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)] RBHandHLYP 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq BHandHLYP/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/BHandHLYP/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq BHandHLYP/6- 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=-3,140=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=-3/1,2,3 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) -0.00400 0.00693 0.01095 0.01294 0.01335 0.01555 0.02040 0.02341 0.02539 0.02682 0.03252 0.04760 0.04910 0.04933 0.05627 0.07280 0.08697 0.08820 0.10087 0.10898 0.11065 0.11197 0.11198 0.12890 0.13658 0.13952 0.16550 0.16707 0.19373 0.21869 0.23887 0.24161 0.28057 0.28805 0.35254 0.36469 0.36691 0.37068 0.37223 0.37888 0.38203 0.38256 0.38277 0.38408 0.40882 0.47050 0.56888 0.70243 D30 D16 D12 D34 D29 1 0.26396 0.26396 0.26396 0.26396 0.24605 D15 D33 D11 D14 D32 1 2 0.00005943 0.00000000 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.90893 2.47706 2.03353 2.79612 2.04423 2.90893 2.90893 2.79612 2.04423 2.90893 2.03353 2.04302 2.60925 2.04302 2.60925 2.03353 2.47706 2.03353 2.03459 2.05018 2.05539 2.17742 1.89780 1.93780 1.87209 1.91924 1.89780 1.93780 1.89780 1.93780 1.87209 1.91924 1.89780 1.93780 2.05018 2.17742 2.05539 2.05355 2.18486 2.04477 2.05355 2.18486 2.04477 2.05539 2.05018 2.17742 2.05018 2.05539 2.17742 2.12779 2.07770 2.07770 1.26232 -2.90713 -0.78713 -1.89951 0.21423 2.33423 0.00000 3.11980 -3.11980 -0.00000 2.12508 -1.01651 0.00000 3.14159 -2.12508 1.01651 0.78713 -2.33423 -1.26232 1.89951 2.90713 -0.21423 -1.26232 1.89951 2.90713 -0.21423 0.78713 -2.33423 -2.12508 1.01651 -0.00000 3.14159 2.12508 -1.01651 2.33423 -0.78713 -1.89951 1.26232 0.21423 -2.90713 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.11980 -3.11980 -0.00000 0.00002 0.00001 0.00004 0.00006 0.00003 0.00002 0.00002 0.00006 0.00003 0.00002 0.00004 0.00006 -0.00000 0.00006 -0.00000 0.00004 0.00001 0.00004 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00005 -0.00007 0.00004 0.00004 0.00004 -0.00007 0.00004 0.00004 0.00005 0.00006 0.00000 0.00006 0.00000 0.00005 -0.00001 0.00005 0.00006 0.00002 -0.00004 0.00002 0.00001 -0.00000 -0.00006 0.00004 0.00001 -0.00000 0.00001 -0.00000 -0.00006 0.00004 0.00001 -0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 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 0.00001 0.00003 0.00005 0.00026 0.00003 0.00001 0.00001 0.00026 0.00003 0.00001 0.00005 0.00010 -0.00002 0.00010 -0.00002 0.00005 0.00003 0.00005 0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00001 0.00003 -0.00001 0.00003 0.00005 -0.00008 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00007 0.00002 0.00005 -0.00004 0.00005 -0.00000 0.00003 -0.00003 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00007 0.00004 -0.00002 -0.00005 0.00007 0.00004 -0.00002 -0.00005 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00005 0.00002 0.00005 0.00002 -0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00004 0.00001 0.00010 0.00019 0.00008 0.00004 0.00004 0.00019 0.00008 0.00004 0.00010 0.00016 -0.00002 0.00016 -0.00002 0.00010 0.00001 0.00010 0.00014 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 2.90897 2.47707 2.03363 2.79630 2.04431 2.90897 2.90897 