0.00682 0.00809 0.01208 0.01257 0.01420 0.01867 0.02249 0.02369 0.02512 0.02944 0.04307 0.04536 0.04644 0.05366 0.06670 0.08117 0.08207 0.09422 0.10203 0.10332 0.10391 0.10497 0.12202 0.13008 0.13266 0.15295 0.15342 0.18235 0.21368 0.23101 0.23626 0.27583 0.28038 0.34746 0.36268 0.36395 0.37019 0.37021 0.37726 0.37925 0.37965 0.37991 0.38007 0.40237 0.45011 0.53874 0.66742 D12 D16 D34 D30 D11 1 0.26804 0.26804 0.26804 0.26804 0.23350 D15 D33 D29 D41 D42 Angle between quadratic step and forces= 19.67 degrees. 1 2 0.00003536 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 2.91061 2.48606 2.04150 2.78580 2.05125 2.91061 2.91061 2.78580 2.05125 2.91061 2.04150 2.05083 2.61747 2.05083 2.61747 2.04150 2.48606 2.04150 2.04265 2.05445 2.04739 2.18117 1.89733 1.93876 1.86323 1.92663 1.89733 1.93876 1.89733 1.93876 1.86323 1.92663 1.89733 1.93876 2.05445 2.18117 2.04739 2.05418 2.18318 2.04583 2.05418 2.18318 2.04583 2.04739 2.05445 2.18117 2.05445 2.04739 2.18117 2.13516 2.07401 2.07401 1.25790 -2.90207 -0.78597 -1.90240 0.22082 2.33692 -0.00000 3.12131 -3.12131 -0.00000 2.13060 -1.01099 0.00000 3.14159 -2.13060 1.01099 0.78597 -2.33692 -1.25790 1.90240 2.90207 -0.22082 -1.25790 1.90240 2.90207 -0.22082 0.78597 -2.33692 -2.13060 1.01099 -0.00000 3.14159 2.13060 -1.01099 2.33692 -0.78597 -1.90240 1.25790 0.22082 -2.90207 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12131 -3.12131 -0.00000 0.00001 0.00012 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00006 0.00000 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00019 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00010 0.00001 0.00010 0.00000 0.00019 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00019 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00010 0.00001 0.00010 0.00000 0.00019 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 2.91062 2.48625 2.04150 2.78581 2.05126 2.91062 2.91062 2.78581 2.05126 2.91062 2.04150 2.05084 2.61758 2.05084 2.61758 2.04150 2.48625 2.04150 2.04265 2.05445 2.04742 2.18115 1.89732 1.93875 1.86325 1.92663 1.89732 1.93875 1.89732 1.93875 1.86325 1.92663 1.89732 1.93875 2.05445 2.18115 2.04742 2.05419 2.18318 2.04582 2.05419 2.18318 2.04582 2.04742 2.05445 2.18115 2.05445 2.04742 2.18115 2.13516 2.07401 2.07401 1.25791 -2.90207 -0.78597 -1.90238 0.22083 2.33693 0.00000 3.12132 -3.12132 0.00000 2.13059 -1.01100 0.00000 3.14159 -2.13059 1.01100 0.78597 -2.33693 -1.25791 1.90238 2.90207 -0.22083 -1.25791 1.90238 2.90207 -0.22083 0.78597 -2.33693 -2.13059 1.01100 0.00000 3.14159 2.13059 -1.01100 2.33693 -0.78597 -1.90238 1.25791 0.22083 -2.90207 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12132 -3.12132 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000019 0.000093 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.917748e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 1.5402 1.3156 1.0803 1.4742 1.0855 1.5402 1.5402 1.4742 1.0855 1.5402 1.0803 1.0853 1.3851 1.0853 1.3851 1.0803 1.3156 1.0803 1.0809 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 117.7115 117.3068 124.9721 108.7087 111.0825 106.7555 110.3878 108.7087 111.0825 108.7087 111.0825 106.7555 110.3878 108.7087 111.0825 117.7115 124.9721 117.3068 117.6957 125.0872 117.2172 117.6957 125.0872 117.2172 117.3068 117.7115 124.9721 117.7115 117.3068 124.9721 122.3357 118.8322 