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 31 171 (5D, 7F) def2SVP 15 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] C2V[C2(CH),SGV(C4H4),X(C4H4)] RmPW1PW91 def2SVP FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq mpw1pw91/def2SVP 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/bench/mpw1pw91/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq mpw1pw91/def 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=43,7=101,11=2,25=1,30=1,71=2,74=-7,140=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=43,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 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 61 31 34 54 A1 A2 B1 B2 57 30 33 51 A1 A2 B1 B2 288 180 422.5578090476 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) -0.00684 0.00697 0.00867 0.01235 0.01276 0.01481 0.01951 0.02319 0.02437 0.02551 0.02943 0.04312 0.04493 0.04585 0.05292 0.06689 0.08114 0.08187 0.09411 0.09982 0.10096 0.10143 0.10243 0.12095 0.12740 0.12929 0.15092 0.15178 0.18156 0.21261 0.22953 0.23553 0.27542 0.28554 0.35398 0.37276 0.37364 0.37868 0.38012 0.38736 0.38936 0.39161 0.39226 0.39233 0.42464 0.46818 0.56627 0.69479 D30 D34 D16 D12 D29 1 0.26917 0.26917 0.26917 0.26917 0.23352 D15 D11 D33 D46 D45 1 2 0.00021709 0.00000001 0.00000003 0.00000003 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 2.91441 2.49435 2.06103 2.78944 2.06783 2.91441 2.91441 2.78944 2.06783 2.91441 2.06103 2.07080 2.62478 2.07080 2.62478 2.06103 2.49435 2.06103 2.06142 2.05377 2.05292 2.17632 1.89809 1.93892 1.86421 1.92396 1.89809 1.93892 1.89809 1.93892 1.86421 1.92396 1.89809 1.93892 2.05377 2.17632 2.05292 2.05737 2.18193 2.04388 2.05737 2.18193 2.04388 2.05292 2.05377 2.17632 2.05377 2.05292 2.17632 2.13556 2.07381 2.07381 1.25906 -2.90363 -0.78662 -1.90183 0.21867 2.33568 0.00000 3.12080 -3.12080 -0.00000 2.12961 -1.01198 0.00000 3.14159 -2.12961 1.01198 0.78662 -2.33568 -1.25906 1.90183 2.90363 -0.21867 -1.25906 1.90183 2.90363 -0.21867 0.78662 -2.33568 -2.12961 1.01198 -0.00000 3.14159 2.12961 -1.01198 2.33568 -0.78662 -1.90183 1.25906 0.21867 -2.90363 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.12080 -3.12080 0.00000 -0.00000 0.00038 0.00021 0.00001 0.00015 -0.00000 -0.00000 0.00001 0.00015 -0.00000 0.00021 0.00017 0.00019 0.00017 0.00019 0.00021 0.00038 0.00021 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00051 0.00051 0.00013 0.00043 -0.00001 -0.00001 0.00013 0.00043 -0.00001 0.00051 0.00046 0.00041 0.00046 0.00041 0.00051 0.00051 0.00051 0.00046 0.00001 0.00009 -0.00011 -0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00003 0.00001 -0.00011 0.00009 0.00013 -0.00008 -0.00006 0.00013 -0.00008 -0.00006 0.00009 0.00001 -0.00011 0.00001 0.00009 -0.00011 0.00006 -0.00003 -0.00003 0.00006 -0.00001 0.00007 0.00009 0.00002 0.00010 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00010 -0.00006 -0.00009 0.00001 -0.00002 -0.00006 -0.00009 0.00001 -0.00002 -0.00007 -0.00010 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00010 0.00007 0.00009 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00003 -0.00008 -0.00002 -0.00004 -0.00004 -0.00008 -0.00002 -0.00004 0.00003 -0.00001 -0.00006 -0.00001 -0.00006 0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00003 -0.00002 0.00003 -0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00002 0.00001 -0.00004 -0.00000 0.00003 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00005 0.00055 0.00054 0.00005 0.00041 -0.00005 -0.00005 