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)] RMN15 6-31G(d) FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq MN15/6-31G(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/MN15/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq MN15/6-31G(d 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-73,140=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=-73/1,2,3 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) -0.00677 0.00637 0.00896 0.01219 0.01277 0.01450 0.01867 0.02256 0.02294 0.02451 0.02901 0.04274 0.04424 0.04553 0.05233 0.06414 0.07844 0.07877 0.09236 0.09978 0.10198 0.10215 0.10295 0.11999 0.12748 0.13000 0.14823 0.14866 0.17429 0.21441 0.23187 0.23592 0.27656 0.28591 0.35321 0.36970 0.37054 0.37546 0.37549 0.38373 0.38691 0.38709 0.38753 0.38768 0.42253 0.46788 0.57032 0.69150 D30 D16 D34 D12 D29 1 0.27087 0.27087 0.27087 0.27087 0.23514 D15 D33 D11 D46 D45 1 2 0.00015169 0.00000000 0.00000004 0.00000004 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 2.91999 2.49428 2.05062 2.79594 2.06042 2.91999 2.91999 2.79594 2.06042 2.91999 2.05062 2.06099 2.62730 2.06099 2.62730 2.05062 2.49428 2.05062 2.05169 2.05305 2.04909 2.18089 1.89747 1.93823 1.86624 1.92457 1.89747 1.93823 1.89747 1.93823 1.86624 1.92457 1.89747 1.93823 2.05305 2.18089 2.04909 2.05408 2.18467 2.04444 2.05408 2.18467 2.04444 2.04909 2.05305 2.18089 2.05305 2.04909 2.18089 2.13071 2.07624 2.07624 1.25947 -2.90331 -0.78625 -1.90045 0.21996 2.33701 0.00000 3.12174 -3.12174 -0.00000 2.12874 -1.01285 0.00000 3.14159 -2.12874 1.01285 0.78625 -2.33701 -1.25947 1.90045 2.90331 -0.21996 -1.25947 1.90045 2.90331 -0.21996 0.78625 -2.33701 -2.12874 1.01285 -0.00000 3.14159 2.12874 -1.01285 2.33701 -0.78625 -1.90045 1.25947 0.21996 -2.90331 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12174 -3.12174 -0.00000 0.00002 0.00039 0.00004 0.00006 0.00004 0.00002 0.00002 0.00006 0.00004 0.00002 0.00004 0.00003 0.00024 0.00003 0.00024 0.00004 0.00039 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00012 0.00044 0.00020 0.00026 0.00020 0.00012 0.00012 0.00026 0.00020 0.00012 0.00020 0.00018 0.00041 0.00018 0.00041 0.00020 0.00044 0.00020 0.00018 -0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00007 -0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00007 -0.00004 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00000 -0.00004 0.00004 -0.00000 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00006 0.00003 0.00003 0.00006 -0.00000 0.00007 0.00011 0.00005 0.00011 0.00000 0.00005 -0.00005 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00007 -0.00011 -0.00006 -0.00011 0.00000 -0.00005 -0.00006 -0.00011 0.00000 -0.00005 -0.00007 -0.00011 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00011 0.00007 0.00011 0.00006 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00005 0.00000 -0.00013 0.00012 -0.00009 -0.00004 -0.00008 -0.00013 -0.00013 -0.00004 -0.00008 -0.00013 -0.00009 -0.00009 0.00004 -0.00009 0.00004 -0.00009 0.00012 -0.00009 -0.00009 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00000 -0.00007 0.00000 0.00007 -0.00007 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00056 0.00011 0.00022 0.00012 -0.00001 -0.00001 0.00022 0.00012 -0.00001 0.00011 0.00009 0.00045 0.00009 0.00045 0.00011 0.00056 0.00011 0.00008 -0.00000 0.00006 -0.00006 -0.00002 0.00001 0.00008 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00008 -0.00005 -0.00002 0.00001 -0.00000 -0.00006 0.00006 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00006 -0.00000 -0.00006 -0.00000 0.00006 -0.00006 -0.00006 0.00003 0.00003 0.00007 0.00000 0.00007 0.00010 0.00003 0.00010 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00007 -0.00010 -0.00007 -0.00010 -0.00000 -0.00003 -0.00007 -0.00010 -0.00000 -0.00003 -0.00007 -0.00010 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00010 0.00007 0.00010 0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 2.91997 2.49483 2.05073 2.79616 2.06055 2.91997 2.91997 2.79616 2.06055 2.91997 2.05073 2.06108 2.62775 2.06108 2.62775 2.05073 2.49483 2.05073 2.05177 2.05304 2.04916 2.18083 1.89744 1.93824 1.86632 1.92452 1.89744 1.93824 1.89744 1.93824 1.86632 1.92452 1.89744 1.93824 2.05304 2.18083 2.04916 2.05414 2.18465 2.04440 2.05414 2.18465 2.04440 2.04916 2.05304 2.18083 2.05304 2.04916 2.18083 2.13065 2.07627 2.07627 1.25954 -2.90331 -0.78618 -1.90035 0.21999 2.33712 0.00000 3.12178 -3.12178 0.00000 2.12871 -1.01289 0.00000 3.14159 -2.12871 1.01289 0.78618 -2.33712 -1.25954 1.90035 2.90331 -0.21999 -1.25954 1.90035 2.90331 -0.21999 0.78618 -2.33712 -2.12871 1.01289 0.00000 3.14159 2.12871 -1.01289 2.33712 -0.78618 -1.90035 1.25954 0.21999 -2.90331 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12178 -3.12178 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000065 0.000429 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.606872e-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 1.5452 1.3199 1.0851 1.4795 1.0903 1.5452 1.5452 1.4795 1.0903 1.5452 1.0851 1.0906 1.3903 1.0906 1.3903 1.0851 1.3199 1.0851 1.0857 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-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 18 117.6308 117.4044 124.9555 108.7169 111.0522 106.9278 110.2699 108.7169 111.0522 108.7169 111.0522 106.9278 110.2699 108.7169 111.0522 117.6308 124.9555 117.4044 117.6904 125.1721 117.1375 117.6904 125.1721 117.1375 117.4044 117.6308 124.9555 117.6308 117.4044 124.9555 122.0807 118.9596 118.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.1622 -166.3472 -45.049 -108.8878 12.6029 133.901 0.0 178.8627 -178.8627 0.0 121.9678 -58.0322 0.0 180.0 -121.9678 58.0322 45.049 -133.901 -72.1622 108.8878 166.3472 -12.6029 -72.1622 108.8878 166.3472 -12.6029 45.049 -133.901 -121.9678 58.0322 0.0 180.0 121.9678 -58.0322 133.901 -45.049 -108.8878 72.1622 12.6029 -166.3472 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8627 -178.8627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.32569 -10.32568 -10.27664 -10.27663 -10.27277 -10.24926 -10.24925 -10.24798 -10.24798 -1.11979 -1.02399 -1.02025 -0.96736 -0.88342 -0.88078 -0.78924 -0.77204 -0.74711 -0.72356 -0.70162 -0.66941 -0.66331 -0.65098 -0.62472 -0.61548 -0.56702 -0.56451 -0.55072 -0.53500 -0.48019 -0.45047 -0.28750 -0.14330 -0.12040 -0.08579 -0.06028 -0.00102 -0.00063 0.02745 0.03254 0.05821 0.06728 0.06825 0.08288 0.09089 0.09910 0.12130 0.12169 0.17602 0.17927 0.20564 0.27129 0.27258 0.30882 0.32215 0.33156 0.35638 0.36553 0.37807 0.38208 0.42873 0.43413 0.44631 0.47289 0.47725 0.49424 0.49456 0.52408 0.54253 0.56345 0.56928 0.58287 0.58424 0.67268 0.69200 0.69887 0.70836 0.71493 0.71609 0.71908 0.72875 0.73583 0.75777 0.76268 0.78839 0.80716 0.82244 0.85311 0.93372 0.95900 0.96820 0.99439 1.01161 1.02792 1.12953 1.17518 1.21105 1.22664 1.26490 1.27357 1.27532 1.30579 1.41347 1.49732 1.49903 1.55281 1.56275 1.59287 1.59414 1.66114 1.66714 1.69960 1.71595 