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)] RBMK 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq BMK/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/Scratch/Working/Wentao/benchmark(3)/benchmark/Try/redo631/BMK/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq BMK/6-31G(d) 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=-34,140=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=-34/1,2,3 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 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00628 0.00692 0.00954 0.01253 0.01313 0.01476 0.01936 0.02320 0.02432 0.02577 0.03066 0.04602 0.04612 0.04742 0.05504 0.06989 0.08575 0.08636 0.09681 0.10439 0.10598 0.10639 0.10823 0.12548 0.13342 0.13577 0.15912 0.16021 0.18825 0.22391 0.24219 0.24662 0.28645 0.28780 0.34781 0.36812 0.36876 0.37395 0.37404 0.38168 0.38496 0.38547 0.38556 0.38572 0.40927 0.45255 0.54978 0.67189 D16 D30 D34 D12 D15 1 0.26695 0.26695 0.26695 0.26695 0.23805 D29 D33 D11 D45 D46 1 2 0.00002052 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 2.94336 2.49790 2.05432 2.81334 2.06389 2.94336 2.94336 2.81334 2.06389 2.94336 2.05432 2.06475 2.63533 2.06475 2.63533 2.05432 2.49790 2.05432 2.05573 2.05321 2.04763 2.18212 1.89784 1.93805 1.86450 1.92585 1.89784 1.93805 1.89784 1.93805 1.86450 1.92585 1.89784 1.93805 2.05321 2.18212 2.04763 2.05318 2.18493 2.04507 2.05318 2.18493 2.04507 2.04763 2.05321 2.18212 2.05321 2.04763 2.18212 2.13240 2.07539 2.07539 1.25775 -2.90329 -0.78766 -1.90559 0.21655 2.33218 0.00000 3.11800 -3.11800 -0.00000 2.12957 -1.01202 0.00000 3.14159 -2.12957 1.01202 0.78766 -2.33218 -1.25775 1.90559 2.90329 -0.21655 -1.25775 1.90559 2.90329 -0.21655 0.78766 -2.33218 -2.12957 1.01202 -0.00000 3.14159 2.12957 -1.01202 2.33218 -0.78766 -1.90559 1.25775 0.21655 -2.90329 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11800 -3.11800 -0.00000 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00003 -0.00000 0.00005 -0.00000 0.00005 0.00005 0.00005 -0.00000 0.00005 -0.00000 -0.00000 0.00004 -0.00000 0.00004 -0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -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 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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 0.00001 -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 0.00005 0.00003 -0.00000 0.00005 -0.00000 0.00005 0.00005 0.00005 -0.00000 0.00005 -0.00000 -0.00000 0.00004 -0.00000 0.00004 -0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -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 0.00001 -0.00001 0.00000 2.94341 2.49792 2.05432 2.81340 2.06389 2.94341 2.94341 2.81340 2.06389 2.94341 2.05432 2.06475 2.63537 2.06475 2.63537 2.05432 2.49792 2.05432 2.05573 2.05322 2.04762 2.18211 1.89783 1.93806 1.86448 1.92586 1.89783 1.93806 1.89783 1.93806 1.86448 1.92586 1.89783 1.93806 2.05322 2.18211 2.04762 2.05318 2.18493 2.04507 2.05318 2.18493 2.04507 2.04762 2.05322 2.18211 2.05322 2.04762 2.18211 2.13241 2.07539 2.07539 1.25774 -2.90329 -0.78765 -1.90559 0.21656 2.33220 0.00000 3.11800 -3.11800 0.00000 2.12958 -1.01201 0.00000 3.14159 -2.12958 1.01201 