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)] RM062X 6-31G(d) FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq M062X/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/M062X/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq M062X/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=-55,140=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=-55/1,2,3 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) -0.00501 0.00655 0.00998 0.01245 0.01289 0.01475 0.01934 0.02289 0.02415 0.02552 0.03041 0.04529 0.04587 0.04612 0.05369 0.06774 0.08216 0.08235 0.09530 0.10221 0.10311 0.10383 0.10461 0.12300 0.13011 0.13245 0.15594 0.15747 0.18208 0.21572 0.23382 0.23843 0.27847 0.28409 0.35202 0.36519 0.36647 0.37025 0.37028 0.37887 0.38197 0.38216 0.38262 0.38277 0.41648 0.46806 0.56740 0.69438 D30 D16 D12 D34 D15 1 0.26615 0.26615 0.26615 0.26615 0.24069 D29 D11 D33 D46 D45 1 2 0.00009168 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 2.92348 2.48819 2.04836 2.79344 2.05788 2.92348 2.92348 2.79344 2.05788 2.92348 2.04836 2.05907 2.62241 2.05907 2.62241 2.04836 2.48819 2.04836 2.04939 2.05316 2.04825 2.18157 1.89682 1.93856 1.86615 1.92524 1.89682 1.93856 1.89682 1.93856 1.86615 1.92524 1.89682 1.93856 2.05316 2.18157 2.04825 2.05347 2.18535 2.04437 2.05347 2.18535 2.04437 2.04825 2.05316 2.18157 2.05316 2.04825 2.18157 2.13147 2.07586 2.07586 1.25851 -2.90365 -0.78607 -1.90375 0.21728 2.33486 0.00000 3.11919 -3.11919 -0.00000 2.12915 -1.01244 0.00000 3.14159 -2.12915 1.01244 0.78607 -2.33486 -1.25851 1.90375 2.90365 -0.21728 -1.25851 1.90375 2.90365 -0.21728 0.78607 -2.33486 -2.12915 1.01244 -0.00000 3.14159 2.12915 -1.01244 2.33486 -0.78607 -1.90375 1.25851 0.21728 -2.90365 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.11919 -3.11919 -0.00000 0.00003 0.00019 0.00002 0.00004 0.00002 0.00003 0.00003 0.00004 0.00002 0.00003 0.00002 0.00002 0.00014 0.00002 0.00014 0.00002 0.00019 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 0.00014 0.00021 0.00010 0.00014 0.00010 0.00014 0.00014 0.00014 0.00010 0.00014 0.00010 0.00009 0.00021 0.00009 0.00021 0.00010 0.00021 0.00010 0.00009 -0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00005 0.00002 -0.00001 0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00005 0.00002 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 -0.00006 0.00005 -0.00004 -0.00001 -0.00004 -0.00006 -0.00006 -0.00001 -0.00004 -0.00006 -0.00004 -0.00004 0.00005 -0.00004 0.00005 -0.00004 0.00005 -0.00004 -0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00004 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00008 0.00026 0.00006 0.00013 0.00006 0.00008 0.00008 0.00013 0.00006 0.00008 0.00006 0.00005 0.00026 0.00005 0.00026 0.00006 0.00026 0.00006 0.00004 -0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00006 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00006 -0.00002 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00003 -0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00004 0.00000 0.00006 0.00003 -0.00000 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 -0.00000 0.00000 -0.00004 -0.00003 -0.00000 0.00000 -0.00006 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00006 0.00003 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 2.92356 2.48845 2.04842 2.79356 2.05794 2.92356 