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) 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RM062X 6-31G(d) FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq M062X/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5171,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3337,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3337,-.515,-2.3175; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench631/M062X/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq M062X/6-31G( 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5148 1.6318 1.0804 1.4124 1.6318 1.0804 1.4124 1.0789 1.3679 1.0815 1.424 1.0814 1.5423 1.5423 1.0794 1.3611 1.0811 1.0794 1.3611 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.0835 118.3389 112.0428 115.0001 120.2166 115.0835 118.3389 112.0428 115.0001 120.2166 115.0392 115.2211 115.0392 115.2211 122.7009 120.9164 118.9468 120.1367 117.9977 114.854 114.854 113.8298 113.8298 73.6847 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -152.1024 152.1024 0.0 -3.5399 148.0012 -145.5292 6.0119 37.7824 -140.2507 -32.9257 149.0411 -171.5843 10.3825 3.5399 -148.0012 145.5292 -6.0119 -37.7824 140.2507 32.9257 -149.0411 171.5843 -10.3825 -149.1319 30.8681 149.1319 -30.8681 0.0 180.0 180.0 -41.3624 41.3624 0.0 138.6376 -138.6376 -152.3718 13.7292 -12.0041 154.0968 97.3207 -96.5783 152.3718 -13.7292 12.0041 -154.0968 -97.3207 96.5783 23.3524 -158.6353 -171.6904 6.3219 -23.3524 158.6353 171.6904 -6.3219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 90 63 A' A" 90 63 A' A" 288 153 435.1524578997 12 2.25e+00 60 F Berny optimization. saddle point Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01239 0.00690 0.01182 0.01353 0.01430 0.01738 0.01795 0.01931 0.02053 0.02162 0.02330 0.02685 0.03020 0.03282 0.05517 0.05640 0.06257 0.06541 0.06841 0.10047 0.10245 0.10600 0.10903 0.10943 0.11340 0.12730 0.14240 0.14491 0.16489 0.17694 0.22265 0.23473 0.30060 0.32591 0.37516 0.37635 0.38049 0.38104 0.38109 0.38171 0.38454 0.38470 0.38539 0.39167 0.39197 0.42967 0.47960 0.55315 A24 D44 D38 D53 D49 1 -0.33795 0.29734 -0.29734 -0.23017 0.23017 D50 D54 D42 D48 D35 1 2 0.00033612 0.00000026 0.00000551 0.00000550 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A34 A35 A36 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 D53 D54 D55 D56 2.84554 3.08063 2.04943 2.69827 3.08063 2.04943 2.69827 2.04564 2.59452 2.05093 2.71795 2.05152 2.91251 2.91251 2.04725 2.56878 2.04934 2.04725 2.56878 2.04934 2.01064 2.07593 1.94450 2.01048 2.09225 2.01064 2.07593 1.94450 2.01048 2.09225 2.01410 2.00768 2.01410 2.00768 2.13955 2.11200 2.07328 2.09791 2.04441 1.99300 1.99300 1.98344 1.98344 1.36051 2.02514 2.08080 2.16514 2.08978 2.08140 2.11101 2.02514 2.08080 2.16514 2.08978 2.08140 2.11101 -0.00000 -2.66668 2.66668 -0.00000 -0.06690 2.57924 -2.52563 0.12051 0.68378 -2.41027 -0.55801 2.63113 -2.95523 0.23391 0.06690 -2.57924 2.52563 -0.12051 -0.68378 2.41027 0.55801 -2.63113 2.95523 -0.23391 -2.60673 0.53486 2.60673 -0.53486 -0.00000 3.14159 3.14159 -0.76086 0.76086 -0.00000 2.38074 -2.38074 -2.67174 0.31008 -0.26418 2.71764 1.66867 -1.63269 2.67174 -0.31008 0.26418 -2.71764 -1.66867 1.63269 0.34455 -2.84541 -2.97045 0.12277 -0.34455 2.84541 2.97045 -0.12277 0.00004 -0.00002 0.00000 0.00006 -0.00002 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00006 0.00006 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00039 -0.00019 -0.00008 -0.00010 -0.00019 -0.00008 -0.00010 -0.00008 -0.00005 -0.00006 -0.00020 -0.00009 0.00046 0.00046 -0.00008 0.00000 -0.00007 -0.00008 0.00000 -0.00007 -0.00002 -0.00007 0.00008 0.00002 0.00004 -0.00002 -0.00007 0.00008 0.00002 0.00004 -0.00009 -0.00003 -0.00009 -0.00003 0.00008 -0.00011 0.00015 -0.00004 0.00017 0.00003 0.00003 0.00003 0.00003 -0.00056 0.00010 -0.00024 -0.00018 0.00009 -0.00011 0.00002 0.00010 -0.00024 -0.00018 0.00009 -0.00011 0.00002 0.00000 0.00007 -0.00007 0.00000 0.00009 0.00003 -0.00011 -0.00016 -0.00033 -0.00051 -0.00020 -0.00038 -0.00043 -0.00061 -0.00009 -0.00003 0.00011 0.00016 0.00033 0.00051 0.00020 0.00038 0.00043 0.00061 0.00011 0.00011 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00032 -0.00032 0.00000 0.00032 -0.00032 0.00101 -0.00069 0.00137 -0.00033 0.00120 -0.00050 -0.00101 0.00069 -0.00137 0.00033 -0.00120 0.00050 0.00059 0.00077 -0.00122 -0.00104 -0.00059 -0.00077 0.00122 0.00104 -0.00010 0.00007 0.00007 0.00004 0.00007 0.00007 0.00004 0.00008 0.00010 0.00006 0.00011 0.00007 -0.00021 -0.00021 0.00008 0.00024 0.00007 0.00008 0.00024 0.00007 -0.00002 0.00002 0.00002 -0.00005 -0.00000 -0.00002 0.00002 0.00002 -0.00005 -0.00000 -0.00001 0.00007 -0.00001 0.00007 -0.00005 0.00005 -0.00007 0.00002 0.00005 0.00007 0.00007 0.00001 0.00001 -0.00031 -0.00012 0.00008 -0.00005 -0.00013 0.00014 0.00001 -0.00012 0.00008 -0.00005 -0.00013 0.00014 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00003 -0.00018 -0.00051 -0.00020 -0.00053 -0.00018 -0.00051 0.00000 0.00000 -0.00003 -0.00003 0.00018 0.00051 0.00020 0.00053 0.00018 0.00051 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00016 -0.00016 0.00000 0.00016 -0.00016 0.00025 -0.00032 0.00041 -0.00016 0.00030 -0.00027 -0.00025 0.00032 -0.00041 0.00016 -0.00030 0.00027 0.00038 0.00072 -0.00024 0.00010 -0.00038 -0.00072 0.00024 -0.00010 0.00029 -0.00012 -0.00000 -0.00006 -0.00012 -0.00000 -0.00006 -0.00000 0.00005 0.00000 -0.00009 -0.00002 0.00025 0.00025 -0.00001 0.00024 -0.00000 -0.00001 0.00024 -0.00000 -0.00004 -0.00004 0.00010 -0.00002 0.00004 -0.00004 -0.00004 0.00010 -0.00002 0.00004 -0.00010 0.00004 -0.00010 0.00004 0.00002 -0.00006 0.00008 -0.00003 0.00022 0.00010 0.00010 0.00005 0.00005 -0.00087 0.00000 -0.00014 -0.00020 -0.00003 