1.72105 1.75783 1.76155 1.77358 1.82729 1.88223 1.89342 1.95326 1.97827 1.99356 2.00588 2.06350 2.12169 2.16849 2.19237 2.19415 2.19707 2.22803 2.29659 2.32495 2.34434 2.37400 2.39408 2.40371 2.44808 2.56056 2.59219 2.64687 2.69040 2.77244 2.81313 3.84164 3.97668 3.98105 4.01769 4.09725 4.12830 4.18974 4.27497 4.46448 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 -0.082735 -0.300268 -0.300268 -0.082735 0.216960 0.216960 0.011432 0.242256 0.011432 0.242256 0.212302 0.212302 -0.082735 0.216960 -0.082735 0.216960 -0.088699 0.220352 1.00000 0.0000 -0.0000 1.9613 1.9613 -44.3707 -33.5737 -39.8608 -0.0000 0.0000 -0.0000 -5.1023 5.6947 -0.5924 -0.0000 0.0000 -0.0000 0.0000 -0.0000 23.8818 -0.0000 -0.0000 -13.8759 -0.0000 0.0000 4.2644 0.0000 -264.8047 -327.3457 -361.2351 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -98.6220 -104.6258 -104.3094 -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:1.2415,.66,-.8895;0,1.3766,-.3127;0,-1.3766,-.3127;1.2415,-.66,-.8895;2.0405,1.2817,-1.2801;2.0405,-1.2817,-1.2801;0,1.2165,1.1581;0,2.1217,1.7665;0,-1.2165,1.1581;0,-2.1217,1.7665;0,-2.4343,-.5776;0,2.4343,-.5776;-1.2415,-.66,-.8895;-2.0405,-1.2817,-1.2801;-1.2415,.66,-.8895;-2.0405,1.2817,-1.2801;0,0,1.8313;0,0,2.917; 0.000000 1.545190 0.000000 2.453881 2.753148 0.000000 1.319914 2.453881 1.545190 0.000000 1.085141 2.260233 3.487973 2.135636 0.000000 2.135636 3.487973 2.260233 1.085141 2.563357 0.000000 2.458438 1.479550 2.981153 3.042231 3.180130 4.043474 0.000000 3.276004 2.208673 4.069493 4.041417 3.761813 5.002842 1.090630 0.000000 3.042231 2.981153 1.479550 2.458438 4.043474 3.180130 2.432926 3.393111 0.000000 4.041417 4.069493 2.208673 3.276004 5.002842 3.761813 3.393111 4.243338 1.090630 0.000000 3.348558 3.820017 1.090330 2.187883 4.297151 2.446588 4.042320 5.123564 2.120294 2.364784 0.000000 2.187883 1.090330 3.820017 3.348558 2.446588 4.297151 2.120294 2.364784 4.042320 5.123564 4.868503 0.000000 2.812079 2.453881 1.545190 2.483065 3.833334 3.363189 3.042231 4.041417 2.458438 3.276004 2.187883 3.348558 0.000000 3.833334 3.487973 2.260233 3.363189 4.819310 4.081047 4.043474 5.002842 3.180130 3.761813 2.446588 4.297151 1.085141 0.000000 2.483065 1.545190 2.453881 2.812079 3.363189 3.833334 2.458438 3.276004 3.042231 4.041417 3.348558 2.187883 1.319914 2.135636 0.000000 3.363189 2.260233 3.487973 3.833334 4.081047 4.819310 3.180130 3.761813 4.043474 5.002842 4.297151 2.446588 2.135636 2.563357 1.085141 0.000000 3.062641 2.547912 2.547912 3.062641 3.935433 3.935433 1.390305 2.122659 1.390305 2.122659 3.424652 3.424652 3.062641 3.935433 3.062641 3.935433 0.000000 4.057898 3.510869 3.510869 4.057898 4.839696 4.839696 2.138563 2.413551 2.138563 2.413551 4.258833 4.258833 4.057898 4.839696 4.057898 4.839696 1.085706 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:1.2415,.66,-.8889;0,1.3766,-.3121;0,-1.3766,-.3121;1.2415,-.66,-.8889;2.0405,1.2817,-1.2795;2.0405,-1.2817,-1.2795;0,1.2165,1.1588;0,2.1217,1.7671;0,-1.2165,1.1588;0,-2.1217,1.7671;0,-2.4343,-.5769;0,2.4343,-.5769;-1.2415,-.66,-.8889;-2.0405,-1.2817,-1.2795;-1.2415,.66,-.8889;-2.0405,1.2817,-1.2795;0,0,1.832;0,0,2.9177; 2.2939247 2.2393955 1.9111059 = 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= 8.60D-02 1.22D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 2.31D-02 5.25D-02. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.38D-03 6.85D-03. