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)] RwB97XD 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq wB97XD/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/wB97XD/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq wB97XD/6-31G 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-58,140=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=-58/1,2,3 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) -0.00525 0.00678 0.00981 0.01236 0.01278 0.01469 0.01940 0.02292 0.02435 0.02558 0.03053 0.04636 0.04641 0.04748 0.05488 0.06961 0.08431 0.08480 0.09664 0.10481 0.10556 0.10639 0.10736 0.12581 0.13273 0.13465 0.15836 0.15962 0.18645 0.21506 0.23331 0.23764 0.27618 0.28344 0.34905 0.36420 0.36514 0.36903 0.36906 0.37733 0.38103 0.38128 0.38152 0.38167 0.41649 0.46478 0.56620 0.69225 D30 D34 D16 D12 D29 1 0.26629 0.26629 0.26629 0.26629 0.24017 D33 D15 D11 D45 D42 1 2 0.00008932 0.00000000 0.00000002 0.00000002 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 2.92171 2.48951 2.04747 2.79670 2.05860 2.92171 2.92171 2.79670 2.05860 2.92171 2.04747 2.05819 2.62136 2.05819 2.62136 2.04747 2.48951 2.04747 2.04964 2.05279 2.05036 2.17984 1.89726 1.93825 1.86645 1.92472 1.89726 1.93825 1.89726 1.93825 1.86645 1.92472 1.89726 1.93825 2.05279 2.17984 2.05036 2.05351 2.18476 2.04492 2.05351 2.18476 2.04492 2.05036 2.05279 2.17984 2.05279 2.05036 2.17984 2.13201 2.07559 2.07559 1.25882 -2.90389 -0.78666 -1.90306 0.21742 2.33464 0.00000 3.11964 -3.11964 -0.00000 2.12873 -1.01286 0.00000 3.14159 -2.12873 1.01286 0.78666 -2.33464 -1.25882 1.90306 2.90389 -0.21742 -1.25882 1.90306 2.90389 -0.21742 0.78666 -2.33464 -2.12873 1.01286 -0.00000 3.14159 2.12873 -1.01286 2.33464 -0.78666 -1.90306 1.25882 0.21742 -2.90389 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11964 -3.11964 -0.00000 0.00002 0.00021 0.00002 0.00007 0.00003 0.00002 0.00002 0.00007 0.00003 0.00002 0.00002 0.00001 0.00011 0.00001 0.00011 0.00002 0.00021 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00011 0.00024 0.00009 0.00020 0.00012 0.00011 0.00011 0.00020 0.00012 0.00011 0.00009 0.00008 0.00020 0.00008 0.00020 0.00009 0.00024 0.00009 0.00009 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00004 0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 0.00007 -0.00005 0.00003 -0.00004 -0.00009 -0.00009 0.00003 -0.00004 -0.00009 -0.00005 -0.00004 0.00001 -0.00004 0.00001 -0.00005 0.00007 -0.00005 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00031 0.00005 0.00023 0.00007 0.00003 0.00003 0.00023 0.00007 0.00003 0.00005 0.00004 0.00020 0.00004 0.00020 0.00005 0.00031 0.00005 0.00005 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00008 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00008 -0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 0.00005 0.00004 -0.00003 0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00004 0.00002 0.00003 -0.00005 -0.00004 0.00002 0.00003 -0.00005 -0.00005 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00005 0.00005 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 2.92174 2.48982 2.04751 2.79693 2.05867 2.92174 2.92174 2.79693 2.05867 2.92174 2.04751 2.05822 2.62156 2.05822 2.62156 2.04751 2.48982 2.04751 2.04969 2.05278 2.05040 2.17982 1.89723 1.93826 1.86653 1.92467 1.89723 1.93826 1.89723 1.93826 1.86653 1.92467 1.89723 1.93826 2.05278 2.17982 2.05040 