0.00005 0.00041 -0.00005 0.00054 0.00046 0.00035 0.00046 0.00035 0.00054 0.00055 0.00054 0.00045 -0.00000 0.00008 -0.00007 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00007 0.00008 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00008 -0.00000 -0.00007 -0.00000 0.00008 -0.00007 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00003 0.00009 0.00005 0.00008 0.00000 0.00006 -0.00006 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00008 -0.00004 -0.00009 -0.00000 -0.00005 -0.00004 -0.00009 -0.00000 -0.00005 -0.00003 -0.00008 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00008 0.00003 0.00009 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 2.91436 2.49491 2.06157 2.78949 2.06824 2.91436 2.91436 2.78949 2.06824 2.91436 2.06157 2.07125 2.62513 2.07125 2.62513 2.06157 2.49491 2.06157 2.06187 2.05377 2.05300 2.17624 1.89808 1.93892 1.86424 1.92394 1.89808 1.93892 1.89808 1.93892 1.86424 1.92394 1.89808 1.93892 2.05377 2.17624 2.05300 2.05745 2.18190 2.04384 2.05745 2.18190 2.04384 2.05300 2.05377 2.17624 2.05377 2.05300 2.17624 2.13558 2.07380 2.07380 1.25910 -2.90362 -0.78659 -1.90174 0.21872 2.33576 0.00000 3.12085 -3.12085 0.00000 2.12959 -1.01200 0.00000 3.14159 -2.12959 1.01200 0.78659 -2.33576 -1.25910 1.90174 2.90362 -0.21872 -1.25910 1.90174 2.90362 -0.21872 0.78659 -2.33576 -2.12959 1.01200 0.00000 3.14159 2.12959 -1.01200 2.33576 -0.78659 -1.90174 1.25910 0.21872 -2.90362 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12085 -3.12085 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000379 0.000080 0.000644 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.796919e-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 1.5422 1.32 1.0907 1.4761 1.0942 1.5422 1.5422 1.4761 1.0942 1.5422 1.0907 1.0958 1.389 1.0958 1.389 1.0907 1.32 1.0907 1.0909 -DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002 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 18 117.6723 117.6236 124.6939 108.7523 111.0917 106.8114 110.235 108.7523 111.0917 108.7523 111.0917 106.8114 110.235 108.7523 111.0917 117.6723 124.6939 117.6236 117.8788 125.0155 117.1057 117.8788 125.0155 117.1057 117.6236 117.6723 124.6939 117.6723 117.6236 124.6939 122.3589 118.8206 118.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.1388 -166.3655 -45.0697 -108.9668 12.5289 133.8247 0.0 178.8086 -178.8086 0.0 122.0176 -57.9824 0.0 180.0 -122.0176 57.9824 45.0697 -133.8247 -72.1388 108.9668 166.3655 -12.5289 -72.1388 108.9668 166.3655 -12.5289 45.0697 -133.8247 -122.0176 57.9824 0.0 180.0 122.0176 -57.9824 133.8247 -45.0697 -108.9668 72.1388 12.5289 -166.3655 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8086 -178.8086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.50739 -10.50737 -10.46111 -10.46099 -10.45431 -10.43193 -10.43191 -10.43091 -10.43088 -1.10082 -1.00580 -1.00187 -0.94935 -0.86371 -0.86207 -0.76988 -0.74838 -0.72689 -0.70619 -0.68049 -0.65028 -0.64669 -0.63281 -0.60695 -0.59750 -0.55060 -0.54758 -0.53639 -0.52049 -0.46392 -0.43539 -0.31698 -0.17846 -0.15560 -0.12440 -0.10638 -0.06395 -0.05916 -0.03015 -0.02468 -0.00942 0.00357 0.00436 0.02874 0.03388 0.04797 0.06367 0.07454 0.11457 0.12865 0.13692 0.19903 0.21390 0.23511 0.23705 0.24762 0.25057 0.25965 0.27106 0.28561 0.34383 0.36628 0.36685 0.38249 0.38629 0.41859 0.41891 0.43002 0.44323 0.44915 0.45535 0.46986 0.48797 0.48993 0.49713 0.49798 0.52442 0.52773 0.53714 0.54126 0.55460 0.56424 0.56654 0.58429 0.59559 0.60421 0.61021 0.63105 