2.92356 2.79356 2.05794 2.92356 2.04842 2.05912 2.62267 2.05912 2.62267 2.04842 2.48845 2.04842 2.04943 2.05316 2.04827 2.18155 1.89679 1.93857 1.86620 1.92522 1.89679 1.93857 1.89679 1.93857 1.86620 1.92522 1.89679 1.93857 2.05316 2.18155 2.04827 2.05350 2.18535 2.04434 2.05350 2.18535 2.04434 2.04827 2.05316 2.18155 2.05316 2.04827 2.18155 2.13143 2.07588 2.07588 1.25855 -2.90365 -0.78601 -1.90371 0.21727 2.33491 0.00000 3.11918 -3.11918 0.00000 2.12913 -1.01246 0.00000 3.14159 -2.12913 1.01246 0.78601 -2.33491 -1.25855 1.90371 2.90365 -0.21727 -1.25855 1.90371 2.90365 -0.21727 0.78601 -2.33491 -2.12913 1.01246 0.00000 3.14159 2.12913 -1.01246 2.33491 -0.78601 -1.90371 1.25855 0.21727 -2.90365 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11918 -3.11918 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000034 0.000234 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.019388e-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 1.547 1.3167 1.0839 1.4782 1.089 1.547 1.547 1.4782 1.089 1.547 1.0839 1.0896 1.3877 1.0896 1.3877 1.0839 1.3167 1.0839 1.0845 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 18 117.6377 117.356 124.9946 108.6798 111.0711 106.9222 110.308 108.6798 111.0711 108.6798 111.0711 106.9222 110.308 108.6798 111.0711 117.6377 124.9946 117.356 117.655 125.2113 117.1337 117.655 125.2113 117.1337 117.356 117.6377 124.9946 117.6377 117.356 124.9946 122.124 118.938 118.938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.1073 -166.3671 -45.0382 -109.0767 12.4489 133.7778 0.0 178.7163 -178.7163 0.0 121.9912 -58.0088 0.0 180.0 -121.9912 58.0088 45.0382 -133.7778 -72.1073 109.0767 166.3671 -12.4489 -72.1073 109.0767 166.3671 -12.4489 45.0382 -133.7778 -121.9912 58.0088 0.0 180.0 121.9912 -58.0088 133.7778 -45.0382 -109.0767 72.1073 12.4489 -166.3671 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7163 -178.7163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.80836 -10.80835 -10.75508 -10.75505 -10.75053 -10.72785 -10.72784 -10.72655 -10.72655 -1.17865 -1.08104 -1.07683 -1.02246 -0.93025 -0.92786 -0.82938 -0.80423 -0.78358 -0.75799 -0.73139 -0.69844 -0.68971 -0.67761 -0.65265 -0.64133 -0.59055 -0.58756 -0.57193 -0.55438 -0.49997 -0.47148 -0.27875 -0.13416 -0.10812 -0.07448 -0.05243 0.00385 0.00493 0.03463 0.03948 0.06119 0.07011 0.07110 0.08707 0.10325 0.10630 0.13257 0.13386 0.18532 0.18701 0.21466 0.28084 0.28595 0.32752 0.35439 0.35561 0.38213 0.39493 0.40011 0.40831 0.45492 0.46206 0.47506 0.50143 0.50524 0.52282 0.52629 0.55755 0.56860 0.59198 0.59340 0.60688 0.60907 0.70848 0.72233 0.73274 0.73847 0.74073 0.74871 0.75390 0.75870 0.76726 0.78988 0.79507 0.83117 0.83564 0.84821 0.87077 0.96205 0.98766 0.98828 1.01380 1.05479 1.06097 1.16476 1.20496 1.27235 1.28562 1.30267 1.30344 1.33684 1.35706 1.47198 1.55936 1.56206 1.61221 1.62284 1.65978 1.66400 1.72767 1.73255 1.76836 1.79001 1.80361 1.82914 1.83941 1.84130 1.88988 1.95387 1.96388 2.03090 2.05360 2.06861 2.07872 2.14046 2.20867 2.23452 2.27120 2.27903 2.28241 2.31144 2.37717 2.40466 2.42822 2.45487 2.48630 2.48973 2.54096 2.65380 2.68559 2.75064 2.78786 2.87373 2.91653 3.93174 4.07618 4.07901 4.11435 4.20117 4.23397 4.29957 4.38746 4.59061 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 -0.113820 -0.358803 -0.358803 -0.113820 0.251619 0.251619 0.010105 0.273302 