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.63D-05 1.46D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 3.38D-07 1.09D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.44D-09 7.30D-06. 24 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.26D-11 6.21D-07. 11 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 5.24D-14 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000823500 0.010519773 0.000468330 0.000000000 -0.000371934 -0.001711090 0.000000000 0.000371934 -0.001711090 -0.000823500 -0.010519773 0.000468330 0.002447949 0.002262712 -0.001135864 0.002447949 -0.002262712 -0.001135864 0.000000000 0.005801267 -0.002786767 -0.000000000 0.002449350 0.001660657 0.000000000 -0.005801267 -0.002786767 0.000000000 -0.002449350 0.001660657 -0.000000000 -0.003241812 -0.000748674 -0.000000000 0.003241812 -0.000748674 0.000823500 -0.010519773 0.000468330 -0.002447949 -0.002262712 -0.001135864 0.000823500 0.010519773 0.000468330 -0.002447949 0.002262712 -0.001135864 -0.000000000 0.000000000 0.006680641 0.000000000 -0.000000000 0.003161241 0.010519773 0.003546293 10 -347.581366477 PT816.700S Fri Mar 1 13:29:36 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 0.134226 -0.087966 -0.087966 0.134226 0.253688 0.253688 0.134226 0.134226 0.131653 1.00000 -10.32773 -10.32773 -10.27803 -10.27802 -10.27529 -10.25100 -10.25098 -10.24979 -10.24979 -1.11596 -1.02064 -1.01833 -0.96416 -0.88174 -0.87827 -0.78850 -0.76913 -0.74583 -0.72178 -0.69916 -0.66810 -0.66057 -0.64869 -0.62361 -0.61473 -0.56699 -0.56315 -0.55027 -0.53296 -0.47794 -0.44842 -0.28814 -0.14492 -0.12245 -0.08826 -0.06112 -0.00193 -0.00186 0.02645 0.03174 0.05589 0.06492 0.06513 0.08016 0.08946 0.09752 0.11812 0.11823 0.17351 0.17692 0.20302 0.26962 0.27027 0.30385 0.32246 0.33280 0.35820 0.36668 0.37639 0.38189 0.42715 0.42930 0.44413 0.47185 0.47579 0.49135 0.49581 0.51994 0.53829 0.56291 0.56814 0.58130 0.58134 0.67628 0.68976 0.69707 0.70496 0.71292 0.71536 0.71557 0.72523 0.73456 0.75331 0.75717 0.78507 0.80534 0.82087 0.84936 0.92870 0.95677 0.96426 0.99065 1.00994 1.02512 1.12463 1.17250 1.20937 1.22555 1.26311 1.27066 1.27289 1.30305 1.41152 1.49529 1.49719 1.54937 1.55887 1.58944 1.59000 1.65171 1.66284 1.69216 1.70972 1.71372 1.75093 1.75360 1.76844 1.81717 1.87392 1.88449 1.94324 1.97072 1.98891 1.99649 2.05191 2.10941 2.16447 2.18142 2.18438 2.18752 2.21587 2.28599 2.31776 2.33642 2.37113 2.38893 2.39505 2.43784 2.54944 2.57885 2.63655 2.68058 2.75837 2.79288 3.83116 3.96874 3.97596 4.01269 4.09452 4.12664 4.18632 4.26952 4.45645 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 -0.083944 -0.298181 -0.298181 -0.083944 0.217299 0.217299 0.010987 0.242826 0.010987 0.242826 0.212530 0.212530 -0.083944 0.217299 -0.083944 0.217299 -0.090912 0.221166 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 79.851 -0.000 157.907 -0.000 0.000 97.202 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 1.9975 1.9975 -44.4249 -33.4248 -39.8922 0.0000 0.0000 -0.0000 -5.1776 5.8225 -0.6449 0.0000 0.0000 -0.0000 0.0000 -0.0000 24.4374 -0.0000 0.0000 -14.0334 -0.0000 -0.0000 4.3428 -0.0000 -266.4782 -330.2158 -363.3733 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -99.3361 -105.5635 -105.0182 -0.0000 0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(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)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(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 -347.5813665 8.956E-9 1.071E-4 -3.8494226,4.328865,-0.4794424,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.7858611 -0.000022002 0.000347160 0.000011202 0.000000000 -0.000011451 -0.000046975 0.000000000 0.000011451 -0.000046975 -0.000022002 -0.000347160 0.000011202 0.000031481 0.000028439 -0.000014565 0.000031481 -0.000028439 -0.000014565 0.000000000 0.000178316 -0.000073357 0.000000000 0.000028746 0.000018540 0.000000000 -0.000178316 -0.000073357 0.000000000 -0.000028746 0.000018540 -0.000000000 -0.000042557 -0.000009425 -0.000000000 0.000042557 -0.000009425 0.000022002 -0.000347160 0.000011202 -0.000031481 -0.000028439 -0.000014565 0.000022002 0.000347160 0.000011202 -0.000031481 0.000028439 -0.000014565 -0.000000000 0.000000000 0.000199832 0.000000000 0.000000000 0.000036053 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:1.2415,.66,-.8895;0,1.3766,-.3127;0,-1.3766,-.3127;1.2415,-.66,-.8895;2.0405,1.2817,-1.2801;2.0405,-1.2817,-1.2801;0,1.2165,1.1581;0,2.1217,1.7665;0,-1.2165,1.1581;0,-2.1217,1.7665;0,-2.4343,-.5776;0,2.4343,-.5776;-1.2415,-.66,-.8895;-2.0405,-1.2817,-1.2801;-1.2415,.66,-.8895;-2.0405,1.2817,-1.2801;0,0,1.8313;0,0,2.917; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RMN15 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/6-31G(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:1.2415,.66,-.8895;0,1.3766,-.3127;0,-1.3766,-.3127;1.2415,-.66,-.8895;2.0405,1.2817,-1.2801;2.0405,-1.2817,-1.2801;0,1.2165,1.1581;0,2.1217,1.7665;0,-1.2165,1.1581;0,-2.1217,1.7665;0,-2.4343,-.5776;0,2.4343,-.5776;-1.2415,-.66,-.8895;-2.0405,-1.2817,-1.2801;-1.2415,.66,-.8895;-2.0405,1.2817,-1.2801;0,0,1.8313;0,0,2.917; 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 1.5452 1.3199 1.0851 1.4795 1.0903 1.5452 1.5452 1.4795 1.0903 1.5452 1.0851 1.0906 1.3903 1.0906 1.3903 1.0851 1.3199 1.0851 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.6308 117.4044 124.9555 108.7169 111.0522 106.9278 110.2699 108.7169 111.0522 108.7169 111.0522 106.9278 110.2699 108.7169 111.0522 117.6308 124.9555 117.4044 117.6904 125.1721 117.1375 117.6904 125.1721 117.1375 117.4044 117.6308 124.9555 117.6308 117.4044 124.9555 122.0807 118.9596 118.9596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.1622 -166.3472 -45.049 -108.8878 12.6029 133.901 0.0 178.8627 -178.8627 0.0 121.9678 -58.0322 0.0 180.0 -121.9678 58.0322 45.049 -133.901 -72.1622 108.8878 166.3472 -12.6029 -72.1622 108.8878 166.3472 -12.6029 45.049 -133.901 -121.9678 58.0322 0.0 180.0 121.9678 -58.0322 133.901 -45.049 -108.8878 72.1622 12.6029 -166.3472 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8627 -178.8627 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. -0.00704 0.00627 0.00875 0.01205 0.01240 0.01427 0.01830 0.02215 0.02258 0.02423 0.02878 0.04194 0.04398 0.04534 0.05178 0.06311 0.07734 0.07768 0.09207 0.09916 0.10135 0.10149 0.10231 0.11823 0.12621 0.12859 0.14666 0.14738 0.17264 0.21117 0.22885 0.23248 0.27150 0.27697 0.34245 0.36003 0.36098 0.36699 0.36701 0.37513 0.37693 0.37728 0.37757 0.37772 0.39788 0.44772 0.53977 0.66568 D16 D30 D12 D34 D15 1 0.27094 0.27094 0.27094 0.27094 0.23498 D11 D29 D33 D46 D41 Angle between quadratic step and forces= 25.37 degrees. 