0.69011 0.69896 0.70910 0.70915 0.79786 0.86903 0.88647 0.97321 1.05829 1.08769 1.09966 1.10258 1.11463 1.12946 1.20180 1.29495 1.38336 1.39223 1.41231 1.42729 1.44186 1.45562 1.49351 1.50905 1.53725 1.54927 1.55272 1.56046 1.57908 1.59695 1.61996 1.63513 1.63953 1.64491 1.66357 1.70102 1.70272 1.76898 1.77145 1.79091 1.79303 1.81381 1.83895 1.84023 1.86438 1.86961 1.88010 1.90144 1.91542 1.92160 1.92975 1.94798 2.00422 2.00506 2.07133 2.11803 2.16734 2.18378 2.20642 2.20860 2.27416 2.31438 2.35896 2.36206 2.37530 2.39852 2.48364 2.55281 2.58637 2.60925 2.61926 2.63182 2.63890 2.67049 2.68462 2.77266 2.79735 2.83431 2.87360 2.90971 3.11896 3.21990 3.29133 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 0.004737 -0.075364 -0.075364 0.004737 0.098997 0.098997 0.110749 0.117346 0.110749 0.117346 0.087180 0.087180 0.004737 0.098997 0.004737 0.098997 0.008592 0.096650 1.00000 0.0000 0.0000 1.9403 1.9403 -44.9333 -33.7397 -40.2994 0.0000 0.0000 -0.0000 -5.2758 5.9178 -0.6420 0.0000 0.0000 -0.0000 0.0000 0.0000 24.2596 -0.0000 0.0000 -13.8979 0.0000 0.0000 4.0595 0.0000 -268.9740 -326.4729 -364.4861 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -98.7890 -105.6824 -104.5487 -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:1.2382,.66,-.8876;0,1.3762,-.3111;0,-1.3762,-.3111;1.2382,-.66,-.8876;2.0431,1.2808,-1.2829;2.0431,-1.2808,-1.2829;0,1.2169,1.1563;0,2.1246,1.7703;0,-1.2169,1.1563;0,-2.1246,1.7703;0,-2.4378,-.5766;0,2.4378,-.5766;-1.2382,-.66,-.8876;-2.0431,-1.2808,-1.2829;-1.2382,.66,-.8876;-2.0431,1.2808,-1.2829;0,0,1.8259;0,0,2.9168; 0.000000 1.542242 0.000000 2.451856 2.752433 0.000000 1.319956 2.451856 1.542242 0.000000 1.090650 2.264471 3.489739 2.137903 0.000000 2.137903 3.489739 2.264471 1.090650 2.561533 0.000000 2.453794 1.476109 2.979584 3.038698 3.182509 4.045091 0.000000 3.277609 2.211889 4.072857 4.043700 3.769402 5.009283 1.095818 0.000000 3.038698 2.979584 1.476109 2.453794 4.045091 3.182509 2.433855 3.397471 0.000000 4.043700 4.072857 2.211889 3.277609 5.009283 3.769402 3.397471 4.249224 1.095818 0.000000 3.350522 3.823219 1.094247 2.188719 4.301257 2.451924 4.044747 5.130624 2.119811 2.367698 0.000000 2.188719 1.094247 3.823219 3.350522 2.451924 4.301257 2.119811 2.367698 4.044747 5.130624 4.875550 0.000000 2.806268 2.451856 1.542242 2.476460 3.832773 3.362892 3.038698 4.043700 2.453794 3.277609 2.188719 3.350522 0.000000 3.832773 3.489739 2.264471 3.362892 4.822777 4.086286 4.045091 5.009283 3.182509 3.769402 2.451924 4.301257 1.090650 0.000000 2.476460 1.542242 2.451856 2.806268 3.362892 3.832773 2.453794 3.277609 3.038698 4.043700 3.350522 2.188719 1.319956 2.137903 0.000000 3.362892 2.264471 3.489739 3.832773 4.086286 4.822777 3.182509 3.769402 4.045091 5.009283 4.301257 2.451924 2.137903 2.561533 1.090650 0.000000 3.054830 2.541857 2.541857 3.054830 3.934401 3.934401 1.388974 2.125341 1.388974 2.125341 3.422706 3.422706 3.054830 3.934401 3.054830 3.934401 0.000000 4.054884 3.509057 3.509057 4.054884 4.842728 4.842728 2.140105 2.414213 2.140105 2.414213 4.259874 4.259874 4.054884 4.842728 4.054884 4.842728 1.090856 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:1.2382,.66,-.8871;0,1.3762,-.3106;0,-1.3762,-.3106;1.2382,-.66,-.8871;2.0431,1.2808,-1.2824;2.0431,-1.2808,-1.2824;0,1.2169,1.1568;0,2.1246,1.7708;0,-1.2169,1.1568;0,-2.1246,1.7708;0,-2.4378,-.5761;0,2.4378,-.5761;-1.2382,-.66,-.8871;-2.0431,-1.2808,-1.2824;-1.2382,.66,-.8871;-2.0431,1.2808,-1.2824;0,0,1.8264;0,0,2.9173; 2.2969981 2.2475615 1.9141081 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. : IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(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)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B2)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A2)|(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=160452875. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 1.61D-14 3.70D-09 XBig12= 1.22D-01 1.61D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.61D-14 3.70D-09 XBig12= 3.29D-02 7.16D-02. 24 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 2.89D-03 9.43D-03. 24 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 5.66D-05 1.84D-03. 24 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 5.65D-07 1.29D-04. 24 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 2.86D-09 7.26D-06. 20 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 7.39D-12 3.40D-07. 6 vectors produced by pass 7 Test12= 1.61D-14 3.70D-09 XBig12= 1.61D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 170 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 -0.005305576 0.008888063 0.002582222 0.000000000 -0.005060396 0.000146711 -0.000000000 0.005060396 0.000146711 -0.005305576 -0.008888063 0.002582222 0.005584577 0.004317878 -0.002732738 0.005584577 -0.004317878 -0.002732738 -0.000000000 0.002522090 -0.006051178 0.000000000 0.005501481 0.003859400 -0.000000000 -0.002522090 -0.006051178 -0.000000000 -0.005501481 0.003859400 0.000000000 -0.005934913 -0.001215693 0.000000000 0.005934913 -0.001215693 0.005305576 -0.008888063 0.002582222 -0.005584577 -0.004317878 -0.002732738 0.005305576 0.008888063 0.002582222 -0.005584577 0.004317878 -0.002732738 -0.000000000 -0.000000000 0.000284330 0.000000000 -0.000000000 0.006839255 0.008888063 0.004372157 10 -347.686605720 PT711.200S Fri Mar 1 01:34:19 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 0.103735 0.011815 0.011815 0.103735 0.228094 0.228094 0.103735 0.103735 0.105242 1.00000 -10.50941 -10.50939 -10.46229 -10.46216 -10.45662 -10.43382 -10.43381 -10.43289 -10.43286 -1.09815 -1.00245 -1.00086 -0.94587 -0.86175 -0.85942 -0.76844 -0.74506 -0.72472 -0.70410 -0.67724 -0.64913 -0.64495 -0.62921 -0.60485 -0.59605 -0.55071 -0.54519 -0.53601 -0.51856 -0.46189 -0.43305 -0.31758 -0.18013 -0.15712 -0.12639 -0.10844 -0.06573 -0.06097 -0.03170 -0.02483 -0.01110 0.00142 0.00259 0.02580 0.03227 0.04827 0.06354 0.07246 0.11288 0.12618 0.13400 0.19918 0.21021 0.23332 0.23837 0.24655 0.25137 0.26062 0.26694 0.28636 0.34194 0.36466 0.36596 0.38090 0.38195 0.41778 0.42029 0.42692 0.43855 0.44848 0.45065 0.46876 0.48371 0.48769 0.49368 0.49649 0.52214 0.52296 0.53426 0.54129 0.55027 0.56172 0.56214 0.58292 0.59338 0.60283 0.61146 0.62874 0.68442 0.69414 0.70120 0.70155 0.79627 0.86784 0.88396 0.97152 1.05826 1.08631 1.09743 1.09900 1.11315 1.12584 1.19964 1.28979 1.37875 1.39123 1.40868 1.42181 1.43950 1.45700 1.48888 1.50558 1.53269 1.54543 1.54770 1.55333 1.57579 1.59009 1.61648 1.62981 1.63552 1.63820 1.65795 1.69581 1.69860 1.76219 1.76437 1.78031 1.78712 1.80566 1.83206 1.83611 1.85725 1.86272 1.87390 1.89799 1.90892 1.91775 1.91826 1.94132 1.98964 1.99238 2.06069 2.10748 2.15820 2.17184 2.19524 2.19564 2.26318 2.30156 2.34844 2.35271 2.36349 2.38440 2.47565 2.53608 2.57574 2.59532 2.59813 2.61550 2.62759 2.65396 2.66594 2.75327 2.77963 2.81820 2.85843 2.89085 3.08982 3.19429 3.26521 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 -0.001956 -0.081161 -0.081161 -0.001956 0.105224 0.105224 0.107934 0.123162 0.107934 0.123162 0.092413 0.092413 -0.001956 0.105224 -0.001956 0.105224 -0.000570 0.102798 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 93.684 0.000 183.796 -0.000 -0.000 114.818 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 1.9669 1.9669 -44.9810 -33.5810 -40.3477 -0.0000 -0.0000 -0.0000 -5.3445 6.0556 -0.7111 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 24.7754 0.0000 0.0000 -14.1967 0.0000 -0.0000 4.2224 0.0000 -269.7271 -329.3920 -365.9314 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -99.4971 -106.2056 -104.9919 -0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(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 -347.6866057 8.371E-9 1.2E-4 -3.9734766,4.5021952,-0.5287186,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.7738263 -0.000157160 0.000253667 0.000074015 0.000000000 -0.000132521 0.000025317 0.000000000 0.000132521 0.000025317 -0.000157160 -0.000253667 0.000074015 0.000153101 0.000121024 -0.000073948 0.000153101 -0.000121024 -0.000073948 0.000000000 0.000030213 -0.000168656 0.000000000 0.000140609 0.000094504 0.000000000 -0.000030213 -0.000168656 0.000000000 -0.000140609 0.000094504 -0.000000000 -0.000144670 -0.000033980 -0.000000000 0.000144670 -0.000033980 0.000157160 -0.000253667 0.000074015 -0.000153101 -0.000121024 -0.000073948 0.000157160 0.000253667 0.000074015 -0.000153101 0.000121024 -0.000073948 -0.000000000 0.000000000 -0.000005180 0.000000000 -0.000000000 0.000170540 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:1.2382,.66,-.8876;0,1.3762,-.3111;0,-1.3762,-.3111;1.2382,-.66,-.8876;2.0431,1.2808,-1.2829;2.0431,-1.2808,-1.2829;0,1.2169,1.1563;0,2.1246,1.7703;0,-1.2169,1.1563;0,-2.1246,1.7703;0,-2.4378,-.5766;0,2.4378,-.5766;-1.2382,-.66,-.8876;-2.0431,-1.2808,-1.2829;-1.2382,.66,-.8876;-2.0431,1.2808,-1.2829;0,0,1.8259;0,0,2.9168; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RmPW1PW91 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/def2SVP 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:1.2382,.66,-.8876;0,1.3762,-.3111;0,-1.3762,-.3111;1.2382,-.66,-.8876;2.0431,1.2808,-1.2829;2.0431,-1.2808,-1.2829;0,1.2169,1.1563;0,2.1246,1.7703;0,-1.2169,1.1563;0,-2.1246,1.7703;0,-2.4378,-.5766;0,2.4378,-.5766;-1.2382,-.66,-.8876;-2.0431,-1.2808,-1.2829;-1.2382,.66,-.8876;-2.0431,1.2808,-1.2829;0,0,1.8259;0,0,2.9168; 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 1.5422 1.32 1.0907 1.4761 1.0942 1.5422 1.5422 1.4761 1.0942 1.5422 1.0907 1.0958 1.389 1.0958 1.389 1.0907 1.32 1.0907 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.6723 117.6236 124.6939 108.7523 111.0917 106.8114 110.235 108.7523 111.0917 108.7523 111.0917 106.8114 110.235 108.7523 111.0917 117.6723 124.6939 117.6236 117.8788 125.0155 117.1057 117.8788 125.0155 117.1057 117.6236 117.6723 124.6939 117.6723 117.6236 124.6939 122.3589 118.8206 118.8206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.1388 -166.3655 -45.0697 -108.9668 12.5289 133.8247 0.0 178.8086 -178.8086 0.0 122.0176 -57.9824 0.0 180.0 -122.0176 57.9824 45.0697 -133.8247 -72.1388 108.9668 166.3655 -12.5289 -72.1388 108.9668 166.3655 -12.5289 45.0697 -133.8247 -122.0176 57.9824 0.0 180.0 122.0176 -57.9824 133.8247 -45.0697 -108.9668 72.1388 12.5289 -166.3655 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8086 -178.8086 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. -0.00736 0.00689 0.00830 0.01213 0.01254 0.01455 0.01918 0.02274 0.02411 0.02533 0.02920 0.04228 0.04479 0.04590 0.05261 0.06629 0.08038 0.08129 0.09436 0.09952 0.10053 0.10092 0.10207 0.11962 0.12629 0.12807 0.15009 0.15017 0.17977 0.21208 0.22944 0.23465 0.27468 0.28109 0.34824 0.35569 0.35685 0.36093 0.36097 0.36881 0.36986 0.37020 0.37060 0.37068 0.40310 0.44901 0.53537 0.66352 D16 D12 D30 D34 D15 1 0.26942 0.26942 0.26942 0.26942 0.23317 D11 D29 D33 D41 D46 Angle between quadratic step and forces= 20.55 degrees. 