2.79630 2.04431 2.90897 2.03363 2.04318 2.60923 2.04318 2.60923 2.03363 2.47707 2.03363 2.03473 2.05018 2.05538 2.17743 1.89779 1.93783 1.87209 1.91921 1.89779 1.93783 1.89779 1.93783 1.87209 1.91921 1.89779 1.93783 2.05018 2.17743 2.05538 2.05352 2.18487 2.04479 2.05352 2.18487 2.04479 2.05538 2.05018 2.17743 2.05018 2.05538 2.17743 2.12780 2.07769 2.07769 1.26231 -2.90717 -0.78712 -1.89949 0.21421 2.33427 0.00000 3.11983 -3.11983 0.00000 2.12509 -1.01650 0.00000 3.14159 -2.12509 1.01650 0.78712 -2.33427 -1.26231 1.89949 2.90717 -0.21421 -1.26231 1.89949 2.90717 -0.21421 0.78712 -2.33427 -2.12509 1.01650 0.00000 3.14159 2.12509 -1.01650 2.33427 -0.78712 -1.89949 1.26231 0.21421 -2.90717 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11983 -3.11983 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000016 0.000223 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.768653e-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 1.5393 1.3108 1.0761 1.4796 1.0818 1.5393 1.5393 1.4796 1.0818 1.5393 1.0761 1.0811 1.3808 1.0811 1.3808 1.0761 1.3108 1.0761 1.0767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.4665 117.765 124.7572 108.7358 111.0277 107.2629 109.9646 108.7358 111.0277 108.7358 111.0277 107.2629 109.9646 108.7358 111.0277 117.4665 124.7572 117.765 117.6598 125.1833 117.1569 117.6598 125.1833 117.1569 117.765 117.4665 124.7572 117.4665 117.765 124.7572 121.9136 119.0432 119.0432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.3256 -166.5663 -45.0989 -108.8339 12.2743 133.7416 0.0 178.7512 -178.7512 0.0 121.7583 -58.2417 0.0 180.0 -121.7583 58.2417 45.0989 -133.7416 -72.3256 108.8339 166.5663 -12.2743 -72.3256 108.8339 166.5663 -12.2743 45.0989 -133.7416 -121.7583 58.2417 0.0 180.0 121.7583 -58.2417 133.7416 -45.0989 -108.8339 72.3256 12.2743 -166.5663 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7512 -178.7512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.85753 -10.85752 -10.79956 -10.79953 -10.79600 -10.77089 -10.77088 -10.76949 -10.76949 -1.19461 -1.09615 -1.09080 -1.03552 -0.94068 -0.93958 -0.83417 -0.80884 -0.78851 -0.76513 -0.73480 -0.70433 -0.68738 -0.68309 -0.65793 -0.64474 -0.59451 -0.59271 -0.57126 -0.54547 -0.49156 -0.45790 -0.27017 -0.12232 -0.09461 -0.05929 -0.05243 0.00212 0.00513 0.04205 0.04588 0.06136 0.07094 0.07458 0.08962 0.11128 0.12083 0.14494 0.14749 0.19969 0.19991 0.22752 0.29828 0.30728 0.34664 0.37242 0.37606 0.40582 0.41844 0.42149 0.42801 0.48210 0.48622 0.50348 0.52847 0.53453 0.54694 0.55303 0.58871 0.59891 0.61906 0.61921 0.63487 0.63774 0.73766 0.74121 0.75775 0.76018 0.76990 0.77876 0.77949 0.78550 0.78939 0.82181 0.82858 0.85884 0.86331 0.87974 0.90269 1.00162 1.02599 1.03065 1.05352 1.09190 1.10458 1.21008 1.25186 1.31004 1.32964 1.35239 1.35655 1.38089 1.40624 1.52670 1.61211 1.61737 1.67144 1.68389 1.71867 1.72207 1.78458 1.79710 1.83505 1.85401 1.85982 1.89206 1.90506 1.91187 1.96735 2.02748 2.03760 2.10314 2.12643 2.14693 2.15755 2.22080 2.29058 2.31508 2.36039 2.36633 2.36701 2.39810 2.47377 2.49599 2.51663 2.56600 2.58263 2.58371 2.64072 2.76038 2.79671 2.85399 2.90531 2.98869 3.02588 4.05216 4.19940 4.20146 4.23199 4.32333 4.35281 4.42116 4.51086 4.71589 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 -0.116394 -0.329761 -0.329761 -0.116394 0.242583 0.242583 0.021927 0.269227 0.021927 0.269227 0.239328 0.239328 -0.116394 0.242583 -0.116394 0.242583 -0.156342 0.250144 1.00000 0.0000 0.0000 2.1906 2.1906 -44.9013 -33.2566 -40.1753 -0.0000 0.0000 -0.0000 -5.4569 6.1878 -0.7309 -0.0000 0.0000 -0.0000 0.0000 -0.0000 24.4410 -0.0000 -0.0000 -13.6985 -0.0000 0.0000 4.9726 0.0000 -267.6924 -325.7788 -363.3265 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -98.5158 -105.7102 -103.3498 -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:1.2395,.6554,-.8874;0,1.3654,-.3137;0,-1.3654,-.3137;1.2395,-.6554,-.8874;2.0336,1.2689,-1.2761;2.0336,-1.2689,-1.2761;0,1.2071,1.1574;0,2.1055,1.7588;0,-1.2071,1.1574;0,-2.1055,1.7588;0,-2.4158,-.5722;0,2.4158,-.5722;-1.2395,-.6554,-.8874;-2.0336,-1.2689,-1.2761;-1.2395,.6554,-.8874;-2.0336,1.2689,-1.2761;0,0,1.8277;0,0,2.9044; 0.000000 1.539340 0.000000 2.439076 2.730784 0.000000 1.310804 2.439076 1.539340 0.000000 1.076096 2.251861 3.464243 2.117664 0.000000 2.117664 3.464243 2.251861 1.076096 2.537770 0.000000 2.453998 1.479641 2.963471 3.030961 3.171968 4.023458 0.000000 3.262186 2.200761 4.042624 4.020164 3.747855 4.973238 1.081119 0.000000 3.030961 2.963471 1.479641 2.453998 4.023458 3.171968 2.414260 3.366806 0.000000 4.020164 4.042624 2.200761 3.262186 4.973238 3.747855 3.366806 4.211048 1.081119 0.000000 3.326877 3.790034 1.081761 2.175956 4.267068 2.438502 4.014647 5.086881 2.110112 2.351619 0.000000 2.175956 1.081761 3.790034 3.326877 2.438502 4.267068 2.110112 2.351619 4.014647 5.086881 4.831635 0.000000 2.804232 2.439076 1.539340 2.479014 3.816661 3.352668 3.030961 4.020164 2.453998 3.262186 2.175956 3.326877 0.000000 3.816661 3.464243 2.251861 3.352668 4.793912 4.067101 4.023458 4.973238 3.171968 3.747855 2.438502 4.267068 1.076096 0.000000 2.479014 1.539340 2.439076 2.804232 3.352668 3.816661 2.453998 3.262186 3.030961 4.020164 3.326877 2.175956 1.310804 2.117664 0.000000 3.352668 2.251861 3.464243 3.816661 4.067101 4.793912 3.171968 3.747855 4.023458 4.973238 4.267068 2.438502 2.117664 2.537770 1.076096 0.000000 3.055802 2.539719 2.539719 3.055802 3.921665 3.921665 1.380754 2.106651 1.380754 2.106651 3.405282 3.405282 3.055802 3.921665 3.055802 3.921665 0.000000 4.042733 3.495801 3.495801 4.042733 4.818951 4.818951 2.123459 2.396982 2.123459 2.396982 4.233556 4.233556 4.042733 4.818951 4.042733 4.818951 1.076659 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:1.2395,.6554,-.8869;0,1.3654,-.3132;0,-1.3654,-.3132;1.2395,-.6554,-.8869;2.0336,1.2689,-1.2756;2.0336,-1.2689,-1.2756;0,1.2071,1.158;0,2.1055,1.7594;0,-1.2071,1.158;0,-2.1055,1.7594;0,-2.4158,-.5717;0,2.4158,-.5717;-1.2395,-.6554,-.8869;-2.0336,-1.2689,-1.2756;-1.2395,.6554,-.8869;-2.0336,1.2689,-1.2756;0,0,1.8283;0,0,2.9049; 2.3188849 2.2483407 1.9297710 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 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)|(A2)|(B2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(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)|(A1)|(A2)|(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=120189712. 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= 7.69D-02 1.07D-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= 1.52D-02 4.16D-02. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 7.24D-04 4.84D-03. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.64D-05 7.74D-04. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.79D-07 7.53D-05. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-09 5.69D-06. 24 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 4.94D-12 4.34D-07. 9 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 2.10D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 177 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 0.001939402 0.003815200 -0.000580298 0.000000000 -0.000015358 -0.004877733 0.000000000 0.000015358 -0.004877733 0.001939402 -0.003815200 -0.000580298 -0.002073856 -0.002150934 0.001062278 -0.002073856 0.002150934 0.001062278 0.000000000 0.002973986 0.004230634 -0.000000000 -0.003376158 -0.001791243 0.000000000 -0.002973986 0.004230634 0.000000000 0.003376158 -0.001791243 -0.000000000 0.002661624 0.000894139 -0.000000000 -0.002661624 0.000894139 -0.001939402 -0.003815200 -0.000580298 0.002073856 0.002150934 0.001062278 -0.001939402 0.003815200 -0.000580298 0.002073856 -0.002150934 0.001062278 -0.000000000 0.000000000 0.004674913 0.000000000 -0.000000000 -0.003514429 0.004877733 0.002337681 9 -347.799728503 PT611.600S Fri Mar 1 13:14:25 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 0.126189 -0.090433 -0.090433 0.126189 0.291154 0.291154 0.126189 0.126189 0.093802 1.00000 -10.85799 -10.85798 -10.79908 -10.79906 -10.79598 -10.76998 -10.76997 -10.76859 -10.76859 -1.19458 -1.09708 -1.09022 -1.03584 -0.94199 -0.93917 -0.83531 -0.81021 -0.78951 -0.76498 -0.73644 -0.70419 -0.68841 -0.68272 -0.65840 -0.64581 -0.59568 -0.59227 -0.57237 -0.54666 -0.49043 -0.45797 -0.27099 -0.12243 -0.09435 -0.05992 -0.05093 0.00366 0.00635 0.04358 0.04598 0.06164 0.07157 0.07635 0.09042 0.11302 0.12228 0.14392 0.14492 0.19953 0.20072 0.22668 0.29868 0.30771 0.34413 0.37342 0.37624 0.40514 0.41859 0.42172 0.42747 0.48203 0.48635 0.50412 0.52868 0.53545 0.54724 0.55067 0.58745 0.59948 0.61722 0.61901 0.63494 0.63863 0.73971 0.74415 0.76003 0.76360 0.76918 0.78093 0.78196 0.78784 0.79196 0.82237 0.82840 0.86051 0.86680 0.88145 0.90065 1.00174 1.02670 1.03048 1.05522 1.09309 1.10165 1.21256 1.25391 1.31059 1.32895 1.34923 1.35548 1.37992 1.40530 1.52803 1.61102 1.61928 1.67356 1.68290 1.71719 1.72186 1.79137 1.79549 1.83724 1.85634 1.86391 1.89179 1.90519 1.91803 1.96905 2.02580 2.03827 2.10552 2.12813 2.14895 2.15431 2.22179 2.29159 2.31737 2.35895 2.36556 2.37563 2.39783 2.47177 2.49614 2.51904 2.56763 2.58076 2.58700 2.64001 2.75925 2.79777 2.85134 2.90304 2.99600 3.02287 4.05222 4.20123 4.20231 4.23237 4.32305 4.35482 4.42241 4.51109 4.71902 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 -0.116003 -0.328108 -0.328108 -0.116003 0.241836 0.241836 0.020849 0.268997 0.020849 0.268997 0.238876 0.238876 -0.116003 0.241836 -0.116003 0.241836 -0.154825 0.250266 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 72.667 0.000 143.190 -0.000 -0.000 86.073 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 2.2376 2.2376 -44.8597 -33.3512 -40.1450 0.0000 0.0000 0.0000 -5.4078 6.1008 -0.6930 0.0000 0.0000 0.0000 -0.0000 -0.0000 24.5949 -0.0000 -0.0000 -13.5988 0.0000 -0.0000 5.0881 -0.0000 -267.7771 -324.8942 -363.5367 