118.8322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0722 -166.2765 -45.0329 -108.9994 12.6518 133.8954 0.0 178.8379 -178.8379 0.0 122.0744 -57.9256 0.0 180.0 -122.0744 57.9256 45.0329 -133.8954 -72.0722 108.9994 166.2765 -12.6518 -72.0722 108.9994 166.2765 -12.6518 45.0329 -133.8954 -122.0744 57.9256 0.0 180.0 122.0744 -57.9256 133.8954 -45.0329 -108.9994 72.0722 12.6518 -166.2765 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8379 -178.8379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 422.2882497480 18 18 8 4.00e+00 60 F 0.000000 1.540228 0.000000 2.446944 2.748041 0.000000 1.315568 2.446944 1.540228 0.000000 1.080317 2.250791 3.476283 2.127684 0.000000 2.127684 3.476283 2.250791 1.080317 2.553995 0.000000 2.449922 1.474181 2.973580 3.032284 3.168168 4.029310 0.000000 3.264081 2.199576 4.056462 4.026848 3.747940 4.984327 1.085254 0.000000 3.032284 2.973580 1.474181 2.449922 4.029310 3.168168 2.426807 3.381802 0.000000 4.026848 4.056462 2.199576 3.264081 4.984327 3.747940 3.381802 4.227285 1.085254 0.000000 3.337391 3.809894 1.085477 2.180219 4.281606 2.436571 4.030432 5.106231 2.113384 2.357408 0.000000 2.180219 1.085477 3.809894 3.337391 2.436571 4.281606 2.113384 2.357408 4.030432 5.106231 4.853287 0.000000 2.800560 2.446944 1.540228 2.472331 3.816994 3.348057 3.032284 4.026848 2.449922 3.264081 2.180219 3.337391 0.000000 3.816994 3.476283 2.250791 3.348057 4.798131 4.061918 4.029310 4.984327 3.168168 3.747940 2.436571 4.281606 1.080317 0.000000 2.472331 1.540228 2.446944 2.800560 3.348057 3.816994 2.449922 3.264081 3.032284 4.026848 3.337391 2.180219 1.315568 2.127684 0.000000 3.348057 2.250791 3.476283 3.816994 4.061918 4.798131 3.168168 3.747940 4.029310 4.984327 4.281606 2.436571 2.127684 2.553995 1.080317 0.000000 3.049386 2.537555 2.537555 3.049386 3.918853 3.918853 1.385107 2.114548 1.385107 2.114548 3.411885 3.411885 3.049386 3.918853 3.049386 3.918853 0.000000 4.040212 3.495654 3.495654 4.040212 4.819202 4.819202 2.128603 2.402803 2.128603 2.402803 4.241974 4.241974 4.040212 4.819202 4.040212 4.819202 1.080924 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:1.2362,.6578,-.8856;0,1.374,-.3101;0,-1.374,-.3101;1.2362,-.6578,-.8856;2.031,1.277,-1.2755;2.031,-1.277,-1.2755;0,1.2134,1.1553;0,2.1136,1.7614;0,-1.2134,1.1553;0,-2.1136,1.7614;0,-2.4266,-.5752;0,2.4266,-.5752;-1.2362,-.6578,-.8856;-2.031,-1.277,-1.2755;-1.2362,.6578,-.8856;-2.031,1.277,-1.2755;0,0,1.8232;0,0,2.9042; 2.3093450 2.2578249 1.9236361 (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)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(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)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) 1 -347.862221983 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=189591583. 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= 1.74D+02 9.25D+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= 7.77D+01 2.32D+00. 27 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.38D+00 2.49D-01. 27 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.52D-02 1.54D-02. 27 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 9.42D-05 1.27D-03. 27 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.39D-07 4.44D-05. 11 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.85D-10 1.90D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 5.74D-13 7.11D-08. 