0.010105 0.273302 0.248008 0.248008 -0.113820 0.251619 -0.113820 0.251619 -0.152446 0.256025 1.00000 0.0000 0.0000 2.0027 2.0027 -44.5957 -33.3532 -40.0484 -0.0000 0.0000 -0.0000 -5.2632 5.9792 -0.7160 -0.0000 0.0000 -0.0000 0.0000 0.0000 24.7025 -0.0000 -0.0000 -14.4668 -0.0000 0.0000 4.3597 0.0000 -265.1776 -325.5708 -361.9399 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -98.2315 -104.9007 -103.6230 -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:1.243,.6583,-.8888;0,1.376,-.3115;0,-1.376,-.3115;1.243,-.6583,-.8888;2.0397,1.28,-1.2808;2.0397,-1.28,-1.2808;0,1.2145,1.1579;0,2.1185,1.7661;0,-1.2145,1.1579;0,-2.1185,1.7661;0,-2.4325,-.5756;0,2.4325,-.5756;-1.243,-.6583,-.8888;-2.0397,-1.28,-1.2808;-1.243,.6583,-.8888;-2.0397,1.28,-1.2808;0,0,1.8294;0,0,2.9139; 0.000000 1.547037 0.000000 2.452920 2.751966 0.000000 1.316692 2.452920 1.547037 0.000000 1.083946 2.260398 3.486311 2.132050 0.000000 2.132050 3.486311 2.260398 1.083946 2.559976 0.000000 2.458320 1.478223 2.978157 3.039977 3.179983 4.041070 0.000000 3.275008 2.206263 4.065456 4.037898 3.761307 4.999428 1.089613 0.000000 3.039977 2.978157 1.478223 2.458320 4.041070 3.179983 2.428910 3.388034 0.000000 4.037898 4.065456 2.206263 3.275008 4.999428 3.761307 3.388034 4.237093 1.089613 0.000000 3.346073 3.817590 1.088985 2.188744 4.294205 2.446653 4.037930 5.118098 2.118590 2.362582 0.000000 2.188744 1.088985 3.817590 3.346073 2.446653 4.294205 2.118590 2.362582 4.037930 5.118098 4.864922 0.000000 2.813111 2.452920 1.547037 2.485943 3.832352 3.363959 3.039977 4.037898 2.458320 3.275008 2.188744 3.346073 0.000000 3.832352 3.486311 2.260398 3.363959 4.816160 4.079451 4.041070 4.999428 3.179983 3.761307 2.446653 4.294205 1.083946 0.000000 2.485943 1.547037 2.452920 2.813111 3.363959 3.832352 2.458320 3.275008 3.039977 4.037898 3.346073 2.188744 1.316692 2.132050 0.000000 3.363959 2.260398 3.486311 3.832352 4.079451 4.816160 3.179983 3.761307 4.041070 4.999428 4.294205 2.446653 2.132050 2.559976 1.083946 0.000000 3.060552 2.544899 2.544899 3.060552 3.933486 3.933486 1.387720 2.119492 1.387720 2.119492 3.420605 3.420605 3.060552 3.933486 3.060552 3.933486 0.000000 4.054479 3.506573 3.506573 4.054479 4.836778 4.836778 2.135012 2.409489 2.135012 2.409489 4.253573 4.253573 4.054479 4.836778 4.054479 4.836778 1.084488 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:1.243,.6583,-.8884;0,1.376,-.311;0,-1.376,-.311;1.243,-.6583,-.8884;2.0397,1.28,-1.2804;2.0397,-1.28,-1.2804;0,1.2145,1.1583;0,2.1185,1.7665;0,-1.2145,1.1583;0,-2.1185,1.7665;0,-2.4325,-.5751;0,2.4325,-.5751;-1.243,-.6583,-.8884;-2.0397,-1.28,-1.2804;-1.243,.6583,-.8884;-2.0397,1.28,-1.2804;0,0,1.8298;0,0,2.9143; 2.2956062 2.2397419 1.9148222 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=120229544. 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 1.06D-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= 1.83D-02 4.58D-02. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.02D-03 6.20D-03. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 2.48D-05 1.07D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.59D-07 9.48D-05. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.26D-09 6.61D-06. 24 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-11 8.58D-07. 11 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 6.47D-14 5.