2.05353 2.18475 2.04491 2.05353 2.18475 2.04491 2.05040 2.05278 2.17982 2.05278 2.05040 2.17982 2.13198 2.07560 2.07560 1.25887 -2.90391 -0.78661 -1.90302 0.21739 2.33469 0.00000 3.11964 -3.11964 0.00000 2.12869 -1.01290 0.00000 3.14159 -2.12869 1.01290 0.78661 -2.33469 -1.25887 1.90302 2.90391 -0.21739 -1.25887 1.90302 2.90391 -0.21739 0.78661 -2.33469 -2.12869 1.01290 0.00000 3.14159 2.12869 -1.01290 2.33469 -0.78661 -1.90302 1.25887 0.21739 -2.90391 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11964 -3.11964 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000035 0.000252 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.100057e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5461 1.3174 1.0835 1.4799 1.0894 1.5461 1.5461 1.4799 1.0894 1.5461 1.0835 1.0891 1.3872 1.0891 1.3872 1.0835 1.3174 1.0835 1.0846 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 18 117.6161 117.477 124.8956 108.705 111.0536 106.9396 110.2785 108.705 111.0536 108.705 111.0536 106.9396 110.2785 108.705 111.0536 117.6161 124.8956 117.477 117.6577 125.1773 117.1651 117.6577 125.1773 117.1651 117.477 117.6161 124.8956 117.6161 117.477 124.8956 122.1549 118.9226 118.9226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.1251 -166.3804 -45.0724 -109.0375 12.457 133.7651 0.0 178.7424 -178.7424 0.0 121.9672 -58.0328 0.0 180.0 -121.9672 58.0328 45.0724 -133.7651 -72.1251 109.0375 166.3804 -12.457 -72.1251 109.0375 166.3804 -12.457 45.0724 -133.7651 -121.9672 58.0328 0.0 180.0 121.9672 -58.0328 133.7651 -45.0724 -109.0375 72.1251 12.457 -166.3804 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7424 -178.7424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.55857 -10.55856 -10.50729 -10.50726 -10.50296 -10.47820 -10.47820 -10.47711 -10.47711 -1.17642 -1.08300 -1.07951 -1.02540 -0.94002 -0.93730 -0.84297 -0.81948 -0.79899 -0.77532 -0.74873 -0.71725 -0.71004 -0.69719 -0.67315 -0.66248 -0.61305 -0.60986 -0.59530 -0.57858 -0.52254 -0.49321 -0.24409 -0.09884 -0.07498 -0.04078 -0.01382 0.04278 0.04300 0.07294 0.07760 0.10149 0.10918 0.10942 0.12492 0.13989 0.14518 0.16822 0.16991 0.22438 0.22735 0.25534 0.32196 0.32392 0.36192 0.39486 0.39541 0.42230 0.43390 0.43709 0.44976 0.49385 0.49725 0.51278 0.53901 0.54377 0.56042 0.56347 0.59330 0.60606 0.63131 0.63224 0.64557 0.64662 0.74625 0.75276 0.76719 0.76879 0.78238 0.78241 0.78530 0.79076 0.79997 0.82487 0.83114 0.86833 0.87143 0.89119 0.91697 1.00760 1.03753 1.03895 1.06323 1.09173 1.11133 1.21247 1.25600 1.30087 1.31905 1.35143 1.35795 1.36770 1.39748 1.51176 1.59995 1.60048 1.65739 1.66668 1.70340 1.70401 1.77191 1.77568 1.81636 1.83674 1.83719 1.87539 1.88376 1.89021 1.94435 2.00293 2.01257 2.07842 2.10118 2.12424 2.13141 2.19512 2.26117 2.29771 2.32932 2.33599 2.33646 2.36698 2.44077 2.46624 2.48664 2.53232 2.54998 2.55155 2.60624 2.72213 2.75682 2.81787 2.86665 2.94903 2.98813 4.01026 4.15198 4.15426 4.19229 4.27478 4.30563 4.37169 4.46244 4.66034 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 -0.121955 -0.345913 -0.345913 -0.121955 0.253750 0.253750 0.004845 0.275000 0.004845 0.275000 0.248740 0.248740 -0.121955 0.253750 -0.121955 0.253750 -0.151732 0.259209 1.00000 0.0000 0.0000 2.0521 2.0521 -44.2175 -32.8668 -39.6012 -0.0000 0.0000 -0.0000 -5.3223 6.0284 -0.7061 -0.0000 0.0000 -0.0000 0.0000 -0.0000 24.9119 -0.0000 -0.0000 -14.4053 -0.0000 0.0000 