0.78765 -2.33220 -1.25774 1.90559 2.90329 -0.21656 -1.25774 1.90559 2.90329 -0.21656 0.78765 -2.33220 -2.12958 1.01201 0.00000 3.14159 2.12958 -1.01201 2.33220 -0.78765 -1.90559 1.25774 0.21656 -2.90329 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11800 -3.11800 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000062 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.476941e-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 1.5576 1.3218 1.0871 1.4888 1.0922 1.5576 1.5576 1.4888 1.0922 1.5576 1.0871 1.0926 1.3946 1.0926 1.3946 1.0871 1.3218 1.0871 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 117.6405 117.3203 125.0262 108.7382 111.0423 106.8279 110.3431 108.7382 111.0423 108.7382 111.0423 106.8279 110.3431 108.7382 111.0423 117.6405 125.0262 117.3203 117.6387 125.1873 117.174 117.6387 125.1873 117.174 117.3203 117.6405 125.0262 117.6405 117.3203 125.0262 122.1774 118.9113 118.9113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0639 -166.3465 -45.1296 -109.1821 12.4075 133.6243 0.0 178.6481 -178.6481 0.0 122.0155 -57.9845 0.0 180.0 -122.0155 57.9845 45.1296 -133.6243 -72.0639 109.1821 166.3465 -12.4075 -72.0639 109.1821 166.3465 -12.4075 45.1296 -133.6243 -122.0155 57.9845 0.0 180.0 122.0155 -57.9845 133.6243 -45.1296 -109.1821 72.0639 12.4075 -166.3465 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.6481 -178.6481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.73426 -10.73425 -10.68541 -10.68539 -10.68455 -10.65868 -10.65867 -10.65737 -10.65737 -1.14842 -1.05127 -1.04794 -0.99305 -0.90411 -0.90064 -0.80636 -0.78129 -0.76033 -0.73505 -0.70964 -0.67701 -0.66703 -0.65763 -0.63169 -0.61991 -0.57030 -0.56807 -0.55253 -0.53392 -0.47761 -0.44816 -0.28522 -0.14064 -0.11513 -0.08186 -0.04691 0.01012 0.01053 0.03434 0.04459 0.06776 0.07413 0.07744 0.09198 0.10120 0.11215 0.13420 0.13453 0.18942 0.19267 0.22168 0.28662 0.28695 0.32693 0.35556 0.36302 0.38277 0.39723 0.40031 0.41585 0.45601 0.45971 0.47465 0.50309 0.50583 0.52733 0.53064 0.55541 0.56958 0.59774 0.59958 0.61213 0.61352 0.71826 0.73967 0.74824 0.75575 0.75598 0.75648 0.76453 0.77703 0.78827 0.79775 0.80056 0.85516 0.85554 0.86920 0.89019 0.98257 1.01477 1.01553 1.03884 1.07479 1.08638 1.19380 1.23545 1.29641 1.31150 1.33546 1.33951 1.35917 1.39044 1.49779 1.58812 1.59550 1.65149 1.65850 1.69103 1.69358 1.76256 1.76306 1.80954 1.83116 1.84323 1.87326 1.88235 1.88387 1.93188 1.98687 1.99966 2.06694 2.09046 2.11591 2.11650 2.18673 2.25640 2.28373 2.31888 2.32352 2.32922 2.36258 2.42521 2.45111 2.47001 2.50141 2.52906 2.53508 2.58678 2.69510 2.73357 2.79484 2.84381 2.94015 2.97861 3.98689 4.12747 4.12879 4.17335 4.24573 4.28433 4.34703 4.43649 4.63644 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 -0.116325 -0.346277 -0.346277 -0.116325 0.252330 0.252330 0.005010 0.271082 0.005010 0.271082 0.241529 0.241529 -0.116325 0.252330 -0.116325 0.252330 -0.141200 0.254492 1.00000 0.0000 0.0000 1.9838 1.9838 -44.3556 -33.0819 -39.8631 -0.0000 0.0000 -0.0000 -5.2554 6.0183 -0.7629 -0.0000 0.0000 -0.0000 0.0000 -0.0000 24.8621 -0.0000 -0.0000 -14.6256 -0.0000 0.0000 4.2117 0.0000 -263.8068 -323.3142 -360.3012 