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 179 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 0.000623904 0.006553388 0.000074606 -0.000000000 0.001116518 -0.001032506 0.000000000 -0.001116518 -0.001032506 0.000623904 -0.006553388 0.000074606 0.001789067 0.001674017 -0.000883257 0.001789067 -0.001674017 -0.000883257 0.000000000 0.004079212 -0.001821398 0.000000000 0.001792134 0.001250955 0.000000000 -0.004079212 -0.001821398 0.000000000 -0.001792134 0.001250955 -0.000000000 -0.002360723 -0.000457001 -0.000000000 0.002360723 -0.000457001 -0.000623904 -0.006553388 0.000074606 -0.001789067 -0.001674017 -0.000883257 -0.000623904 0.006553388 0.000074606 -0.001789067 0.001674017 -0.000883257 -0.000000000 -0.000000000 0.005133974 0.000000000 -0.000000000 0.002220528 0.006553388 0.002346966 9 -347.855784182 PT820.600S Fri Mar 1 13:25:28 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 0.137799 -0.110794 -0.110794 0.137799 0.283407 0.283407 0.137799 0.137799 0.103579 1.00000 -10.80967 -10.80967 -10.75638 -10.75636 -10.75223 -10.72931 -10.72930 -10.72806 -10.72806 -1.17499 -1.07797 -1.07474 -1.01993 -0.92846 -0.92589 -0.82843 -0.80176 -0.78224 -0.75663 -0.72913 -0.69711 -0.68730 -0.67595 -0.65169 -0.64037 -0.58991 -0.58682 -0.57129 -0.55260 -0.49833 -0.47020 -0.27903 -0.13512 -0.10962 -0.07632 -0.05283 0.00323 0.00446 0.03310 0.03879 0.05972 0.06812 0.06902 0.08499 0.10124 0.10509 0.12981 0.13158 0.18323 0.18529 0.21303 0.27985 0.28419 0.32338 0.35454 0.35686 0.38368 0.39568 0.39886 0.40787 0.45411 0.45836 0.47323 0.50035 0.50320 0.52379 0.52417 0.55401 0.56554 0.59094 0.59268 0.60592 0.60697 0.71166 0.72109 0.73193 0.73861 0.73882 0.74590 0.75069 0.75607 0.76661 0.78681 0.79089 0.82961 0.83292 0.84693 0.86825 0.95845 0.98492 0.98588 1.01053 1.05343 1.05883 1.16243 1.20278 1.27112 1.28456 1.29995 1.30002 1.33522 1.35538 1.46958 1.55672 1.56121 1.60912 1.61691 1.65691 1.66095 1.72013 1.72837 1.76298 1.78429 1.79879 1.82305 1.83213 1.83467 1.88066 1.94811 1.95720 2.02225 2.04813 2.06427 2.07021 2.13106 2.19770 2.23214 2.26340 2.27003 2.27355 2.30150 2.36934 2.39938 2.42178 2.45056 2.48183 2.48244 2.53226 2.64487 2.67374 2.74252 2.77934 2.86101 2.90099 3.92319 4.06817 4.07519 4.10994 4.19842 4.23155 4.29570 4.38253 4.58294 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 -0.114617 -0.356719 -0.356719 -0.114617 0.251842 0.251842 0.009606 0.273391 0.009606 0.273391 0.247932 0.247932 -0.114617 0.251842 -0.114617 0.251842 -0.153696 0.256377 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 75.751 0.000 146.898 -0.000 -0.000 90.907 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 2.0184 2.0184 -44.6155 -33.2360 -40.0691 -0.0000 0.0000 0.0000 -5.3086 6.0709 -0.7622 -0.0000 0.0000 0.0000 -0.0000 -0.0000 25.1037 -0.0000 0.0000 -14.6473 -0.0000 -0.0000 4.3825 -0.0000 -267.0836 -327.7825 -363.5814 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -98.8641 -105.6726 -104.1804 -0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(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) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(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)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(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 -347.8557842 6.802E-9 5.068E-5 -3.9468378,4.513539,-0.5667012,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.794119 0.000009326 0.000154146 0.000001256 0.000000000 0.000017496 -0.000021395 0.000000000 -0.000017496 -0.000021395 0.000009326 -0.000154146 0.000001256 0.000017429 0.000015510 -0.000008761 0.000017429 -0.000015510 -0.000008761 0.000000000 0.000100852 -0.000038439 0.000000000 0.000015289 0.000010438 0.000000000 -0.000100852 -0.000038439 0.000000000 -0.000015289 0.000010438 -0.000000000 -0.000021419 -0.000003969 -0.000000000 0.000021419 -0.000003969 -0.000009326 -0.000154146 0.000001256 -0.000017429 -0.000015510 -0.000008761 -0.000009326 0.000154146 0.000001256 -0.000017429 0.000015510 -0.000008761 -0.000000000 0.000000000 0.000118315 0.000000000 0.000000000 0.000018437 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:1.243,.6583,-.8888;0,1.376,-.3115;0,-1.376,-.3115;1.243,-.6583,-.8888;2.0397,1.28,-1.2808;2.0397,-1.28,-1.2808;0,1.2145,1.1579;0,2.1185,1.7661;0,-1.2145,1.1579;0,-2.1185,1.7661;0,-2.4325,-.5756;0,2.4325,-.5756;-1.243,-.6583,-.8888;-2.0397,-1.28,-1.2808;-1.243,.6583,-.8888;-2.0397,1.28,-1.2808;0,0,1.8294;0,0,2.9139; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RM062X 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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:1.243,.6583,-.8888;0,1.376,-.3115;0,-1.376,-.3115;1.243,-.6583,-.8888;2.0397,1.28,-1.2808;2.0397,-1.28,-1.2808;0,1.2145,1.1579;0,2.1185,1.7661;0,-1.2145,1.1579;0,-2.1185,1.7661;0,-2.4325,-.5756;0,2.4325,-.5756;-1.243,-.6583,-.8888;-2.0397,-1.28,-1.2808;-1.243,.6583,-.8888;-2.0397,1.28,-1.2808;0,0,1.8294;0,0,2.9139; 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 1.547 1.3167 1.0839 1.4782 1.089 1.547 1.547 1.4782 1.089 1.547 1.0839 1.0896 1.3877 1.0896 1.3877 1.0839 1.3167 1.0839 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.6377 117.356 124.9946 108.6798 111.0711 106.9222 110.308 108.6798 111.0711 108.6798 111.0711 106.9222 110.308 108.6798 111.0711 117.6377 124.9946 117.356 117.655 125.2113 117.1337 117.655 125.2113 117.1337 117.356 117.6377 124.9946 117.6377 117.356 124.9946 122.124 118.938 118.938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00511 0.00646 0.00989 0.01238 0.01279 0.01458 0.01902 0.02260 0.02378 0.02529 0.03020 0.04499 0.04527 0.04581 0.05314 0.06676 0.08119 0.08121 0.09442 0.10166 0.10231 0.10307 0.10384 0.12169 0.12915 0.13136 0.15430 0.15613 0.18064 0.21110 0.22933 0.23364 0.27157 0.27684 0.34343 0.35836 0.35962 0.36409 0.36409 0.37283 0.37460 0.37495 0.37525 0.37540 0.39758 0.45260 0.54631 0.67488 D12 D16 D34 D30 D11 1 0.26616 0.26616 0.26616 0.26616 0.24054 D15 D33 D29 D46 D41 Angle between quadratic step and forces= 24.19 degrees. 1 2 0.00009305 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 2.92348 2.48819 2.04836 2.79344 2.05788 2.92348 2.92348 2.79344 2.05788 2.92348 2.04836 2.05907 2.62241 2.05907 2.62241 2.04836 2.48819 2.04836 2.04939 2.05316 2.04825 2.18157 1.89682 1.93856 1.86615 1.92524 1.89682 1.93856 1.89682 1.93856 1.86615 1.92524 1.89682 1.93856 2.05316 2.18157 2.04825 2.05347 2.18535 2.04437 2.05347 2.18535 2.04437 2.04825 2.05316 2.18157 2.05316 2.04825 2.18157 2.13147 2.07586 2.07586 1.25851 -2.90365 -0.78607 -1.90375 0.21728 2.33486 0.00000 3.11919 -3.11919 -0.00000 2.12915 -1.01244 0.00000 3.14159 -2.12915 1.01244 0.78607 -2.33486 -1.25851 1.90375 2.90365 -0.21728 -1.25851 1.90375 2.90365 -0.21728 0.78607 -2.33486 -2.12915 1.01244 -0.00000 3.14159 2.12915 -1.01244 2.33486 -0.78607 -1.90375 1.25851 0.21728 -2.90365 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.11919 -3.11919 -0.00000 0.00003 0.00019 0.00002 0.00004 0.00002 0.00003 0.00003 0.00004 0.00002 0.00003 0.00002 0.00002 0.00014 0.00002 0.00014 0.00002 0.00019 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 0.00008 0.00027 0.00006 0.00013 0.00006 0.00008 0.00008 0.00013 0.00006 0.00008 0.00006 0.00005 0.00026 0.00005 0.00026 0.00006 0.00027 0.00006 0.00004 -0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00006 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00006 -0.00002 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00003 -0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00004 0.00000 0.00006 0.00004 -0.00000 0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00006 -0.00005 -0.00004 -0.00004 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 0.00000 -0.00006 -0.00005 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00005 0.00006 0.00004 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00008 0.00027 0.00006 0.00013 0.00006 0.00008 0.00008 0.00013 0.00006 0.00008 0.00006 0.00005 0.00026 0.00005 0.00026 0.00006 0.00027 0.00006 0.00004 -0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00006 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00006 -0.00002 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00003 -0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00004 0.00000 0.00006 0.00004 -0.00000 0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00005 -0.00004 -0.00004 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 0.00000 -0.00006 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00006 0.00004 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 2.92356 2.48846 2.04842 2.79356 2.05794 2.92356 2.92356 2.79356 2.05794 2.92356 2.04842 2.05912 2.62267 2.05912 2.62267 2.04842 2.48846 2.04842 2.04943 2.05316 2.04827 2.18155 1.89679 1.93857 1.86621 1.92522 1.89679 1.93857 1.89679 1.93857 1.86621 1.92522 1.89679 1.93857 2.05316 2.18155 2.04827 2.05350 2.18535 2.04434 2.05350 2.18535 2.04434 2.04827 2.05316 2.18155 2.05316 2.04827 2.18155 2.13143 2.07588 2.07588 1.25855 -2.90365 -0.78601 -1.90371 0.21727 2.33491 0.00000 3.11918 -3.11918 0.00000 2.12913 -1.01246 0.00000 3.14159 -2.12913 1.01246 0.78601 -2.33491 -1.25855 1.90371 2.90365 -0.21727 -1.25855 1.90371 2.90365 -0.21727 0.78601 -2.33491 -2.12913 1.01246 0.00000 3.14159 2.12913 -1.01246 2.33491 -0.78601 -1.90371 1.25855 0.21727 -2.90365 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.11918 -3.11918 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000034 0.000239 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.039539e-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 1.547 1.3167 1.0839 1.4782 1.089 1.547 1.547 1.4782 1.089 1.547 1.0839 1.0896 1.3877 1.0896 1.3877 1.0839 1.3167 1.0839 1.0845 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 18 117.6377 117.356 124.9946 108.6798 111.0711 106.9222 110.308 108.6798 111.0711 108.6798 111.0711 106.9222 110.308 108.6798 111.0711 117.6377 124.9946 117.356 117.655 125.2113 117.1337 117.655 125.2113 117.1337 117.356 117.6377 124.9946 117.6377 117.356 124.9946 122.124 118.938 