4.4258 0.0000 -262.3679 -320.7919 -357.6133 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -97.0007 -103.7648 -102.0888 -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:1.2424,.6587,-.8893;0,1.3754,-.3119;0,-1.3754,-.3119;1.2424,-.6587,-.8893;2.0398,1.2785,-1.2814;2.0398,-1.2785,-1.2814;0,1.2141,1.1592;0,2.118,1.7669;0,-1.2141,1.1592;0,-2.118,1.7669;0,-2.4323,-.5759;0,2.4323,-.5759;-1.2424,-.6587,-.8893;-2.0398,-1.2785,-1.2814;-1.2424,.6587,-.8893;-2.0398,1.2785,-1.2814;0,0,1.8301;0,0,2.9147; 0.000000 1.546103 0.000000 2.452403 2.750772 0.000000 1.317393 2.452403 1.546103 0.000000 1.083472 2.260565 3.484832 2.131331 0.000000 2.131331 3.484832 2.260565 1.083472 2.557065 0.000000 2.459325 1.479948 2.978243 3.040937 3.181442 4.041148 0.000000 3.275392 2.207466 4.065130 4.038406 3.762648 4.998934 1.089145 0.000000 3.040937 2.978243 1.479948 2.459325 4.041148 3.181442 2.428295 3.387121 0.000000 4.038406 4.065130 2.207466 3.275392 4.998934 3.762648 3.387121 4.236039 1.089145 0.000000 3.346013 3.816807 1.089363 2.187981 4.292873 2.447399 4.038202 5.117992 2.120020 2.363762 0.000000 2.187981 1.089363 3.816807 3.346013 2.447399 4.292873 2.120020 2.363762 4.038202 5.117992 4.864562 0.000000 2.812359 2.452403 1.546103 2.484721 3.831373 3.363147 3.040937 4.038406 2.459325 3.275392 2.187981 3.346013 0.000000 3.831373 3.484832 2.260565 3.363147 4.814800 4.079672 4.041148 4.998934 3.181442 3.762648 2.447399 4.292873 1.083472 0.000000 2.484721 1.546103 2.452403 2.812359 3.363147 3.831373 2.459325 3.275392 3.040937 4.038406 3.346013 2.187981 1.317393 2.131331 0.000000 3.363147 2.260565 3.484832 3.831373 4.079672 4.814800 3.181442 3.762648 4.041148 4.998934 4.292873 2.447399 2.131331 2.557065 1.083472 0.000000 3.061410 2.545561 2.545561 3.061410 3.934053 3.934053 1.387162 2.118962 1.387162 2.118962 3.421223 3.421223 3.061410 3.934053 3.061410 3.934053 0.000000 4.055562 3.507539 3.507539 4.055562 4.837634 4.837634 2.134457 2.409050 2.134457 2.409050 4.254451 4.254451 4.055562 4.837634 4.055562 4.837634 1.084623 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:1.2424,.6587,-.8889;0,1.3754,-.3116;0,-1.3754,-.3116;1.2424,-.6587,-.8889;2.0398,1.2785,-1.281;2.0398,-1.2785,-1.281;0,1.2141,1.1596;0,2.118,1.7672;0,-1.2141,1.1596;0,-2.118,1.7672;0,-2.4323,-.5755;0,2.4323,-.5755;-1.2424,-.6587,-.8889;-2.0398,-1.2785,-1.281;-1.2424,.6587,-.8889;-2.0398,1.2785,-1.281;0,0,1.8305;0,0,2.9151; 2.2969370 2.2387996 1.9140275 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=173851347. 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= 6.51D-02 8.40D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.20D-02 3.50D-02. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 7.21D-04 5.72D-03. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 2.26D-05 1.15D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 3.10D-07 1.22D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 3.09D-09 9.37D-06. 24 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 2.58D-11 9.39D-07. 19 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-13 9.67D-08. 