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -98.3958 -105.9331 -103.3392 0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(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)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) (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 -347.7997285 4.93E-9 2.663E-5 -4.020557,4.5357925,-0.5152355,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.8803354 -0.000017119 -0.000024154 0.000004765 0.000000000 -0.000000227 -0.000040641 0.000000000 0.000000227 -0.000040641 -0.000017119 0.000024154 0.000004765 0.000028521 0.000024020 -0.000012898 0.000028521 -0.000024020 -0.000012898 0.000000000 -0.000064447 0.000030065 0.000000000 0.000051158 0.000033959 0.000000000 0.000064447 0.000030065 0.000000000 -0.000051158 0.000033959 -0.000000000 -0.000029632 -0.000005057 -0.000000000 0.000029632 -0.000005057 0.000017119 0.000024154 0.000004765 -0.000028521 -0.000024020 -0.000012898 0.000017119 -0.000024154 0.000004765 -0.000028521 0.000024020 -0.000012898 -0.000000000 -0.000000000 -0.000055473 0.000000000 0.000000000 0.000051350 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:1.2395,.6554,-.8874;0,1.3654,-.3137;0,-1.3654,-.3137;1.2395,-.6554,-.8874;2.0336,1.2689,-1.2761;2.0336,-1.2689,-1.2761;0,1.2071,1.1574;0,2.1055,1.7588;0,-1.2071,1.1574;0,-2.1055,1.7588;0,-2.4158,-.5722;0,2.4158,-.5722;-1.2395,-.6554,-.8874;-2.0336,-1.2689,-1.2761;-1.2395,.6554,-.8874;-2.0336,1.2689,-1.2761;0,0,1.8277;0,0,2.9044; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RBHandHLYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RBHandHLYP/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:1.2395,.6554,-.8874;0,1.3654,-.3137;0,-1.3654,-.3137;1.2395,-.6554,-.8874;2.0336,1.2689,-1.2761;2.0336,-1.2689,-1.2761;0,1.2071,1.1574;0,2.1055,1.7588;0,-1.2071,1.1574;0,-2.1055,1.7588;0,-2.4158,-.5722;0,2.4158,-.5722;-1.2395,-.6554,-.8874;-2.0336,-1.2689,-1.2761;-1.2395,.6554,-.8874;-2.0336,1.2689,-1.2761;0,0,1.8277;0,0,2.9044; 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 1.5393 1.3108 1.0761 1.4796 1.0818 1.5393 1.5393 1.4796 1.0818 1.5393 1.0761 1.0811 1.3808 1.0811 1.3808 1.0761 1.3108 1.0761 1.0767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.4665 117.765 124.7572 108.7358 111.0277 107.2629 109.9646 108.7358 111.0277 108.7358 111.0277 107.2629 109.9646 108.7358 111.0277 117.4665 124.7572 117.765 117.6598 125.1833 117.1569 117.6598 125.1833 117.1569 117.765 117.4665 124.7572 117.4665 117.765 124.7572 121.9136 119.0432 119.0432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.3256 -166.5663 -45.0989 -108.8339 12.2743 133.7416 0.0 178.7512 -178.7512 0.0 121.7583 -58.2417 0.0 180.0 -121.7583 58.2417 45.0989 -133.7416 -72.3256 108.8339 166.5663 -12.2743 -72.3256 108.8339 166.5663 -12.2743 45.0989 -133.7416 -121.7583 58.2417 0.0 180.0 121.7583 -58.2417 133.7416 -45.0989 -108.8339 72.3256 12.2743 -166.5663 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7512 -178.7512 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. -0.00402 0.00681 0.01104 0.01297 0.01335 0.01559 0.02052 0.02347 0.02551 0.02677 0.03272 0.04811 0.04887 0.05009 0.05645 0.07210 0.08751 0.08802 0.10295 0.10943 0.11130 0.11243 0.11258 0.12842 0.13615 0.13939 0.16681 0.16747 0.19431 0.22046 0.24232 0.24447 0.28075 0.28154 0.34598 0.37278 0.37369 0.38227 0.38232 0.38935 0.39170 0.39205 0.39221 0.39239 0.40796 0.47102 0.56648 0.69972 D12 D34 D30 D16 D11 1 0.26356 0.26356 0.26356 0.26356 0.24681 D33 D29 D15 D32 D14 Angle between quadratic step and forces= 19.36 degrees. 