1 2 0.00022278 0.00000001 0.00000001 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 2.91441 2.49435 2.06103 2.78944 2.06783 2.91441 2.91441 2.78944 2.06783 2.91441 2.06103 2.07080 2.62478 2.07080 2.62478 2.06103 2.49435 2.06103 2.06142 2.05377 2.05292 2.17632 1.89809 1.93892 1.86421 1.92396 1.89809 1.93892 1.89809 1.93892 1.86421 1.92396 1.89809 1.93892 2.05377 2.17632 2.05292 2.05737 2.18193 2.04388 2.05737 2.18193 2.04388 2.05292 2.05377 2.17632 2.05377 2.05292 2.17632 2.13556 2.07381 2.07381 1.25906 -2.90363 -0.78662 -1.90183 0.21867 2.33568 0.00000 3.12080 -3.12080 -0.00000 2.12961 -1.01198 0.00000 3.14159 -2.12961 1.01198 0.78662 -2.33568 -1.25906 1.90183 2.90363 -0.21867 -1.25906 1.90183 2.90363 -0.21867 0.78662 -2.33568 -2.12961 1.01198 -0.00000 3.14159 2.12961 -1.01198 2.33568 -0.78662 -1.90183 1.25906 0.21867 -2.90363 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.12080 -3.12080 -0.00000 -0.00000 0.00038 0.00021 0.00001 0.00015 -0.00000 -0.00000 0.00001 0.00015 -0.00000 0.00021 0.00017 0.00019 0.00017 0.00019 0.00021 0.00038 0.00021 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00057 0.00056 0.00005 0.00042 -0.00005 -0.00005 0.00005 0.00042 -0.00005 0.00056 0.00047 0.00036 0.00047 0.00036 0.00056 0.00057 0.00056 0.00046 -0.00000 0.00008 -0.00008 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00008 0.00008 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00008 -0.00000 -0.00008 -0.00000 0.00008 -0.00008 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00003 0.00009 0.00005 0.00008 -0.00000 0.00006 -0.00006 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00008 -0.00004 -0.00009 -0.00000 -0.00005 -0.00004 -0.00009 -0.00000 -0.00005 -0.00003 -0.00008 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00008 0.00003 0.00009 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00006 -0.00000 -0.00005 0.00057 0.00056 0.00005 0.00042 -0.00005 -0.00005 0.00005 0.00042 -0.00005 0.00056 0.00047 0.00036 0.00047 0.00036 0.00056 0.00057 0.00056 0.00046 -0.00000 0.00008 -0.00008 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00008 0.00008 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00008 -0.00000 -0.00008 -0.00000 0.00008 -0.00008 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00003 0.00009 0.00005 0.00008 0.00000 0.00006 -0.00006 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00008 -0.00004 -0.00009 -0.00000 -0.00005 -0.00004 -0.00009 -0.00000 -0.00005 -0.00003 -0.00008 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00008 0.00003 0.00009 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 2.91436 2.49492 2.06159 2.78949 2.06825 2.91436 2.91436 2.78949 2.06825 2.91436 2.06159 2.07126 2.62514 2.07126 2.62514 2.06159 2.49492 2.06159 2.06188 2.05377 2.05300 2.17624 1.89808 1.93892 1.86424 1.92394 1.89808 1.93892 1.89808 1.93892 1.86424 1.92394 1.89808 1.93892 2.05377 2.17624 2.05300 2.05745 2.18190 2.04384 2.05745 2.18190 2.04384 2.05300 2.05377 2.17624 2.05377 2.05300 