1 2 0.00015471 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 2.91999 2.49428 2.05062 2.79594 2.06042 2.91999 2.91999 2.79594 2.06042 2.91999 2.05062 2.06099 2.62730 2.06099 2.62730 2.05062 2.49428 2.05062 2.05169 2.05305 2.04909 2.18089 1.89747 1.93823 1.86624 1.92457 1.89747 1.93823 1.89747 1.93823 1.86624 1.92457 1.89747 1.93823 2.05305 2.18089 2.04909 2.05408 2.18467 2.04444 2.05408 2.18467 2.04444 2.04909 2.05305 2.18089 2.05305 2.04909 2.18089 2.13071 2.07624 2.07624 1.25947 -2.90331 -0.78625 -1.90045 0.21996 2.33701 -0.00000 3.12174 -3.12174 0.00000 2.12874 -1.01285 0.00000 3.14159 -2.12874 1.01285 0.78625 -2.33701 -1.25947 1.90045 2.90331 -0.21996 -1.25947 1.90045 2.90331 -0.21996 0.78625 -2.33701 -2.12874 1.01285 -0.00000 3.14159 2.12874 -1.01285 2.33701 -0.78625 -1.90045 1.25947 0.21996 -2.90331 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.12174 -3.12174 0.00000 0.00002 0.00039 0.00004 0.00006 0.00004 0.00002 0.00002 0.00006 0.00004 0.00002 0.00004 0.00003 0.00024 0.00003 0.00024 0.00004 0.00039 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00058 0.00011 0.00022 0.00012 -0.00002 -0.00002 0.00022 0.00012 -0.00002 0.00011 0.00009 0.00047 0.00009 0.00047 0.00011 0.00058 0.00011 0.00008 -0.00000 0.00007 -0.00006 -0.00002 0.00001 0.00008 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00008 -0.00005 -0.00002 0.00001 -0.00000 -0.00006 0.00007 0.00005 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00007 -0.00000 -0.00006 -0.00000 0.00007 -0.00006 -0.00006 0.00003 0.00003 0.00007 -0.00000 0.00007 0.00010 0.00003 0.00010 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00007 -0.00010 -0.00007 -0.00010 0.00000 -0.00003 -0.00007 -0.00010 0.00000 -0.00003 -0.00007 -0.00010 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00010 0.00007 0.00010 0.00007 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00058 0.00011 0.00022 0.00012 -0.00002 -0.00002 0.00022 0.00012 -0.00002 0.00011 0.00009 0.00047 0.00009 0.00047 0.00011 0.00058 0.00011 0.00008 -0.00000 0.00007 -0.00006 -0.00002 0.00001 0.00008 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00008 -0.00005 -0.00002 0.00001 -0.00000 -0.00006 0.00007 0.00005 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00007 -0.00000 -0.00006 -0.00000 0.00007 -0.00006 -0.00006 0.00003 0.00003 0.00007 -0.00000 0.00007 0.00010 0.00003 0.00010 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00007 -0.00010 -0.00007 -0.00010 0.00000 -0.00003 -0.00007 -0.00010 0.00000 -0.00003 -0.00007 -0.00010 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00010 0.00007 0.00010 0.00007 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 2.91997 2.49485 2.05073 2.79616 2.06055 2.91997 2.91997 2.79616 2.06055 2.91997 2.05073 2.06108 2.62776 2.06108 2.62776 2.05073 2.49485 2.05073 2.05177 2.05304 2.04916 2.18083 1.89744 1.93824 1.86632 1.92452 1.89744 1.93824 1.89744 1.93824 1.86632 1.92452 1.89744 1.93824 2.05304 2.18083 2.04916 2.05414 2.18465 2.04440 2.05414 2.18465 2.04440 2.04916 2.05304 2.18083 2.05304 2.04916 2.18083 2.13065 2.07627 2.07627 1.25954 -2.90331 -0.78618 -1.90035 0.21999 2.33712 0.00000 3.12178 -3.12178 0.00000 2.12870 -1.01289 0.00000 3.14159 -2.12870 1.01289 0.78618 -2.33712 -1.25954 1.90035 2.90331 -0.21999 -1.25954 1.90035 2.90331 -0.21999 0.78618 -2.33712 -2.12870 1.01289 0.00000 3.14159 2.12870 -1.01289 2.33712 -0.78618 -1.90035 1.25954 0.21999 -2.90331 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12178 -3.12178 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000065 0.000438 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.710762e-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 1.5452 1.3199 1.0851 1.4795 1.0903 1.5452 1.5452 1.4795 1.0903 1.5452 1.0851 1.0906 1.3903 1.0906 1.3903 1.0851 1.3199 1.0851 1.0857 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-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 18 117.6308 117.4044 124.9555 108.7169 111.0522 106.9278 110.2699 108.7169 111.0522 108.7169 111.0522 106.9278 110.2699 108.7169 111.0522 117.6308 124.9555 117.4044 117.6904 125.1721 117.1375 117.6904 125.1721 117.1375 117.4044 117.6308 124.9555 117.6308 117.4044 124.9555 122.0807 118.9596 118.