2 vectors produced by pass 8 Test12= 1.40D-14 3.70D-09 XBig12= 1.50D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 189 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 0.000520405 0.007818798 -0.000020243 0.000000000 0.000384514 -0.001831311 0.000000000 -0.000384514 -0.001831311 0.000520405 -0.007818798 -0.000020243 0.001609434 0.001341277 -0.000779366 0.001609434 -0.001341277 -0.000779366 0.000000000 0.003862469 -0.000393283 -0.000000000 0.001512591 0.001102450 0.000000000 -0.003862469 -0.000393283 0.000000000 -0.001512591 0.001102450 -0.000000000 -0.002565441 -0.000593036 -0.000000000 0.002565441 -0.000593036 -0.000520405 -0.007818798 -0.000020243 -0.001609434 -0.001341277 -0.000779366 -0.000520405 0.007818798 -0.000020243 -0.001609434 0.001341277 -0.000779366 -0.000000000 -0.000000000 0.004361133 0.000000000 0.000000000 0.002267666 0.007818798 0.002537828 10 -347.902552223 PT286.200S Fri Mar 1 16:03:44 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 0.131795 -0.097173 -0.097173 0.131795 0.279844 0.279844 0.131795 0.131795 0.107477 1.00000 -10.56019 -10.56018 -10.50864 -10.50862 -10.50478 -10.47952 -10.47952 -10.47849 -10.47849 -1.17301 -1.08049 -1.07741 -1.02294 -0.93876 -0.93524 -0.84214 -0.81734 -0.79779 -0.77395 -0.74689 -0.71595 -0.70782 -0.69533 -0.67241 -0.66164 -0.61288 -0.60884 -0.59487 -0.57727 -0.52075 -0.49185 -0.24467 -0.10006 -0.07636 -0.04276 -0.01426 0.04214 0.04245 0.07143 0.07713 0.09964 0.10676 0.10767 0.12273 0.13822 0.14400 0.16519 0.16701 0.22214 0.22550 0.25348 0.32036 0.32207 0.35761 0.39527 0.39678 0.42359 0.43499 0.43575 0.44934 0.49285 0.49397 0.51120 0.53806 0.54209 0.56039 0.56182 0.58939 0.60292 0.63017 0.63152 0.64463 0.64467 0.74955 0.75152 0.76533 0.76763 0.78015 0.78216 0.78245 0.78879 0.79914 0.82144 0.82669 0.86591 0.87042 0.89003 0.91433 1.00388 1.03591 1.03599 1.06057 1.09085 1.10892 1.21003 1.25414 1.29957 1.31836 1.34854 1.35427 1.36593 1.39544 1.51000 1.59692 1.59975 1.65447 1.66169 1.70023 1.70107 1.76507 1.77140 1.81087 1.83081 1.83252 1.86921 1.87630 1.88439 1.93594 1.99623 2.00538 2.06960 2.09584 2.12036 2.12258 2.18451 2.25039 2.29510 2.32140 2.32674 2.32850 2.35695 2.43260 2.46104 2.48034 2.52882 2.54293 2.54666 2.59695 2.71319 2.74518 2.80984 2.85789 2.93669 2.97221 4.00177 4.14458 4.15054 4.18757 4.27215 4.30409 4.36845 4.45776 4.65306 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 -0.122700 -0.343773 -0.343773 -0.122700 0.253735 0.253735 0.004660 0.275241 0.004660 0.275241 0.248601 0.248601 -0.122700 0.253735 -0.122700 0.253735 -0.153182 0.259584 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 69.005 0.000 129.388 0.000 0.000 81.644 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 2.0827 2.0827 -44.2455 -32.7693 -39.6026 -0.0000 0.0000 0.0000 -5.3730 6.1032 -0.7301 -0.0000 0.0000 0.0000 0.0000 0.0000 25.3616 -0.0000 0.0000 -14.5704 0.0000 -0.0000 4.5025 -0.0000 -264.0717 -322.9357 -359.5798 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -97.6554 -104.5507 -102.6491 0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(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)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(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) (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 -347.9025522 3.256E-9 5.655E-5 -3.994724,4.537545,-0.542821,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.8193929 0.000005411 0.000188987 0.000001620 -0.000000000 0.000001846 -0.000053883 0.000000000 -0.000001846 -0.000053883 0.000005411 -0.000188987 0.000001620 0.000012507 0.000012024 -0.000006266 0.000012507 -0.000012024 -0.000006266 -0.000000000 0.000078333 0.000005962 