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -97.5356 -104.3782 -103.1018 -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:1.2507,.6609,-.8952;0,1.3835,-.3124;0,-1.3835,-.3124;1.2507,-.6609,-.8952;2.0485,1.2849,-1.2902;2.0485,-1.2849,-1.2902;0,1.2208,1.1675;0,2.1275,1.7771;0,-1.2208,1.1675;0,-2.1275,1.7771;0,-2.4429,-.5778;0,2.4429,-.5778;-1.2507,-.6609,-.8952;-2.0485,-1.2849,-1.2902;-1.2507,.6609,-.8952;-2.0485,1.2849,-1.2902;0,0,1.8417;0,0,2.9295; 0.000000 1.557561 0.000000 2.466477 2.767005 0.000000 1.321830 2.466477 1.557561 0.000000 1.087098 2.272012 3.503204 2.139744 0.000000 2.139744 3.503204 2.272012 1.087098 2.569711 0.000000 2.476332 1.488758 2.995341 3.059326 3.200050 4.063778 0.000000 3.294882 2.217972 4.085697 4.059630 3.783441 5.024786 1.092619 0.000000 3.059326 2.995341 1.488758 2.476332 4.063778 3.200050 2.441508 3.403287 0.000000 4.059630 4.085697 2.217972 3.294882 5.024786 3.783441 3.403287 4.254970 1.092619 0.000000 3.361345 3.835613 1.092163 2.200093 4.312760 2.458605 4.058142 5.141424 2.130664 2.375962 0.000000 2.200093 1.092163 3.835613 3.361345 2.458605 4.312760 2.130664 2.375962 4.058142 5.141424 4.885827 0.000000 2.829111 2.466477 1.557561 2.501327 3.850487 3.380758 3.059326 4.059630 2.476332 3.294882 2.200093 3.361345 0.000000 3.850487 3.503204 2.272012 3.380758 4.836135 4.096924 4.063778 5.024786 3.200050 3.783441 2.458605 4.312760 1.087098 0.000000 2.501327 1.557561 2.466477 2.829111 3.380758 3.850487 2.476332 3.294882 3.059326 4.059630 3.361345 2.200093 1.321830 2.139744 0.000000 3.380758 2.272012 3.503204 3.850487 4.096924 4.836135 3.200050 3.783441 4.063778 5.024786 4.312760 2.458605 2.139744 2.569711 1.087098 0.000000 3.080828 2.560073 2.560073 3.080828 3.956708 3.956708 1.394559 2.128465 1.394559 2.128465 3.438286 3.438286 3.080828 3.956708 3.080828 3.956708 0.000000 4.077932 3.524758 3.524758 4.077932 4.863424 4.863424 2.143611 2.419557 2.143611 2.419557 4.274262 4.274262 4.077932 4.863424 4.077932 4.863424 1.087846 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:1.2507,.6609,-.8951;0,1.3835,-.3123;0,-1.3835,-.3123;1.2507,-.6609,-.8951;2.0485,1.2849,-1.2901;2.0485,-1.2849,-1.2901;0,1.2208,1.1676;0,2.1275,1.7772;0,-1.2208,1.1676;0,-2.1275,1.7772;0,-2.4429,-.5777;0,2.4429,-.5777;-1.2507,-.6609,-.8951;-2.0485,-1.2849,-1.2901;-1.2507,.6609,-.8951;-2.0485,1.2849,-1.2901;0,0,1.8418;0,0,2.9296; 2.2716361 2.2106081 1.8921145 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=86943649. 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= 8.63D-02 1.22D-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= 2.10D-02 5.23D-02. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.08D-03 5.70D-03. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 2.70D-05 1.21D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.39D-07 9.16D-05. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.92D-09 6.81D-06. 24 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D-11 4.27D-07. 