0.00003 0.00003 0.00000 -0.00014 -0.00020 -0.00003 0.00003 0.00003 0.00000 0.00006 -0.00006 0.00000 0.00008 0.00003 -0.00008 -0.00013 -0.00051 -0.00102 -0.00041 -0.00091 -0.00060 -0.00111 -0.00008 -0.00003 0.00008 0.00013 0.00051 0.00102 0.00041 0.00091 0.00060 0.00111 0.00009 0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00047 -0.00047 0.00000 0.00047 -0.00047 0.00125 -0.00102 0.00178 -0.00049 0.00149 -0.00077 -0.00125 0.00102 -0.00178 0.00049 -0.00149 0.00077 0.00098 0.00150 -0.00146 -0.00095 -0.00098 -0.00150 0.00146 0.00095 2.84583 3.08051 2.04943 2.69822 3.08051 2.04943 2.69822 2.04564 2.59457 2.05093 2.71785 2.05150 2.91276 2.91276 2.04724 2.56902 2.04934 2.04724 2.56902 2.04934 2.01060 2.07589 1.94460 2.01046 2.09229 2.01060 2.07589 1.94460 2.01046 2.09229 2.01400 2.00772 2.01400 2.00772 2.13958 2.11194 2.07337 2.09788 2.04463 1.99310 1.99310 1.98349 1.98349 1.35964 2.02514 2.08066 2.16494 2.08975 2.08142 2.11103 2.02514 2.08066 2.16494 2.08975 2.08142 2.11103 0.00000 -2.66662 2.66662 0.00000 -0.06682 2.57927 -2.52571 0.12038 0.68326 -2.41129 -0.55841 2.63021 -2.95583 0.23280 0.06682 -2.57927 2.52571 -0.12038 -0.68326 2.41129 0.55841 -2.63021 2.95583 -0.23280 -2.60664 0.53495 2.60664 -0.53495 0.00000 3.14159 3.14159 -0.76039 0.76039 0.00000 2.38120 -2.38120 -2.67049 0.30906 -0.26240 2.71715 1.67017 -1.63347 2.67049 -0.30906 0.26240 -2.71715 -1.67017 1.63347 0.34553 -2.84391 -2.97191 0.12183 -0.34553 2.84391 2.97191 -0.12183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000020 0.001343 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.165713e-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 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5058 1.6302 1.0845 1.4279 1.6302 1.0845 1.4279 1.0825 1.373 1.0853 1.4383 1.0856 1.5412 1.5412 1.0834 1.3593 1.0845 1.0834 1.3593 1.0845 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.2009 118.9418 111.4116 115.192 119.8771 115.2009 118.9418 111.4116 115.192 119.8771 115.3994 115.0317 115.3994 115.0317 122.5873 121.0085 118.7904 120.2011 117.1358 114.1907 114.1907 113.6425 113.6425 77.9515 116.0318 119.221 124.0537 119.7357 119.2552 120.9519 116.0318 119.221 124.0537 119.7357 119.2552 120.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -152.7897 152.7897 0.0 -3.8332 147.7794 -144.7079 6.9047 39.1775 -138.0986 -31.9715 150.7524 -169.3221 13.4019 3.8332 -147.7794 144.7079 -6.9047 -39.1775 138.0986 31.9715 -150.7524 169.3221 -13.4019 -149.3548 30.6452 149.3548 -30.6452 0.0 180.0 180.0 -43.5939 43.5939 0.0 136.4061 -136.4061 -153.0794 17.7664 -15.1363 155.7095 95.6079 -93.5464 153.0794 -17.7664 15.1363 -155.7095 -95.6079 93.5464 19.7413 -163.0299 -170.1943 7.0345 -19.7413 163.0299 170.1943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 0.000000 1.514766 0.000000 1.631753 1.631753 0.000000 1.080434 2.202156 2.270079 