0.000000000 0.000011259 0.000008736 0.000000000 -0.000078333 0.000005962 0.000000000 -0.000011259 0.000008736 -0.000000000 -0.000026317 -0.000005570 -0.000000000 0.000026317 -0.000005570 -0.000005411 -0.000188987 0.000001620 -0.000012507 -0.000012024 -0.000006266 -0.000005411 0.000188987 0.000001620 -0.000012507 0.000012024 -0.000006266 -0.000000000 -0.000000000 0.000089181 0.000000000 -0.000000000 0.000018914 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:1.2424,.6587,-.8893;0,1.3754,-.3119;0,-1.3754,-.3119;1.2424,-.6587,-.8893;2.0398,1.2785,-1.2814;2.0398,-1.2785,-1.2814;0,1.2141,1.1592;0,2.118,1.7669;0,-1.2141,1.1592;0,-2.118,1.7669;0,-2.4323,-.5759;0,2.4323,-.5759;-1.2424,-.6587,-.8893;-2.0398,-1.2785,-1.2814;-1.2424,.6587,-.8893;-2.0398,1.2785,-1.2814;0,0,1.8301;0,0,2.9147; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RwB97XD 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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:1.2424,.6587,-.8893;0,1.3754,-.3119;0,-1.3754,-.3119;1.2424,-.6587,-.8893;2.0398,1.2785,-1.2814;2.0398,-1.2785,-1.2814;0,1.2141,1.1592;0,2.118,1.7669;0,-1.2141,1.1592;0,-2.118,1.7669;0,-2.4323,-.5759;0,2.4323,-.5759;-1.2424,-.6587,-.8893;-2.0398,-1.2785,-1.2814;-1.2424,.6587,-.8893;-2.0398,1.2785,-1.2814;0,0,1.8301;0,0,2.9147; 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 1.5461 1.3174 1.0835 1.4799 1.0894 1.5461 1.5461 1.4799 1.0894 1.5461 1.0835 1.0891 1.3872 1.0891 1.3872 1.0835 1.3174 1.0835 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.6161 117.477 124.8956 108.705 111.0536 106.9396 110.2785 108.705 111.0536 108.705 111.0536 106.9396 110.2785 108.705 111.0536 117.6161 124.8956 117.477 117.6577 125.1773 117.1651 117.6577 125.1773 117.1651 117.477 117.6161 124.8956 117.6161 117.477 124.8956 122.1549 118.9226 118.9226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.1251 -166.3804 -45.0724 -109.0375 12.457 133.7651 0.0 178.7424 -178.7424 0.0 121.9672 -58.0328 0.0 180.0 -121.9672 58.0328 45.0724 -133.7651 -72.1251 109.0375 166.3804 -12.457 -72.1251 109.0375 166.3804 -12.457 45.0724 -133.7651 -121.9672 58.0328 0.0 180.0 121.9672 -58.0328 133.7651 -45.0724 -109.0375 72.1251 12.457 -166.3804 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7424 -178.7424 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. -0.00539 0.00668 0.00971 0.01225 0.01263 0.01450 0.01915 0.02262 0.02405 0.02534 0.03035 0.04575 0.04609 0.04725 0.05428 0.06869 0.08337 0.08385 0.09602 0.10423 0.10490 0.10572 0.10668 0.12443 0.13161 0.13360 0.15707 0.15850 0.18474 0.21106 0.22967 0.23360 0.26980 0.27439 0.33889 0.35667 0.35768 0.36363 0.36370 0.37106 0.37461 0.37490 0.37512 0.37527 0.40008 0.45097 0.54354 0.67214 D12 D16 D34 D30 D11 1 0.26627 0.26627 0.26627 0.26627 0.24017 D15 D33 D29 D41 D46 Angle between quadratic step and forces= 29.10 degrees. 1 2 0.00009063 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 2.92171 2.48951 2.04747 2.79670 2.05860 2.92171 2.92171 2.79670 2.05860 2.92171 2.04747 2.05819 2.62136 2.05819 2.62136 2.04747 2.48951 2.04747 2.04964 2.05279 2.05036 2.17984 1.89726 1.93825 1.86645 1.92472 1.89726 1.93825 1.89726 1.93825 1.86645 1.92472 1.89726 1.93825 2.05279 2.17984 2.05036 2.05351 2.18476 2.04492 2.05351 2.18476 2.04492 2.05036 2.05279 2.17984 2.05279 2.05036 2.17984 2.13201 2.07559 2.07559 1.25882 -2.90389 -0.78666 -1.90306 0.21742 