118.938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.1073 -166.3671 -45.0382 -109.0767 12.4489 133.7778 0.0 178.7163 -178.7163 0.0 121.9912 -58.0088 0.0 180.0 -121.9912 58.0088 45.0382 -133.7778 -72.1073 109.0767 166.3671 -12.4489 -72.1073 109.0767 166.3671 -12.4489 45.0382 -133.7778 -121.9912 58.0088 0.0 180.0 121.9912 -58.0088 133.7778 -45.0382 -109.0767 72.1073 12.4489 -166.3671 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7163 -178.7163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 421.0185882201 18 18 8 4.00e+00 60 F 0.000000 1.547037 0.000000 2.452920 2.751966 0.000000 1.316692 2.452920 1.547037 0.000000 1.083946 2.260398 3.486311 2.132050 0.000000 2.132050 3.486311 2.260398 1.083946 2.559976 0.000000 2.458320 1.478223 2.978157 3.039977 3.179983 4.041070 0.000000 3.275008 2.206263 4.065456 4.037898 3.761307 4.999428 1.089613 0.000000 3.039977 2.978157 1.478223 2.458320 4.041070 3.179983 2.428910 3.388034 0.000000 4.037898 4.065456 2.206263 3.275008 4.999428 3.761307 3.388034 4.237093 1.089613 0.000000 3.346073 3.817590 1.088985 2.188744 4.294205 2.446653 4.037930 5.118098 2.118590 2.362582 0.000000 2.188744 1.088985 3.817590 3.346073 2.446653 4.294205 2.118590 2.362582 4.037930 5.118098 4.864922 0.000000 2.813111 2.452920 1.547037 2.485943 3.832352 3.363959 3.039977 4.037898 2.458320 3.275008 2.188744 3.346073 0.000000 3.832352 3.486311 2.260398 3.363959 4.816160 4.079451 4.041070 4.999428 3.179983 3.761307 2.446653 4.294205 1.083946 0.000000 2.485943 1.547037 2.452920 2.813111 3.363959 3.832352 2.458320 3.275008 3.039977 4.037898 3.346073 2.188744 1.316692 2.132050 0.000000 3.363959 2.260398 3.486311 3.832352 4.079451 4.816160 3.179983 3.761307 4.041070 4.999428 4.294205 2.446653 2.132050 2.559976 1.083946 0.000000 3.060552 2.544899 2.544899 3.060552 3.933486 3.933486 1.387720 2.119492 1.387720 2.119492 3.420605 3.420605 3.060552 3.933486 3.060552 3.933486 0.000000 4.054479 3.506573 3.506573 4.054479 4.836778 4.836778 2.135012 2.409489 2.135012 2.409489 4.253573 4.253573 4.054479 4.836778 4.054479 4.836778 1.084488 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:1.243,.6583,-.8884;0,1.376,-.311;0,-1.376,-.311;1.243,-.6583,-.8884;2.0397,1.28,-1.2804;2.0397,-1.28,-1.2804;0,1.2145,1.1583;0,2.1185,1.7665;0,-1.2145,1.1583;0,-2.1185,1.7665;0,-2.4325,-.5751;0,2.4325,-.5751;-1.243,-.6583,-.8884;-2.0397,-1.28,-1.2804;-1.243,.6583,-.8884;-2.0397,1.28,-1.2804;0,0,1.8298;0,0,2.9143; 2.2956062 2.2397419 1.9148222 (A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(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 -347.855784182 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=120229544. 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= 8.54D+01 5.81D+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= 2.33D+01 1.24D+00. 27 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.17D+00 1.87D-01. 27 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.11D-02 1.28D-02. 27 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D-04 1.56D-03. 27 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 4.67D-07 1.03D-04. 27 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 2.53D-09 8.06D-06. 10 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 9.53D-12 3.84D-07. 