12 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 3.63D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 180 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 0.003746450 0.008891512 -0.001594893 0.000000000 0.005631493 -0.002604122 0.000000000 -0.005631493 -0.002604122 0.003746450 -0.008891512 -0.001594893 0.003474753 0.002931738 -0.001735140 0.003474753 -0.002931738 -0.001735140 0.000000000 0.007394897 0.001246076 -0.000000000 0.003609805 0.002466874 0.000000000 -0.007394897 0.001246076 0.000000000 -0.003609805 0.002466874 -0.000000000 -0.004571854 -0.001204733 -0.000000000 0.004571854 -0.001204733 -0.003746450 -0.008891512 -0.001594893 -0.003474753 -0.002931738 -0.001735140 -0.003746450 0.008891512 -0.001594893 -0.003474753 0.002931738 -0.001735140 -0.000000000 -0.000000000 0.008891771 0.000000000 -0.000000000 0.004620172 0.008891771 0.003967661 7 -347.769704266 PT397.700S Fri Mar 1 16:01:00 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 0.136005 -0.104748 -0.104748 0.136005 0.276092 0.276092 0.136005 0.136005 0.113292 1.00000 -10.73702 -10.73702 -10.68840 -10.68838 -10.68765 -10.66102 -10.66101 -10.65981 -10.65980 -1.13919 -1.04531 -1.04164 -0.98806 -0.90041 -0.89646 -0.80291 -0.77568 -0.75745 -0.73210 -0.70502 -0.67323 -0.66131 -0.65373 -0.62987 -0.61720 -0.56842 -0.56691 -0.54987 -0.53039 -0.47498 -0.44613 -0.28579 -0.14241 -0.11863 -0.08508 -0.04730 0.00923 0.00935 0.02883 0.04258 0.06336 0.06929 0.07197 0.08676 0.09474 0.10878 0.12742 0.12829 0.18427 0.18882 0.21809 0.28159 0.28413 0.31733 0.35877 0.36200 0.38562 0.39671 0.39905 0.41483 0.45228 0.45425 0.47120 0.49967 0.50026 0.52325 0.53026 0.54615 0.56374 0.59499 0.59879 0.60909 0.61122 0.72484 0.73682 0.74650 0.75040 0.75279 0.75535 0.75709 0.77454 0.78730 0.79246 0.79329 0.85008 0.85356 0.86487 0.88535 0.97461 1.00905 1.01130 1.03106 1.07409 1.08129 1.18977 1.23062 1.29293 1.31153 1.32747 1.32941 1.35572 1.38741 1.49221 1.58113 1.58888 1.64161 1.64321 1.68182 1.69002 1.74589 1.75126 1.79763 1.81571 1.83373 1.85723 1.85955 1.86567 1.91170 1.97514 1.98525 2.04393 2.07795 2.09565 2.10378 2.16058 2.23081 2.27892 2.29840 2.30481 2.30780 2.34119 2.40840 2.44202 2.45527 2.48963 2.51718 2.51875 2.56338 2.67860 2.70662 2.77754 2.82579 2.90709 2.94309 3.96695 4.11071 4.12066 4.15889 4.24017 4.27933 4.33823 4.42563 4.61705 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 -0.118195 -0.339621 -0.339621 -0.118195 0.252291 0.252291 0.003995 0.271238 0.003995 0.271238 0.240946 0.240946 -0.118195 0.252291 -0.118195 0.252291 -0.144617 0.255116 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 78.482 0.000 155.941 -0.000 0.000 95.332 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 2.0230 2.0230 -44.3916 -32.8537 -39.7494 0.0000 0.0000 -0.0000 -5.3933 6.1445 -0.7512 0.0000 0.0000 -0.0000 0.0000 -0.0000 25.7786 -0.0000 -0.0000 -15.1263 -0.0000 0.0000 4.3271 0.0000 -268.3913 -327.9821 -366.0685 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -99.1036 -106.2204 -104.4509 -0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(A2)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) (A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) 0 1-A1 -347.7697043 6.275E-9 7.062E-6 -4.009814,4.5682978,-0.5584838,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.7959048 0.000009792 0.000010173 -0.000005215 0.000000000 0.000020636 -0.000007405 -0.000000000 -0.000020636 -0.000007405 0.000009792 -0.000010173 -0.000005215 -0.000000013 -0.000000118 0.000000186 -0.000000013 0.000000118 0.000000186 -0.000000000 0.000013753 0.000008686 0.000000000 -0.000000123 0.000000161 0.000000000 -0.000013753 0.000008686 0.000000000 0.000000123 0.000000161 -0.000000000 0.000000253 0.000000087 -0.000000000 -0.000000253 0.000000087 -0.000009792 -0.000010173 -0.000005215 0.000000013 0.000000118 0.000000186 -0.000009792 0.000010173 -0.000005215 0.000000013 -0.000000118 0.000000186 -0.000000000 -0.000000000 0.000017204 0.000000000 0.000000000 -0.000000145 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:1.2507,.6609,-.8952;0,1.3835,-.3124;0,-1.3835,-.3124;1.2507,-.6609,-.8952;2.0485,1.2849,-1.2902;2.0485,-1.2849,-1.2902;0,1.2208,1.1675;0,2.1275,1.7771;0,-1.2208,1.1675;0,-2.1275,1.7771;0,-2.4429,-.5778;0,2.4429,-.5778;-1.2507,-.6609,-.8952;-2.0485,-1.2849,-1.2902;-1.2507,.6609,-.8952;-2.0485,1.2849,-1.2902;0,0,1.8417;0,0,2.9295; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RBMK 6-31G(d) Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RBMK/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:1.2507,.6609,-.8952;0,1.3835,-.3124;0,-1.3835,-.3124;1.2507,-.6609,-.8952;2.0485,1.2849,-1.2902;2.0485,-1.2849,-1.2902;0,1.2208,1.1675;0,2.1275,1.7771;0,-1.2208,1.1675;0,-2.1275,1.7771;0,-2.4429,-.5778;0,2.4429,-.5778;-1.2507,-.6609,-.8952;-2.0485,-1.2849,-1.2902;-1.2507,.6609,-.8952;-2.0485,1.2849,-1.2902;0,0,1.8417;0,0,2.9295; 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 1.5576 1.3218 1.0871 1.4888 1.0922 1.5576 1.5576 1.4888 1.0922 1.5576 1.0871 1.0926 1.3946 1.0926 1.3946 1.0871 1.3218 1.0871 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.6405 117.3203 125.0262 108.7382 111.0423 106.8279 110.3431 108.7382 111.0423 108.7382 111.0423 106.8279 110.3431 108.7382 111.0423 117.6405 125.0262 117.3203 117.6387 125.1873 117.174 117.6387 125.1873 117.174 117.3203 117.6405 125.0262 117.6405 117.3203 125.0262 122.1774 118.9113 118.9113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.0639 -166.3465 -45.1296 -109.1821 12.4075 133.6243 0.0 178.6481 -178.6481 0.0 122.0155 -57.9845 0.0 180.0 -122.0155 57.9845 45.1296 -133.6243 -72.0639 109.1821 166.3465 -12.4075 -72.0639 109.1821 166.3465 -12.4075 45.1296 -133.6243 -122.0155 57.9845 0.0 180.0 122.0155 -57.9845 133.6243 -45.1296 -109.1821 72.0639 12.4075 -166.3465 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.6481 -178.6481 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. -0.00596 0.00682 0.00936 0.01231 0.01280 0.01435 0.01850 0.02262 0.02331 0.02518 0.03010 0.04490 0.04504 0.04613 0.05366 0.06679 0.08203 0.08312 0.09353 0.10238 0.10376 0.10405 0.10589 0.12226 0.13094 0.13327 0.15331 0.15579 0.18510 0.20987 0.22636 0.23180 0.26569 0.26939 0.33136 0.35613 0.35685 0.36226 0.36241 0.36963 0.37181 0.37219 0.37240 0.37253 0.37773 0.42941 0.51742 0.63964 D34 D30 D12 D16 D33 1 0.26696 0.26696 0.26696 0.26696 0.23830 D29 D11 D15 D45 D42 Angle between quadratic step and forces= 28.64 degrees. 