1 2 0.00005984 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 2.90893 2.47706 2.03353 2.79612 2.04423 2.90893 2.90893 2.79612 2.04423 2.90893 2.03353 2.04302 2.60925 2.04302 2.60925 2.03353 2.47706 2.03353 2.03459 2.05018 2.05539 2.17742 1.89780 1.93780 1.87209 1.91924 1.89780 1.93780 1.89780 1.93780 1.87209 1.91924 1.89780 1.93780 2.05018 2.17742 2.05539 2.05355 2.18486 2.04477 2.05355 2.18486 2.04477 2.05539 2.05018 2.17742 2.05018 2.05539 2.17742 2.12779 2.07770 2.07770 1.26232 -2.90713 -0.78713 -1.89951 0.21423 2.33423 0.00000 3.11980 -3.11980 -0.00000 2.12508 -1.01651 0.00000 3.14159 -2.12508 1.01651 0.78713 -2.33423 -1.26232 1.89951 2.90713 -0.21423 -1.26232 1.89951 2.90713 -0.21423 0.78713 -2.33423 -2.12508 1.01651 -0.00000 3.14159 2.12508 -1.01651 2.33423 -0.78713 -1.89951 1.26232 0.21423 -2.90713 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.11980 -3.11980 -0.00000 0.00002 0.00001 0.00004 0.00006 0.00003 0.00002 0.00002 0.00006 0.00003 0.00002 0.00004 0.00006 -0.00000 0.00006 -0.00000 0.00004 0.00001 0.00004 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00010 0.00019 0.00008 0.00004 0.00004 0.00019 0.00008 0.00004 0.00010 0.00016 -0.00002 0.00016 -0.00002 0.00010 0.00001 0.00010 0.00013 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00004 0.00001 0.00010 0.00019 0.00008 0.00004 0.00004 0.00019 0.00008 0.00004 0.00010 0.00016 -0.00002 0.00016 -0.00002 0.00010 0.00001 0.00010 0.00013 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 2.90897 2.47707 2.03363 2.79631 2.04431 2.90897 2.90897 2.79631 2.04431 2.90897 2.03363 2.04318 2.60923 2.04318 2.60923 2.03363 2.47707 2.03363 2.03472 2.05018 2.05537 2.17743 1.89779 1.93783 1.87208 1.91921 1.89779 1.93783 1.89779 1.93783 1.87208 1.91921 1.89779 1.93783 2.05018 2.17743 2.05537 2.05352 2.18487 2.04479 2.05352 2.18487 2.04479 2.05537 2.05018 2.17743 2.05018 2.05537 2.17743 2.12780 2.07769 2.07769 1.26231 -2.90717 -0.78712 -1.89949 0.21421 2.33426 0.00000 3.11983 -3.11983 0.00000 2.12509 -1.01650 0.00000 3.14159 -2.12509 1.01650 0.78712 -2.33426 -1.26231 1.89949 2.90717 -0.21421 -1.26231 1.89949 2.90717 -0.21421 0.78712 -2.33426 -2.12509 1.01650 0.00000 3.14159 2.12509 -1.01650 2.33426 -0.78712 -1.89949 1.26231 0.21421 -2.90717 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11983 -3.11983 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000016 0.000225 0.000060 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.770928e-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 1.5393 1.3108 1.0761 1.4796 1.0818 1.5393 1.5393 1.4796 1.0818 1.5393 1.0761 1.0811 1.3808 1.0811 1.3808 1.0761 1.3108 1.0761 1.0767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.4665 117.765 124.7572 108.7358 111.0277 107.2629 109.9646 108.7358 111.0277 108.7358 111.0277 107.2629 109.9646 108.7358 111.0277 117.4665 124.7572 117.765 117.6598 125.1833 117.1569 117.6598 125.1833 117.1569 117.765 117.4665 124.7572 117.4665 117.765 124.7572 121.9136 119.0432 