2.17624 2.13558 2.07380 2.07380 1.25910 -2.90362 -0.78659 -1.90174 0.21872 2.33576 0.00000 3.12086 -3.12086 0.00000 2.12959 -1.01200 0.00000 3.14159 -2.12959 1.01200 0.78659 -2.33576 -1.25910 1.90174 2.90362 -0.21872 -1.25910 1.90174 2.90362 -0.21872 0.78659 -2.33576 -2.12959 1.01200 0.00000 3.14159 2.12959 -1.01200 2.33576 -0.78659 -1.90174 1.25910 0.21872 -2.90362 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12086 -3.12086 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000379 0.000080 0.000660 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.984872e-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 1.5422 1.32 1.0907 1.4761 1.0942 1.5422 1.5422 1.4761 1.0942 1.5422 1.0907 1.0958 1.389 1.0958 1.389 1.0907 1.32 1.0907 1.0909 -DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002 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 18 117.6723 117.6236 124.6939 108.7523 111.0917 106.8114 110.235 108.7523 111.0917 108.7523 111.0917 106.8114 110.235 108.7523 111.0917 117.6723 124.6939 117.6236 117.8788 125.0155 117.1057 117.8788 125.0155 117.1057 117.6236 117.6723 124.6939 117.6723 117.6236 124.6939 122.3589 118.8206 118.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.1388 -166.3655 -45.0697 -108.9668 12.5289 133.8247 0.0 178.8086 -178.8086 0.0 122.0176 -57.9824 0.0 180.0 -122.0176 57.9824 45.0697 -133.8247 -72.1388 108.9668 166.3655 -12.5289 -72.1388 108.9668 166.3655 -12.5289 45.0697 -133.8247 -122.0176 57.9824 0.0 180.0 122.0176 -57.9824 133.8247 -45.0697 -108.9668 72.1388 12.5289 -166.3655 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8086 -178.8086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 61 31 34 54 A1 A2 B1 B2 57 30 33 51 A1 A2 B1 B2 171 288 180 31 31 421.0778425119 18 18 8 4.00e+00 60 F 0.000000 1.542242 0.000000 2.451856 2.752433 0.000000 1.319956 2.451856 1.542242 0.000000 1.090650 2.264471 3.489739 2.137903 0.000000 2.137903 3.489739 2.264471 1.090650 2.561533 0.000000 2.453794 1.476109 2.979584 3.038698 3.182509 4.045091 0.000000 3.277609 2.211889 4.072857 4.043700 3.769402 5.009283 1.095818 0.000000 3.038698 2.979584 1.476109 2.453794 4.045091 3.182509 2.433855 3.397471 0.000000 4.043700 4.072857 2.211889 3.277609 5.009283 3.769402 3.397471 4.249224 1.095818 0.000000 3.350522 3.823219 1.094247 2.188719 4.301257 2.451924 4.044747 5.130624 2.119811 2.367698 0.000000 2.188719 1.094247 3.823219 3.350522 2.451924 4.301257 2.119811 2.367698 4.044747 5.130624 4.875550 0.000000 2.806268 2.451856 1.542242 2.476460 3.832773 3.362892 3.038698 4.043700 2.453794 3.277609 2.188719 3.350522 0.000000 3.832773 3.489739 2.264471 3.362892 4.822777 4.086286 4.045091 5.009283 3.182509 3.769402 2.451924 4.301257 1.090650 0.000000 2.476460 1.542242 2.451856 2.806268 3.362892 3.832773 2.453794 3.277609 3.038698 4.043700 3.350522 2.188719 1.319956 2.137903 0.000000 3.362892 2.264471 3.489739 3.832773 4.086286 4.822777 3.182509 3.769402 4.045091 5.009283 4.301257 2.451924 2.137903 2.561533 1.090650 0.000000 3.054830 2.541857 2.541857 3.054830 3.934401 3.934401 1.388974 2.125341 1.388974 2.125341 3.422706 3.422706 3.054830 3.934401 3.054830 3.934401 0.000000 4.054884 3.509057 3.509057 4.054884 4.842728 4.842728 2.140105 2.414213 2.140105 2.414213 4.259874 4.259874 4.054884 4.842728 4.054884 4.842728 1.090856 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:1.2382,.66,-.8871;0,1.3762,-.3106;0,-1.3762,-.3106;1.2382,-.66,-.8871;2.0431,1.2808,-1.2824;2.0431,-1.2808,-1.2824;0,1.2169,1.1568;0,2.1246,1.7708;0,-1.2169,1.1568;0,-2.1246,1.7708;0,-2.4378,-.5761;0,2.4378,-.5761;-1.2382,-.66,-.8871;-2.0431,-1.2808,-1.2824;-1.2382,.66,-.8871;-2.0431,1.2808,-1.2824;0,0,1.8264;0,0,2.9173; 2.2969981 2.2475615 1.9141081 (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) 1 -347.686605720 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=160452875. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.61D-14 3.70D-09 XBig12= 1.44D+02 8.08D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.61D-14 3.70D-09 XBig12= 6.58D+01 2.10D+00. 27 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 2.77D+00 2.40D-01. 27 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 2.62D-02 2.73D-02. 27 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 1.95D-04 1.80D-03. 27 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 5.61D-07 8.86D-05. 18 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 1.17D-09 4.67D-06. 3 vectors produced by pass 7 Test12= 1.61D-14 3.70D-09 XBig12= 2.28D-12 1.65D-07. 3 vectors produced by pass 8 Test12= 1.61D-14 3.70D-09 XBig12= 3.53D-15 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 186 with 27 vectors. Isotropic polarizability for W= 0.000000 80.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT549.300S Fri Mar 1 01:34:31 2024 -10.50941 -10.50939 -10.46229 -10.46216 -10.45661 -10.43382 -10.43381 -10.43290 -10.43286 -1.09815 -1.00245 -1.00086 -0.94587 -0.86175 -0.85942 -0.76844 -0.74506 -0.72472 -0.70410 -0.67724 -0.64913 -0.64495 -0.62921 -0.60485 -0.59605 -0.55071 -0.54519 -0.53601 -0.51856 -0.46189 -0.43305 -0.31758 -0.18013 -0.15712 -0.12639 -0.10844 -0.06573 -0.06097 -0.03170 -0.02483 -0.01110 0.00142 0.00259 0.02580 0.03227 0.04827 0.06354 0.07246 0.11288 0.12618 0.13400 0.19918 0.21021 0.23332 0.23837 0.24655 0.25137 0.26062 0.26694 0.28636 0.34194 0.36466 0.36596 0.38090 0.38195 0.41778 0.42029 0.42692 0.43855 0.44848 0.45065 0.46876 0.48371 0.48769 0.49368 0.49649 0.52214 0.52296 0.53426 0.54129 0.55027 0.56172 0.56214 0.58292 0.59338 0.60283 0.61146 0.62874 0.68442 0.69414 0.70120 0.70155 0.79627 0.86784 0.88396 0.97152 1.05826 1.08631 1.09743 1.09900 1.11315 1.12584 1.19964 1.28979 1.37875 1.39123 1.40868 1.42181 1.43950 1.45700 1.48888 1.50558 1.53269 1.54543 1.54770 1.55333 1.57579 1.59009 1.61648 1.62981 1.63552 1.63820 1.65795 1.69581 1.69860 1.76219 1.76437 1.78031 1.78712 1.80566 1.83206 1.83611 1.85725 1.86272 1.87390 1.89799 1.90892 1.91775 1.91826 1.94132 1.98964 1.99238 2.06069 2.10748 2.15820 2.17184 2.19524 2.19564 2.26318 2.30156 2.34844 2.35271 2.36349 2.38440 2.47565 2.53608 2.57574 2.59532 2.59813 2.61550 2.62759 2.65396 2.66594 2.75327 2.77963 2.81820 2.85843 2.89085 3.08982 3.19429 3.26521 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 -0.001956 -0.081161 -0.081161 -0.001956 0.105224 0.105224 0.107935 0.123162 0.107935 0.123162 0.092413 0.092413 -0.001956 0.105224 -0.001956 0.105224 -0.000570 0.102798 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 0.103268 0.011253 0.011253 0.103268 0.231097 0.231097 0.103268 0.103268 0.102228 1.00000 65.457 -0.000 96.911 0.000 -0.000 77.926 94.604 -0.000 187.759 0.000 -0.000 115.752 -261.6257 -13.2055 -10.4289 -7.8887 -0.0011 -0.0010 -0.0002 303.2691 366.2963 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|B2|A1|B2|A1|B2|B1|A1|B2|A1|A1|B2|A2|B2|A1|B1|A1 -261.6255 303.2691 366.2960 375.9130 395.2583 423.4866 424.0526 515.4048 597.9529 694.4847 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