1 2 0.00001986 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 2.94336 2.49790 2.05432 2.81334 2.06389 2.94336 2.94336 2.81334 2.06389 2.94336 2.05432 2.06475 2.63533 2.06475 2.63533 2.05432 2.49790 2.05432 2.05573 2.05321 2.04763 2.18212 1.89784 1.93805 1.86450 1.92585 1.89784 1.93805 1.89784 1.93805 1.86450 1.92585 1.89784 1.93805 2.05321 2.18212 2.04763 2.05318 2.18493 2.04507 2.05318 2.18493 2.04507 2.04763 2.05321 2.18212 2.05321 2.04763 2.18212 2.13240 2.07539 2.07539 1.25775 -2.90329 -0.78766 -1.90559 0.21655 2.33218 -0.00000 3.11800 -3.11800 0.00000 2.12957 -1.01202 0.00000 3.14159 -2.12957 1.01202 0.78766 -2.33218 -1.25775 1.90559 2.90329 -0.21655 -1.25775 1.90559 2.90329 -0.21655 0.78766 -2.33218 -2.12957 1.01202 -0.00000 3.14159 2.12957 -1.01202 2.33218 -0.78766 -1.90559 1.25775 0.21655 -2.90329 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.11800 -3.11800 -0.00000 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00005 0.00003 -0.00000 0.00005 -0.00000 0.00005 0.00005 0.00005 -0.00000 0.00005 -0.00000 -0.00000 0.00004 -0.00000 0.00004 -0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -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 0.00001 -0.00001 0.00000 0.00005 0.00003 -0.00000 0.00005 -0.00000 0.00005 0.00005 0.00005 -0.00000 0.00005 -0.00000 -0.00000 0.00004 -0.00000 0.00004 -0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -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 0.00001 -0.00001 0.00000 2.94341 2.49792 2.05432 2.81339 2.06389 2.94341 2.94341 2.81339 2.06389 2.94341 2.05432 2.06475 2.63537 2.06475 2.63537 2.05432 2.49792 2.05432 2.05573 2.05322 2.04762 2.18211 1.89783 1.93806 1.86448 1.92586 1.89783 1.93806 1.89783 1.93806 1.86448 1.92586 1.89783 1.93806 2.05322 2.18211 2.04762 2.05318 2.18493 2.04507 2.05318 2.18493 2.04507 2.04762 2.05322 2.18211 2.05322 2.04762 2.18211 2.13241 2.07539 2.07539 1.25774 -2.90329 -0.78765 -1.90559 0.21656 2.33220 0.00000 3.11800 -3.11800 0.00000 2.12958 -1.01201 0.00000 3.14159 -2.12958 1.01201 0.78765 -2.33220 -1.25774 1.90559 2.90329 -0.21656 -1.25774 1.90559 2.90329 -0.21656 0.78765 -2.33220 -2.12958 1.01201 0.00000 3.14159 2.12958 -1.01201 2.33220 -0.78765 -1.90559 1.25774 0.21656 -2.90329 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11800 -3.11800 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000061 0.000020 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.497623e-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 1.5576 1.3218 1.0871 1.4888 1.0922 1.5576 1.5576 1.4888 1.0922 1.5576 1.0871 1.0926 1.3946 1.0926 1.3946 1.0871 1.3218 1.0871 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 117.6405 117.3203 125.0262 108.7382 111.0423 106.8279 110.3431 108.7382 111.0423 108.7382 111.0423 106.8279 110.3431 108.7382 111.0423 117.6405 125.0262 117.3203 117.6387 125.1873 117.174 117.6387 125.1873 117.174 117.3203 117.6405 125.0262 117.6405 117.3203 125.0262 122.1774 118.9113 118.9113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0639 -166.3465 -45.1296 -109.1821 12.4075 133.6243 0.0 178.6481 -178.6481 0.0 122.0155 -57.9845 0.0 180.0 -122.0155 57.9845 45.1296 -133.6243 -72.0639 109.1821 166.3465 -12.4075 -72.0639 109.1821 166.3465 -12.4075 45.1296 -133.6243 -122.0155 57.9845 0.0 180.0 