119.0432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.3256 -166.5663 -45.0989 -108.8339 12.2743 133.7416 0.0 178.7512 -178.7512 0.0 121.7583 -58.2417 0.0 180.0 -121.7583 58.2417 45.0989 -133.7416 -72.3256 108.8339 166.5663 -12.2743 -72.3256 108.8339 166.5663 -12.2743 45.0989 -133.7416 -121.7583 58.2417 0.0 180.0 121.7583 -58.2417 133.7416 -45.0989 -108.8339 72.3256 12.2743 -166.5663 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7512 -178.7512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 422.6995629028 18 18 8 4.00e+00 60 F 0.000000 1.539340 0.000000 2.439076 2.730784 0.000000 1.310804 2.439076 1.539340 0.000000 1.076096 2.251861 3.464243 2.117664 0.000000 2.117664 3.464243 2.251861 1.076096 2.537770 0.000000 2.453998 1.479641 2.963471 3.030961 3.171968 4.023458 0.000000 3.262186 2.200761 4.042624 4.020164 3.747855 4.973238 1.081119 0.000000 3.030961 2.963471 1.479641 2.453998 4.023458 3.171968 2.414260 3.366806 0.000000 4.020164 4.042624 2.200761 3.262186 4.973238 3.747855 3.366806 4.211048 1.081119 0.000000 3.326877 3.790034 1.081761 2.175956 4.267068 2.438502 4.014647 5.086881 2.110112 2.351619 0.000000 2.175956 1.081761 3.790034 3.326877 2.438502 4.267068 2.110112 2.351619 4.014647 5.086881 4.831635 0.000000 2.804232 2.439076 1.539340 2.479014 3.816661 3.352668 3.030961 4.020164 2.453998 3.262186 2.175956 3.326877 0.000000 3.816661 3.464243 2.251861 3.352668 4.793912 4.067101 4.023458 4.973238 3.171968 3.747855 2.438502 4.267068 1.076096 0.000000 2.479014 1.539340 2.439076 2.804232 3.352668 3.816661 2.453998 3.262186 3.030961 4.020164 3.326877 2.175956 1.310804 2.117664 0.000000 3.352668 2.251861 3.464243 3.816661 4.067101 4.793912 3.171968 3.747855 4.023458 4.973238 4.267068 2.438502 2.117664 2.537770 1.076096 0.000000 3.055802 2.539719 2.539719 3.055802 3.921665 3.921665 1.380754 2.106651 1.380754 2.106651 3.405282 3.405282 3.055802 3.921665 3.055802 3.921665 0.000000 4.042733 3.495801 3.495801 4.042733 4.818951 4.818951 2.123459 2.396982 2.123459 2.396982 4.233556 4.233556 4.042733 4.818951 4.042733 4.818951 1.076659 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:1.2395,.6554,-.8869;0,1.3654,-.3132;0,-1.3654,-.3132;1.2395,-.6554,-.8869;2.0336,1.2689,-1.2756;2.0336,-1.2689,-1.2756;0,1.2071,1.158;0,2.1055,1.7594;0,-1.2071,1.158;0,-2.1055,1.7594;0,-2.4158,-.5717;0,2.4158,-.5717;-1.2395,-.6554,-.8869;-2.0336,-1.2689,-1.2756;-1.2395,.6554,-.8869;-2.0336,1.2689,-1.2756;0,0,1.8283;0,0,2.9049; 2.3188849 2.2483407 1.9297710 (A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) 1 -347.799728503 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=120189712. 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= 8.11D+01 5.72D+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= 1.85D+01 1.04D+00. 27 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 8.40D-01 1.45D-01. 27 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 7.87D-03 1.45D-02. 27 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 7.20D-05 1.22D-03. 27 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 4.16D-07 9.85D-05. 25 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.68D-09 5.44D-06. 6 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 5.13D-12 3.51D-07. 