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.1622 -166.3472 -45.049 -108.8878 12.6029 133.901 0.0 178.8627 -178.8627 0.0 121.9678 -58.0322 0.0 180.0 -121.9678 58.0322 45.049 -133.901 -72.1622 108.8878 166.3472 -12.6029 -72.1622 108.8878 166.3472 -12.6029 45.049 -133.901 -121.9678 58.0322 0.0 180.0 121.9678 -58.0322 133.901 -45.049 -108.8878 72.1622 12.6029 -166.3472 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8627 -178.8627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 420.7786772052 18 18 8 4.00e+00 60 F 0.000000 1.545190 0.000000 2.453881 2.753148 0.000000 1.319914 2.453881 1.545190 0.000000 1.085141 2.260233 3.487973 2.135636 0.000000 2.135636 3.487973 2.260233 1.085141 2.563357 0.000000 2.458438 1.479550 2.981153 3.042231 3.180130 4.043474 0.000000 3.276004 2.208673 4.069493 4.041417 3.761813 5.002842 1.090630 0.000000 3.042231 2.981153 1.479550 2.458438 4.043474 3.180130 2.432926 3.393111 0.000000 4.041417 4.069493 2.208673 3.276004 5.002842 3.761813 3.393111 4.243338 1.090630 0.000000 3.348558 3.820017 1.090330 2.187883 4.297151 2.446588 4.042320 5.123564 2.120294 2.364784 0.000000 2.187883 1.090330 3.820017 3.348558 2.446588 4.297151 2.120294 2.364784 4.042320 5.123564 4.868503 0.000000 2.812079 2.453881 1.545190 2.483065 3.833334 3.363189 3.042231 4.041417 2.458438 3.276004 2.187883 3.348558 0.000000 3.833334 3.487973 2.260233 3.363189 4.819310 4.081047 4.043474 5.002842 3.180130 3.761813 2.446588 4.297151 1.085141 0.000000 2.483065 1.545190 2.453881 2.812079 3.363189 3.833334 2.458438 3.276004 3.042231 4.041417 3.348558 2.187883 1.319914 2.135636 0.000000 3.363189 2.260233 3.487973 3.833334 4.081047 4.819310 3.180130 3.761813 4.043474 5.002842 4.297151 2.446588 2.135636 2.563357 1.085141 0.000000 3.062641 2.547912 2.547912 3.062641 3.935433 3.935433 1.390305 2.122659 1.390305 2.122659 3.424652 3.424652 3.062641 3.935433 3.062641 3.935433 0.000000 4.057898 3.510869 3.510869 4.057898 4.839696 4.839696 2.138563 2.413551 2.138563 2.413551 4.258833 4.258833 4.057898 4.839696 4.057898 4.839696 1.085706 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:1.2415,.66,-.8889;0,1.3766,-.3121;0,-1.3766,-.3121;1.2415,-.66,-.8889;2.0405,1.2817,-1.2795;2.0405,-1.2817,-1.2795;0,1.2165,1.1588;0,2.1217,1.7671;0,-1.2165,1.1588;0,-2.1217,1.7671;0,-2.4343,-.5769;0,2.4343,-.5769;-1.2415,-.66,-.8889;-2.0405,-1.2817,-1.2795;-1.2415,.66,-.8889;-2.0405,1.2817,-1.2795;0,0,1.832;0,0,2.9177; 2.2939247 2.2393955 1.9111059 (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)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) 1 -347.581366477 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= 1.02D+02 6.55D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 3.30D+01 1.41D+00. 27 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.60D+00 1.90D-01. 27 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.45D-02 1.47D-02. 27 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.41D-04 1.63D-03. 27 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 6.23D-07 1.09D-04. 