122.0155 -57.9845 133.6243 -45.1296 -109.1821 72.0639 12.4075 -166.3465 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.6481 -178.6481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 418.6488709731 18 18 8 4.00e+00 60 F 0.000000 1.557561 0.000000 2.466477 2.767005 0.000000 1.321830 2.466477 1.557561 0.000000 1.087098 2.272012 3.503204 2.139744 0.000000 2.139744 3.503204 2.272012 1.087098 2.569711 0.000000 2.476332 1.488758 2.995341 3.059326 3.200050 4.063778 0.000000 3.294882 2.217972 4.085697 4.059630 3.783441 5.024786 1.092619 0.000000 3.059326 2.995341 1.488758 2.476332 4.063778 3.200050 2.441508 3.403287 0.000000 4.059630 4.085697 2.217972 3.294882 5.024786 3.783441 3.403287 4.254970 1.092619 0.000000 3.361345 3.835613 1.092163 2.200093 4.312760 2.458605 4.058142 5.141424 2.130664 2.375962 0.000000 2.200093 1.092163 3.835613 3.361345 2.458605 4.312760 2.130664 2.375962 4.058142 5.141424 4.885827 0.000000 2.829111 2.466477 1.557561 2.501327 3.850487 3.380758 3.059326 4.059630 2.476332 3.294882 2.200093 3.361345 0.000000 3.850487 3.503204 2.272012 3.380758 4.836135 4.096924 4.063778 5.024786 3.200050 3.783441 2.458605 4.312760 1.087098 0.000000 2.501327 1.557561 2.466477 2.829111 3.380758 3.850487 2.476332 3.294882 3.059326 4.059630 3.361345 2.200093 1.321830 2.139744 0.000000 3.380758 2.272012 3.503204 3.850487 4.096924 4.836135 3.200050 3.783441 4.063778 5.024786 4.312760 2.458605 2.139744 2.569711 1.087098 0.000000 3.080828 2.560073 2.560073 3.080828 3.956708 3.956708 1.394559 2.128465 1.394559 2.128465 3.438286 3.438286 3.080828 3.956708 3.080828 3.956708 0.000000 4.077932 3.524758 3.524758 4.077932 4.863424 4.863424 2.143611 2.419557 2.143611 2.419557 4.274262 4.274262 4.077932 4.863424 4.077932 4.863424 1.087846 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:1.2507,.6609,-.8951;0,1.3835,-.3123;0,-1.3835,-.3123;1.2507,-.6609,-.8951;2.0485,1.2849,-1.2901;2.0485,-1.2849,-1.2901;0,1.2208,1.1676;0,2.1275,1.7772;0,-1.2208,1.1676;0,-2.1275,1.7772;0,-2.4429,-.5777;0,2.4429,-.5777;-1.2507,-.6609,-.8951;-2.0485,-1.2849,-1.2901;-1.2507,.6609,-.8951;-2.0485,1.2849,-1.2901;0,0,1.8418;0,0,2.9296; 2.2716361 2.2106081 1.8921145 (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)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) 1 -347.769704266 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=86943649. 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= 1.02D+02 6.56D+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= 3.16D+01 1.40D+00. 27 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.48D+00 1.84D-01. 27 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.24D-02 1.39D-02. 27 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 9.39D-05 1.47D-03. 27 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 4.06D-07 9.78D-05. 25 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.67D-09 5.64D-06. 8 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 7.25D-12 2.88D-07. 3 vectors produced by pass 8 Test12= 1.40D-14 3.70D-09 XBig12= 2.90D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 198 with 27 vectors. Isotropic polarizability for W= 0.000000 77.