3 vectors produced by pass 8 Test12= 1.40D-14 3.70D-09 XBig12= 3.67D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 202 with 27 vectors. Isotropic polarizability for W= 0.000000 77.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT669.500S Fri Mar 1 13:25:42 2024 -10.80967 -10.80967 -10.75638 -10.75636 -10.75223 -10.72931 -10.72930 -10.72806 -10.72806 -1.17499 -1.07797 -1.07474 -1.01993 -0.92846 -0.92589 -0.82843 -0.80176 -0.78224 -0.75663 -0.72913 -0.69711 -0.68730 -0.67595 -0.65169 -0.64037 -0.58991 -0.58682 -0.57129 -0.55260 -0.49833 -0.47020 -0.27903 -0.13512 -0.10962 -0.07632 -0.05283 0.00323 0.00446 0.03310 0.03879 0.05972 0.06812 0.06902 0.08499 0.10124 0.10509 0.12981 0.13158 0.18323 0.18529 0.21303 0.27985 0.28419 0.32338 0.35454 0.35686 0.38368 0.39568 0.39886 0.40787 0.45411 0.45836 0.47323 0.50035 0.50320 0.52379 0.52417 0.55401 0.56554 0.59094 0.59268 0.60592 0.60697 0.71166 0.72109 0.73193 0.73861 0.73882 0.74590 0.75069 0.75607 0.76661 0.78681 0.79089 0.82961 0.83292 0.84693 0.86825 0.95845 0.98492 0.98588 1.01053 1.05343 1.05883 1.16243 1.20278 1.27112 1.28456 1.29995 1.30002 1.33522 1.35538 1.46958 1.55672 1.56121 1.60912 1.61691 1.65691 1.66095 1.72013 1.72837 1.76298 1.78429 1.79879 1.82305 1.83213 1.83467 1.88066 1.94811 1.95720 2.02225 2.04813 2.06427 2.07021 2.13106 2.19770 2.23214 2.26340 2.27003 2.27355 2.30150 2.36934 2.39938 2.42178 2.45056 2.48183 2.48244 2.53226 2.64487 2.67374 2.74252 2.77934 2.86101 2.90099 3.92319 4.06817 4.07519 4.10994 4.19842 4.23155 4.29570 4.38253 4.58294 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 -0.114617 -0.356719 -0.356719 -0.114617 0.251842 0.251842 0.009605 0.273391 0.009605 0.273391 0.247932 0.247932 -0.114617 0.251842 -0.114617 0.251842 -0.153695 0.256377 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 0.137225 -0.108787 -0.108787 0.137225 0.282997 0.282997 0.137225 0.137225 0.102682 1.00000 61.675 0.000 96.515 -0.000 0.000 73.862 76.297 0.000 148.818 -0.000 -0.000 91.447 -217.2229 -11.4102 -0.0012 -0.0010 -0.0010 10.2454 11.6113 302.5937 369.1699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A2|B1|B2|A1|B1|A2|B2|A1|A2|B1|A1|B1|A1|B2|A1|B1|B2|A2|A2|B2|A1|B2|B1|A2|B1|A1|A1|B2|B2|A2|B1|A2|A1|B2|B2|A1|B2|B1|A1|B2|A1|A1|B2|A2|A1|B2|B1|A1 -217.2212 302.5935 369.1699 376.4570 384.2143 424.9762 480.6285 513.7221 602.5095 705.7939 741.4575 786.0715 818.6095 831.3872 909.6553 913.9441 928.3363 937.6232 960.2489 964.2238 968.1830 1038.6447 1075.4378 1086.0808 1148.1851 1164.8563 1210.8284 1248.0942 1275.7937 1282.1885 1286.4289 1314.0379 1361.1981 1362.0326 1448.9656 1573.2846 1581.1784 1730.1588 1763.0235 3184.5974 3185.2785 3214.1525 3216.7134 3256.4995 3257.0244 3257.8129 3275.7137 3277.8250 2.2430 3.6425 4.1601 2.9405 1.7417 3.1583 3.0986 6.0266 6.3709 1.2378 1.5897 2.2965 4.7099 2.6213 3.6070 1.9264 4.9012 2.9152 1.3702 1.6410 2.8412 2.4219 1.5354 1.5545 1.0152 1.1709 1.2897 1.1964 1.3154 1.3418 1.3413 1.2352 1.4665 1.3279 1.4933 2.7137 3.9625 6.1577 6.9944 1.0883 1.0887 1.0911 1.0924 1.0858 1.0950 1.0871 1.1058 1.1072 0.0624 0.1965 0.3340 0.2455 0.1515 0.3361 0.4217 0.9371 1.3626 0.3633 0.5149 0.8360 1.8596 1.0675 1.7585 0.9481 2.4886 1.5100 0.7444 0.8989 1.5691 1.5394 1.0462 1.0803 0.7886 0.9361 1.1141 1.0980 1.2614 1.2997 1.3078 1.2566 1.6010 1.4514 1.8471 3.9576 5.8370 10.8604 12.8090 6.5031 6.5083 6.6412 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