0.000000 2.202156 1.080434 2.270079 2.430840 0.000000 2.305799 2.305799 1.078856 2.494716 2.494716 0.000000 2.536894 2.536894 1.367859 3.391327 3.391327 2.151627 0.000000 3.499962 3.499962 2.135619 4.226525 4.226525 2.506463 1.081515 0.000000 2.854773 2.854773 2.405074 3.896186 3.896186 3.407179 1.424018 2.178063 0.000000 3.907910 3.907910 3.370080 4.932323 4.932323 4.290664 2.154752 2.474721 1.081373 0.000000 2.397900 2.924313 2.890179 3.372005 3.983272 3.927462 2.500551 3.411411 1.542307 2.212632 0.000000 3.400235 3.939544 3.955972 4.304282 4.987900 4.986374 3.414729 4.200587 2.235780 2.459472 1.079425 0.000000 1.412400 2.514066 2.570117 2.167532 3.411722 3.444960 2.814942 3.786439 2.501343 3.386615 1.361068 2.155353 0.000000 2.161917 3.419770 3.522112 2.496532 4.183254 4.270594 3.822219 4.727694 3.476701 4.244842 2.126670 2.512847 1.081127 0.000000 2.924313 2.397900 2.890179 3.983272 3.372005 3.927462 2.500551 3.411411 1.542307 2.212632 1.849582 2.449187 2.671007 3.618775 0.000000 3.939544 3.400235 3.955972 4.987900 4.304282 4.986374 3.414729 4.200587 2.235780 2.459472 2.449187 2.613216 3.479655 4.292628 1.079425 0.000000 2.514066 1.412400 2.570117 3.411722 2.167532 3.444960 2.814942 3.786439 2.501343 3.386615 2.671007 3.479655 2.855658 3.795367 1.361068 2.155353 0.000000 3.419770 2.161917 3.522112 4.183254 2.496532 4.270594 3.822219 4.727694 3.476701 4.244842 3.618775 4.292628 3.795367 4.635000 2.126670 2.512847 1.081127 0.000000 C9H9(1+) CS 2 CS 2 CS 2 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;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 2.6062310 2.2497358 2.1815609 -10.77110 -10.76896 -10.76858 -10.76839 -10.76829 -10.76313 -10.76141 -10.73736 -10.73734 -1.21745 -1.11402 -1.05446 -1.05389 -0.92651 -0.90015 -0.89162 -0.81687 -0.76265 -0.75342 -0.73687 -0.71483 -0.71430 -0.70700 -0.62308 -0.61974 -0.61406 -0.61125 -0.60941 -0.55033 -0.52172 -0.44477 -0.21182 -0.17086 -0.06977 -0.05799 -0.00194 -0.00107 0.01280 0.02296 0.02826 0.04219 0.07836 0.08271 0.09323 0.09860 0.11338 0.12036 0.13832 0.13881 0.14654 0.25878 0.27439 0.30150 0.30784 0.31897 0.37575 0.38658 0.38948 0.40079 0.42621 0.44054 0.44185 0.45636 0.51409 0.51563 0.52710 0.53084 0.53135 0.53850 0.55113 0.58047 0.66692 0.67070 0.68672 0.71461 0.73117 0.73173 0.74373 0.75126 0.75259 0.75592 0.75937 0.76352 0.78565 0.79196 0.83851 0.86230 0.86861 0.88036 0.98815 0.99000 1.11743 1.14993 1.18392 1.20444 1.21305 1.25113 1.36772 1.36923 1.37789 1.40548 1.42057 1.44554 1.45082 1.53333 1.61498 1.62387 1.64099 1.67443 1.68522 1.71369 1.77030 1.78451 1.87237 1.91374 1.92518 1.93002 1.94537 1.96718 1.97472 2.01757 2.08637 2.08953 2.10501 2.18156 2.21614 2.23689 2.24342 2.28937 2.34888 2.35423 2.38805 2.40694 2.41219 2.47239 2.49382 2.50194 2.51333 2.57294 2.63203 2.73953 2.74353 2.94689 2.97300 3.96945 4.06480 4.08881 4.09488 