2.33464 0.00000 3.11964 -3.11964 -0.00000 2.12873 -1.01286 0.00000 3.14159 -2.12873 1.01286 0.78666 -2.33464 -1.25882 1.90306 2.90389 -0.21742 -1.25882 1.90306 2.90389 -0.21742 0.78666 -2.33464 -2.12873 1.01286 -0.00000 3.14159 2.12873 -1.01286 2.33464 -0.78666 -1.90306 1.25882 0.21742 -2.90389 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11964 -3.11964 0.00000 0.00002 0.00021 0.00002 0.00007 0.00003 0.00002 0.00002 0.00007 0.00003 0.00002 0.00002 0.00001 0.00011 0.00001 0.00011 0.00002 0.00021 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00032 0.00005 0.00024 0.00008 0.00002 0.00002 0.00024 0.00008 0.00002 0.00005 0.00004 0.00021 0.00004 0.00021 0.00005 0.00032 0.00005 0.00005 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00009 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00009 -0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 0.00005 0.00005 -0.00003 0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00004 -0.00004 -0.00000 -0.00000 0.00004 0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00003 -0.00005 -0.00005 0.00002 0.00003 -0.00005 -0.00005 0.00004 0.00004 -0.00000 -0.00000 -0.00004 -0.00004 0.00005 0.00005 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00032 0.00005 0.00024 0.00008 0.00002 0.00002 0.00024 0.00008 0.00002 0.00005 0.00004 0.00021 0.00004 0.00021 0.00005 0.00032 0.00005 0.00005 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00009 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00009 -0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 0.00005 0.00005 -0.00003 0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00003 -0.00005 -0.00005 0.00002 0.00003 -0.00005 -0.00005 0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00005 0.00005 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 2.92173 2.48983 2.04751 2.79693 2.05867 2.92173 2.92173 2.79693 2.05867 2.92173 2.04751 2.05822 2.62156 2.05822 2.62156 2.04751 2.48983 2.04751 2.04969 2.05277 2.05040 2.17982 1.89723 1.93826 1.86653 1.92467 1.89723 1.93826 1.89723 1.93826 1.86653 1.92467 1.89723 1.93826 2.05277 2.17982 2.05040 2.05353 2.18475 2.04491 2.05353 2.18475 2.04491 2.05040 2.05277 2.17982 2.05277 2.05040 2.17982 2.13198 2.07560 2.07560 1.25887 -2.90391 -0.78661 -1.90302 0.21739 2.33469 0.00000 3.11964 -3.11964 -0.00000 2.12869 -1.01290 0.00000 3.14159 -2.12869 1.01290 0.78661 -2.33469 -1.25887 1.90302 2.90391 -0.21739 -1.25887 1.90302 2.90391 -0.21739 0.78661 -2.33469 -2.12869 1.01290 0.00000 3.14159 2.12869 -1.01290 2.33469 -0.78661 -1.90302 1.25887 0.21739 -2.90391 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11964 -3.11964 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000035 0.000256 0.000091 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.123105e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5461 1.3174 1.0835 1.4799 1.0894 1.5461 1.5461 1.4799 1.0894 1.5461 1.0835 1.0891 1.3872 1.0891 1.3872 1.0835 1.3174 1.0835 1.0846 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 18 117.6161 117.477 124.8956 108.705 111.0536 106.9396 110.2785 108.705 111.0536 108.705 111.0536 106.9396 110.2785 108.705 111.0536 117.6161 124.8956 117.477 117.6577 125.1773 117.1651 117.6577 125.1773 117.1651 117.477 117.6161 124.8956 117.6161 117.477 124.8956 122.1549 118.9226 118.9226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.1251 -166.3804 -45.0724 -109.0375 12.457 133.7651 0.0 178.7424 -178.7424 0.0 121.9672 -58.0328 0.0 180.0 -121.9672 58.0328 45.0724 -133.7651 -72.1251 109.0375 166.3804 -12.457 -72.1251 109.0375 166.3804 -12.457 45.0724 -133.7651 -121.9672 58.0328 0.0 180.0 121.9672 -58.0328 133.7651 -45.0724 -109.0375 72.1251 12.457 -166.3804 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7424 -178.7424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d) (6D, 7F) 53 26 28 46 A1 A2 B1 B2 53 26 28 46 A1 A2 B1 B2 153 288 153 31 31 421.0110135364 18 18 8 4.00e+00 60 F 0.000000 1.546103 0.000000 2.452403 2.750772 0.000000 1.317393 2.452403 1.546103 0.000000 1.083472 2.260565 3.484832 2.131331 0.000000 2.131331 3.484832 2.260565 1.083472 2.557065 0.000000 2.459325 1.479948 2.978243 3.040937 3.181442 4.041148 0.000000 3.275392 2.207466 4.065130 4.038406 3.762648 4.998934 1.089145 0.000000 3.040937 2.978243 1.479948 2.459325 4.041148 3.181442 2.428295 3.387121 0.000000 4.038406 4.065130 2.207466 3.275392 4.998934 3.762648 3.387121 4.236039 1.089145 0.000000 3.346013 3.816807 1.089363 2.187981 4.292873 2.447399 4.038202 5.117992 2.120020 2.363762 0.000000 2.187981 1.089363 3.816807 3.346013 2.447399 4.292873 2.120020 2.363762 4.038202 5.117992 4.864562 0.000000 2.812359 2.452403 1.546103 2.484721 3.831373 3.363147 3.040937 4.038406 2.459325 3.275392 2.187981 3.346013 0.000000 3.831373 3.484832 2.260565 3.363147 4.814800 4.079672 4.041148 4.998934 3.181442 3.762648 2.447399 4.292873 1.083472 0.000000 2.484721 1.546103 2.452403 2.812359 3.363147 3.831373 2.459325 3.275392 3.040937 4.038406 3.346013 2.187981 1.317393 2.131331 0.000000 3.363147 2.260565 3.484832 3.831373 4.079672 4.814800 3.181442 3.762648 4.041148 4.998934 4.292873 2.447399 2.131331 2.557065 1.083472 0.000000 3.061410 2.545561 2.545561 3.061410 3.934053 3.934053 1.387162 2.118962 1.387162 2.118962 3.421223 3.421223 3.061410 3.934053 3.061410 3.934053 0.000000 4.055562 3.507539 3.507539 4.055562 4.837634 4.837634 2.134457 2.409050 2.134457 2.409050 4.254451 4.254451 4.055562 4.837634 4.055562 4.837634 1.084623 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:1.2424,.6587,-.8889;0,1.3754,-.3116;0,-1.3754,-.3116;1.2424,-.6587,-.8889;2.0398,1.2785,-1.281;2.0398,-1.2785,-1.281;0,1.2141,1.1596;0,2.118,1.7672;0,-1.2141,1.1596;0,-2.118,1.7672;0,-2.4323,-.5755;0,2.4323,-.5755;-1.2424,-.6587,-.8889;-2.0398,-1.2785,-1.281;-1.2424,.6587,-.8889;-2.0398,1.2785,-1.281;0,0,1.8305;0,0,2.9151; 2.2969370 2.2387996 1.9140275 (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)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(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) 1 -347.902552223 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=173851347. 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= 6.39D+01 4.79D+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= 1.36D+01 8.58D-01. 27 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 8.48D-01 1.79D-01. 27 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.17D-03 1.17D-02. 27 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.02D-04 1.83D-03. 27 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 6.65D-07 1.53D-04. 27 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 4.65D-09 1.36D-05. 17 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 2.45D-11 8.01D-07. 4 vectors produced by pass 8 Test12= 1.40D-14 3.70D-09 XBig12= 1.66D-13 7.26D-08. 