1 vectors produced by pass 8 Test12= 1.40D-14 3.70D-09 XBig12= 7.49D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 177 with 27 vectors. Isotropic polarizability for W= 0.000000 76.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT535.900S Fri Mar 1 13:32:15 2024 -10.49538 -10.49537 -10.44765 -10.44764 -10.44280 -10.41888 -10.41887 -10.41779 -10.41779 -1.07433 -0.98063 -0.97919 -0.92391 -0.84187 -0.83814 -0.74852 -0.72480 -0.70459 -0.68241 -0.65686 -0.62782 -0.61799 -0.60782 -0.58452 -0.57368 -0.52805 -0.52349 -0.51264 -0.49225 -0.43546 -0.40674 -0.31830 -0.18033 -0.15768 -0.12600 -0.09675 -0.04414 -0.04252 -0.00905 -0.00638 0.01508 0.02384 0.02398 0.04000 0.05454 0.05723 0.08217 0.08529 0.13914 0.14027 0.17112 0.23729 0.23787 0.27288 0.31284 0.31427 0.34026 0.35021 0.35054 0.36364 0.40664 0.40770 0.42264 0.45159 0.45798 0.47493 0.47513 0.50402 0.51474 0.54410 0.54424 0.55543 0.55598 0.65694 0.65961 0.67311 0.67557 0.68718 0.68976 0.69561 0.69728 0.71006 0.72802 0.73371 0.77339 0.78808 0.80699 0.83173 0.91828 0.95254 0.95470 0.97582 1.00558 1.02723 1.12442 1.17107 1.21588 1.23357 1.26798 1.27277 1.28177 1.31171 1.42655 1.51535 1.51869 1.57259 1.58429 1.61745 1.62002 1.68079 1.69112 1.73172 1.75052 1.75097 1.79039 1.80025 1.80673 1.85564 1.91641 1.92656 1.99105 2.01372 2.04097 2.04613 2.10887 2.17497 2.20913 2.23967 2.25147 2.25289 2.27801 2.35251 2.38054 2.40143 2.45052 2.46419 2.46749 2.51855 2.62791 2.66415 2.72791 2.78003 2.86468 2.89925 3.92457 4.06590 4.06644 4.10867 4.18966 4.22045 4.28418 4.37619 4.57279 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 -0.102974 -0.356333 -0.356333 -0.102974 0.243025 0.243025 0.015147 0.263175 0.015147 0.263175 0.239695 0.239695 -0.102974 0.243025 -0.102974 0.243025 -0.129021 0.245452 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 0.140051 -0.116638 -0.116638 0.140051 0.278321 0.278321 0.140051 0.140051 0.116432 1.00000 61.186 -0.000 94.287 0.000 -0.000 73.639 92.234 -0.000 200.173 -0.000 -0.000 115.916 -267.0245 -7.5653 -0.0009 -0.0008 -0.0005 3.0038 9.0473 303.5815 367.7576 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|A2|B2|A1|B2|B1|A2|B1|A1|A1|B2|B2|A2|B1|A2|A1|B2|B2|A1|B2|B1|A1|B2|A1|A1|B2|A2|A1|B2|B1|A1 -267.0244 303.5815 367.7576 377.5688 396.0495 422.5399 425.8065 517.8267 601.5882 699.3205 737.8269 788.4661 823.4477 837.7339 915.0380 916.8419 931.2943 935.1418 952.6922 952.6942 972.0262 1042.1799 1071.5150 1080.1833 1158.8746 1173.9221 1219.8461 1264.3630 1286.3021 1288.9647 1297.1648 1326.4887 1369.4869 1372.3247 1457.5122 1573.6248 1591.7781 1721.5488 1755.6716 3203.3031 3204.0531 3240.1925 3243.4788 3276.1503 3276.8019 3277.4628 3295.6883 3298.1071 2.2085 3.5771 3.1064 2.9239 1.7513 3.1614 3.7768 6.0992 6.5370 1.2374 1.5506 2.1829 4.9189 2.6182 3.7428 2.0197 3.5565 2.0951 1.7134 1.9802 2.8648 2.4641 1.5409 1.5651 1.0145 1.1676 1.3014 1.1450 1.3628 1.3227 1.3477 1.2311 1.4758 1.3300 1.4822 2.6261 4.0431 6.0227 6.9149 1.0881 1.0886 1.0905 1.0922 1.0855 1.0951 1.0867 1.1051 1.1065 0.0928 0.1942 0.2475 0.2456 0.1619 0.3326 0.4035 0.9636 1.3939 0.3565 0.4974 0.7995 1.9651 1.0826 1.8464 1.0003 1.8174 1.0795 0.9163 1.0589 1.5948 1.5769 1.0424 1.0760 0.8027 0.9480 1.1410 1.0784 1.3285 1.2948 1.3361 1.2763 1.6308 1.4758 1.8552 3.8315 6.0357 10.5167 12.5581 6.5785 6.5843 6.7454 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