3 vectors produced by pass 8 Test12= 1.40D-14 3.70D-09 XBig12= 1.56D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 196 with 27 vectors. Isotropic polarizability for W= 0.000000 74.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT463.100S Fri Mar 1 13:14:35 2024 -10.85799 -10.85798 -10.79908 -10.79906 -10.79598 -10.76998 -10.76997 -10.76859 -10.76859 -1.19458 -1.09708 -1.09022 -1.03584 -0.94199 -0.93917 -0.83531 -0.81021 -0.78951 -0.76498 -0.73644 -0.70419 -0.68841 -0.68272 -0.65840 -0.64581 -0.59568 -0.59227 -0.57237 -0.54666 -0.49043 -0.45797 -0.27099 -0.12243 -0.09435 -0.05992 -0.05093 0.00366 0.00635 0.04358 0.04598 0.06164 0.07157 0.07635 0.09042 0.11302 0.12228 0.14392 0.14492 0.19953 0.20072 0.22668 0.29868 0.30771 0.34413 0.37342 0.37624 0.40514 0.41859 0.42172 0.42747 0.48203 0.48635 0.50412 0.52868 0.53545 0.54724 0.55067 0.58745 0.59948 0.61722 0.61901 0.63494 0.63863 0.73971 0.74415 0.76003 0.76360 0.76918 0.78093 0.78196 0.78784 0.79196 0.82237 0.82840 0.86051 0.86680 0.88145 0.90065 1.00174 1.02670 1.03048 1.05522 1.09309 1.10165 1.21256 1.25391 1.31059 1.32895 1.34923 1.35548 1.37992 1.40530 1.52803 1.61102 1.61928 1.67356 1.68290 1.71719 1.72186 1.79137 1.79549 1.83724 1.85634 1.86391 1.89179 1.90519 1.91803 1.96905 2.02580 2.03827 2.10552 2.12813 2.14895 2.15431 2.22179 2.29159 2.31737 2.35895 2.36556 2.37563 2.39783 2.47177 2.49613 2.51904 2.56763 2.58076 2.58700 2.64001 2.75925 2.79777 2.85134 2.90304 2.99600 3.02287 4.05222 4.20123 4.20231 4.23237 4.32305 4.35482 4.42241 4.51109 4.71902 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 -0.116003 -0.328108 -0.328108 -0.116003 0.241836 0.241836 0.020849 0.268997 0.020849 0.268997 0.238876 0.238876 -0.116003 0.241836 -0.116003 0.241836 -0.154825 0.250266 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 0.125833 -0.089232 -0.089232 0.125833 0.289846 0.289846 0.125833 0.125833 0.095441 1.00000 59.241 0.000 93.981 0.000 0.000 70.087 72.397 -0.000 142.665 0.000 -0.000 85.560 -191.6380 -5.0581 -4.7075 -0.0004 -0.0003 -0.0002 2.7339 312.6343 381.2588 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|A1|A2|B2|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 -191.6380 312.6343 381.2588 388.3588 397.6947 445.0930 510.6605 537.4678 623.8846 731.0080 764.4447 811.1241 838.1719 848.1084 944.6837 946.7508 970.7906 975.3885 985.9231 1000.7347 1004.2250 1059.2326 1110.5874 1126.7445 1193.7894 1211.2140 1241.5528 1290.1058 1338.1074 1342.2783 1345.5478 1375.2059 1409.7492 1414.7122 1499.0923 1615.3788 1616.7518 1771.6570 1804.2646 3247.9481 3248.7010 3293.0229 3296.3945 3329.4118 3329.7448 3330.6560 3349.1822 3351.2573 2.2536 3.5999 4.5077 2.8820 1.7319 3.1544 2.9970 5.9828 6.2459 1.2391 1.6340 2.2177 4.8135 2.6541 3.5984 1.9474 2.8773 4.2617 2.8671 1.3331 1.7610 2.3553 1.5581 1.5654 1.0146 1.2372 1.2665 1.1565 1.4509 1.3685 1.3807 1.2355 1.4444 1.3158 1.4537 2.5028 3.5435 5.8664 6.7170 1.0887 1.0890 1.0908 1.0924 1.0863 1.0954 1.0874 1.1052 1.1065 0.0488 0.2073 0.3861 0.2561 0.1614 0.3682 0.4605 1.0183 1.4324 0.3901 0.5626 0.8597 1.9924 1.1248 1.8921 1.0284 1.5977 2.3889 1.6420 0.7866 1.0464 1.5570 1.1322 1.1709 0.8519 1.0694 1.1502 1.1341 1.5307 1.4527 1.4728 1.3766 1.6913 1.5516 1.9248 3.8479 5.4572 10.8488 12.8833 6.7665 6.7719 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