26 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 2.67D-09 6.90D-06. 9 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.02D-11 3.82D-07. 3 vectors produced by pass 8 Test12= 1.40D-14 3.70D-09 XBig12= 3.63D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 200 with 27 vectors. Isotropic polarizability for W= 0.000000 77.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT664.400S Fri Mar 1 13:29:50 2024 -10.32774 -10.32773 -10.27803 -10.27802 -10.27529 -10.25100 -10.25098 -10.24979 -10.24979 -1.11596 -1.02064 -1.01833 -0.96416 -0.88174 -0.87827 -0.78850 -0.76913 -0.74583 -0.72178 -0.69916 -0.66810 -0.66057 -0.64869 -0.62361 -0.61473 -0.56699 -0.56315 -0.55027 -0.53296 -0.47794 -0.44842 -0.28814 -0.14492 -0.12245 -0.08826 -0.06112 -0.00193 -0.00186 0.02645 0.03174 0.05589 0.06492 0.06513 0.08016 0.08946 0.09752 0.11812 0.11823 0.17351 0.17692 0.20302 0.26962 0.27027 0.30385 0.32246 0.33280 0.35820 0.36668 0.37639 0.38189 0.42715 0.42930 0.44413 0.47185 0.47579 0.49135 0.49581 0.51994 0.53829 0.56291 0.56814 0.58130 0.58134 0.67628 0.68976 0.69707 0.70496 0.71292 0.71536 0.71557 0.72523 0.73456 0.75331 0.75717 0.78507 0.80534 0.82087 0.84936 0.92870 0.95677 0.96426 0.99065 1.00994 1.02512 1.12463 1.17250 1.20937 1.22555 1.26311 1.27066 1.27289 1.30305 1.41152 1.49529 1.49719 1.54937 1.55887 1.58944 1.59000 1.65171 1.66284 1.69216 1.70972 1.71372 1.75093 1.75360 1.76844 1.81717 1.87392 1.88449 1.94324 1.97072 1.98891 1.99649 2.05191 2.10941 2.16447 2.18142 2.18438 2.18752 2.21587 2.28599 2.31776 2.33642 2.37113 2.38893 2.39505 2.43784 2.54944 2.57885 2.63655 2.68058 2.75837 2.79288 3.83116 3.96874 3.97596 4.01269 4.09452 4.12664 4.18632 4.26952 4.45645 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 -0.083944 -0.298182 -0.298182 -0.083944 0.217299 0.217299 0.010987 0.242827 0.010987 0.242827 0.212531 0.212531 -0.083944 0.217299 -0.083944 0.217299 -0.090911 0.221166 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 0.133355 -0.085651 -0.085651 0.133355 0.253814 0.253814 0.133355 0.133355 0.130255 1.00000 62.080 -0.000 96.250 0.000 -0.000 74.591 80.444 -0.000 160.797 0.000 0.000 97.861 -254.1908 -18.7440 -5.0133 -0.0002 0.0010 0.0011 3.1123 293.2750 355.2064 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|B2|B1|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 -254.1904 293.2750 355.2058 366.0080 377.5103 411.5103 433.7332 498.6309 583.9603 695.1207 730.0365 781.3945 814.0308 830.5249 893.4584 909.2914 912.5885 935.2540 950.3190 951.8358 966.0457 1035.3840 1060.3256 1067.3738 1135.2417 1153.5304 1200.5352 1237.1357 1266.6926 1271.1684 1279.4015 1304.5089 1348.7291 1349.9548 1435.3081 1561.2995 1577.5461 1721.4583 1754.7182 3191.5379 3192.2476 3226.4111 3229.2239 3266.5388 3267.4277 3267.8581 3285.7668 3287.9820 2.2350 3.6423 3.9998 2.9660 1.7517 3.1963 3.1465 6.0105 6.4215 1.2375 1.5750 2.0669 4.7219 2.5533 3.6613 5.1845 2.0687 2.2393 1.5492 1.6289 2.7711 2.3069 1.5245 1.5526 1.0149 1.1525 1.2712 1.1094 1.4401 1.3723 1.3640 1.2360 1.5050 1.3266 1.5069 2.8272 4.3816 6.2572 7.0840 1.0877 1.0882 1.0903 1.0921 1.0854 1.0950 1.0867 1.1055 1.1068 0.0851 0.1846 0.2973 0.2341 0.1471 0.3189 0.3488 0.8805 1.2902 0.3523 0.4946 0.7435 1.8435 1.0377 1.7220 2.5256 1.0151 1.1541 0.8243 0.8695 1.5237 1.4571 1.0098 1.0422 0.7706 0.9036 1.0795 1.0004 1.3614 1.3064 1.3154 1.2392 1.6130 1.4244 1.8291 4.0604 6.4247 10.9251 12.8513 6.5279 6.5333 6.6871 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