2 vectors produced by pass 9 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.75D-15 Solved reduced A of dimension 212 with 27 vectors. Isotropic polarizability for W= 0.000000 76.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT239.600S Fri Mar 1 16:04:33 2024 -10.56019 -10.56018 -10.50864 -10.50862 -10.50478 -10.47952 -10.47952 -10.47849 -10.47849 -1.17301 -1.08049 -1.07741 -1.02294 -0.93876 -0.93524 -0.84214 -0.81734 -0.79779 -0.77395 -0.74689 -0.71595 -0.70782 -0.69533 -0.67241 -0.66164 -0.61288 -0.60884 -0.59487 -0.57727 -0.52075 -0.49185 -0.24467 -0.10006 -0.07636 -0.04276 -0.01426 0.04214 0.04245 0.07143 0.07713 0.09964 0.10676 0.10767 0.12273 0.13822 0.14400 0.16519 0.16701 0.22214 0.22550 0.25348 0.32036 0.32207 0.35761 0.39527 0.39678 0.42359 0.43499 0.43575 0.44934 0.49285 0.49397 0.51120 0.53806 0.54209 0.56039 0.56182 0.58939 0.60292 0.63017 0.63152 0.64463 0.64467 0.74955 0.75152 0.76533 0.76763 0.78015 0.78216 0.78245 0.78879 0.79914 0.82144 0.82669 0.86591 0.87042 0.89003 0.91433 1.00388 1.03591 1.03599 1.06057 1.09085 1.10892 1.21003 1.25414 1.29957 1.31836 1.34854 1.35427 1.36593 1.39544 1.51000 1.59692 1.59975 1.65447 1.66169 1.70023 1.70107 1.76507 1.77140 1.81087 1.83081 1.83252 1.86921 1.87630 1.88439 1.93594 1.99623 2.00538 2.06960 2.09584 2.12036 2.12258 2.18451 2.25039 2.29510 2.32140 2.32674 2.32850 2.35695 2.43260 2.46104 2.48034 2.52882 2.54293 2.54666 2.59695 2.71319 2.74518 2.80984 2.85789 2.93669 2.97221 4.00177 4.14458 4.15054 4.18757 4.27215 4.30409 4.36845 4.45776 4.65306 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 -0.122700 -0.343773 -0.343773 -0.122700 0.253735 0.253735 0.004660 0.275241 0.004660 0.275241 0.248601 0.248601 -0.122700 0.253735 -0.122700 0.253735 -0.153182 0.259584 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 0.131035 -0.095172 -0.095172 0.131035 0.279901 0.279901 0.131035 0.131035 0.106402 1.00000 61.027 0.000 95.393 -0.000 -0.000 73.093 69.420 0.000 130.933 0.000 0.000 82.060 -222.9376 -0.0006 -0.0006 -0.0005 6.4571 13.9768 26.1136 304.6149 373.6537 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|B1|A1|B2|A2|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|A1|A2|B2|B1|A1 -222.9362 304.6147 373.6536 378.1626 390.9646 427.4922 474.1197 524.0821 606.4910 703.6459 739.3993 786.7005 818.6473 830.5287 915.4581 917.9431 940.3365 940.5723 957.7362 962.6492 967.1544 1038.0120 1076.0125 1087.6585 1165.4656 1178.4139 1219.0739 1265.5928 1293.8029 1298.8544 1299.5561 1328.4061 1369.6609 1371.3269 1456.8925 1574.3069 1588.9546 1728.7811 1761.6990 3176.5873 3177.4147 3211.2380 3214.3245 3249.6224 3255.6182 3256.8212 3275.8048 3277.9612 2.2369 3.5821 4.0319 2.8791 1.7410 3.1484 3.1259 6.1077 6.4499 1.2371 1.5854 2.2680 4.8411 2.6544 1.9549 3.7168 3.8605 2.7667 1.4115 1.8275 2.8778 2.4976 1.5517 1.5660 1.0147 1.1907 1.3049 1.2025 1.3122 1.3426 1.3316 1.2325 1.4418 1.3197 1.4720 2.5724 3.8445 6.0130 6.8428 1.0883 1.0889 1.0906 1.0924 1.0955 1.0859 1.0871 1.1060 1.1074 0.0655 0.1958 0.3317 0.2426 0.1568 0.3390 0.4140 0.9884 1.3978 0.3609 0.5107 0.8270 1.9115 1.0787 0.9653 1.8452 2.0112 1.4421 0.7628 0.9978 1.5860 1.5855 1.0585 1.0915 0.8120 0.9742 1.1426 1.1348 1.2942 1.3345 1.3250 1.2815 1.5936 1.4622 1.8408 3.7564 5.7189 10.5882 12.5126 6.4702 6.4770 6.6260 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