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT336.900S Fri Mar 1 16:02:08 2024 -10.73702 -10.73702 -10.68840 -10.68838 -10.68765 -10.66102 -10.66101 -10.65981 -10.65980 -1.13919 -1.04531 -1.04164 -0.98806 -0.90041 -0.89646 -0.80291 -0.77568 -0.75745 -0.73210 -0.70502 -0.67323 -0.66131 -0.65373 -0.62987 -0.61720 -0.56842 -0.56691 -0.54987 -0.53039 -0.47498 -0.44613 -0.28579 -0.14241 -0.11863 -0.08508 -0.04730 0.00923 0.00935 0.02883 0.04258 0.06336 0.06929 0.07197 0.08676 0.09474 0.10878 0.12742 0.12829 0.18427 0.18882 0.21809 0.28159 0.28413 0.31733 0.35877 0.36200 0.38562 0.39671 0.39905 0.41483 0.45228 0.45425 0.47120 0.49967 0.50026 0.52325 0.53026 0.54615 0.56374 0.59499 0.59879 0.60909 0.61122 0.72484 0.73682 0.74650 0.75040 0.75279 0.75535 0.75709 0.77454 0.78730 0.79246 0.79329 0.85008 0.85356 0.86487 0.88535 0.97461 1.00905 1.01130 1.03106 1.07409 1.08129 1.18977 1.23062 1.29293 1.31153 1.32747 1.32941 1.35572 1.38741 1.49221 1.58113 1.58888 1.64161 1.64321 1.68182 1.69002 1.74589 1.75126 1.79763 1.81571 1.83373 1.85723 1.85955 1.86567 1.91170 1.97514 1.98525 2.04393 2.07795 2.09565 2.10378 2.16058 2.23081 2.27892 2.29840 2.30481 2.30780 2.34119 2.40840 2.44202 2.45527 2.48963 2.51718 2.51875 2.56338 2.67860 2.70662 2.77754 2.82579 2.90709 2.94309 3.96695 4.11071 4.12066 4.15889 4.24017 4.27933 4.33823 4.42563 4.61705 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 -0.118195 -0.339620 -0.339620 -0.118195 0.252291 0.252291 0.003995 0.271238 0.003995 0.271238 0.240946 0.240946 -0.118195 0.252291 -0.118195 0.252291 -0.144616 0.255116 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 0.134096 -0.098674 -0.098674 0.134096 0.275233 0.275233 0.134096 0.134096 0.110500 1.00000 62.128 0.000 96.841 0.000 0.000 74.820 79.840 -0.000 160.232 0.000 0.000 97.175 -233.4036 -56.6120 -23.2617 0.0006 0.0006 0.0009 6.4148 298.6240 365.3728 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|A2|B2|A2|B2|A1|B2|B1|A2|B1|A1|A1|B2|B2|B1|A2|A2|A1|B2|B2|A1|B2|B1|A1|B2|A1|A1|B2|A2|A1|B2|B1|A1 -233.3872 298.6240 365.3703 372.3058 392.0346 418.8408 462.1610 516.1518 596.4100 701.3617 738.1354 782.0490 813.8595 823.3715 909.9049 910.4960 928.6261 928.8246 949.1897 950.4751 955.1843 1023.8539 1069.0963 1081.5663 1151.8025 1166.5692 1205.7056 1249.1813 1278.1355 1286.5789 1287.0034 1318.0705 1359.4094 1361.9593 1448.7984 1556.3416 1557.4982 1689.6962 1721.9482 3174.6783 3175.4849 3206.2331 3209.1451 3243.9259 3243.9612 3245.2840 3263.5082 3265.7178 2.2351 3.5829 4.0219 2.9705 1.7607 3.2036 3.1274 6.0884 6.4333 1.2335 1.5637 2.3019 4.9627 2.6528 3.6194 1.9409 2.5419 3.6654 1.4829 1.8895 2.8951 2.5715 1.5392 1.5526 1.0148 1.2181 1.3107 1.2621 1.2832 1.3559 1.3327 1.2292 1.4584 1.3353 1.4542 2.4094 3.3595 5.7149 6.6630 1.0884 1.0890 1.0907 1.0920 1.0857 1.0949 1.0870 1.1049 1.1062 0.0717 0.1882 0.3163 0.2426 0.1594 0.3311 0.3936 0.9557 1.3483 0.3575 0.5020 0.8295 1.9367 1.0596 1.7655 0.9480 1.2915 1.8631 0.7872 1.0057 1.5563 1.5882 1.0365 1.0701 0.7932 0.9767 1.1227 1.1603 1.2351 1.3224 1.3006 1.2582 1.5879 1.4594 1.7984 3.4385 4.8015 9.6133 11.6402 6.4633 6.4697 6.6059 6.6259 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