4.21853 4.27344 4.30251 4.43757 4.48650 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.241872 -0.241872 -0.268172 0.271331 0.271331 0.274749 0.065193 0.270665 -0.306042 0.268974 -0.227012 0.270834 0.012717 0.261319 -0.227012 0.270834 0.012717 0.261319 1.00000 -0.3162 0.0590 0.0000 0.3216 -41.0119 -34.7325 -43.0299 2.4469 -0.0000 -0.0000 -1.4205 4.8589 -3.4385 2.4469 -0.0000 -0.0000 -14.7498 0.4153 -0.0000 -1.5677 5.0710 0.0000 15.9032 -5.5739 0.0000 0.0000 -266.7932 -319.8616 -285.0810 -12.7589 -0.0000 -1.9126 -0.0000 -0.0000 -0.0000 -97.0855 -89.0977 -102.8914 0.0000 0.0000 -5.0036 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;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.056,-1.2976,.7529;.056,-1.2976,-.7529;-1.3045,-.8078,0;-.0753,-2.2701,1.2147;-.0753,-2.2701,-1.2147;-2.118,-1.522,0;-1.512,.5494,0;-2.516,.9615,0;-.3706,1.4246,0;-.5656,2.4925,0;.7501,1.0009,.9694;1.3825,1.7976,1.3424;.7708,-.2728,1.4439;1.3595,-.5334,2.3166;.7501,1.0009,-.9694;1.3825,1.7976,-1.3424;.7708,-.2728,-1.4439;1.3595,-.5334,-2.3166; 0.000000 1.505794 0.000000 1.630197 1.630197 0.000000 1.084513 2.198697 2.263749 0.000000 2.198697 1.084513 2.263749 2.429351 0.000000 2.311538 2.311538 1.082506 2.491519 2.491519 0.000000 2.537049 2.537049 1.372962 3.389517 3.389517 2.158187 0.000000 3.505035 3.505035 2.144337 4.227938 4.227938 2.515158 1.085303 0.000000 2.856442 2.856442 2.419860 3.900427 3.900427 3.425714 1.438277 2.194760 0.000000 3.913902 3.913902 3.382070 4.939498 4.939498 4.304226 2.161373 2.479535 1.085617 0.000000 2.410814 2.954915 2.903915 3.382450 4.018843 3.940923 2.502149 3.407171 1.541232 2.212680 0.000000 3.418691 3.966143 3.976170 4.322887 5.020937 5.007474 3.426063 4.207031 2.239336 2.465797 1.083357 0.000000 1.427866 2.527280 2.584168 2.181227 3.431193 3.462732 2.823439 3.796213 2.503742 3.393796 1.359339 2.161190 0.000000 2.174475 3.421255 3.540976 2.507772 4.188627 4.293782 3.845005 4.756079 3.491921 4.269524 2.130784 2.526443 1.084465 0.000000 2.954915 2.410814 2.903915 4.018843 3.382450 3.940923 2.502149 3.407171 1.541232 2.212680 1.938843 2.525703 2.728860 3.677402 0.000000 3.966143 3.418691 3.976170 5.020937 4.322887 5.007474 3.426063 4.207031 2.239336 2.465797 2.525703 2.684857 3.524757 4.338479 1.083357 0.000000 2.527280 1.427866 2.584168 3.431193 2.181227 3.462732 2.823439 3.796213 2.503742 3.393796 2.728860 3.524757 2.887741 3.815173 1.359339 2.161190 0.000000 3.421255 2.174475 3.540976 4.188627 2.507772 4.293782 3.845005 4.756079 3.491921 4.269524 3.677402 4.338479 3.815173 4.633201 2.130784 2.526443 1.084465 0.000000 C9H9(1+) CS 2 CS 2 CS 2 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;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0359,-1.2997,.7529;.0359,-1.2997,-.7529;-1.3164,-.7879,0;-.1111,-2.2699,1.2147;-.1111,-2.2699,-1.2147;-2.1414,-1.4887,0;-1.5018,.5725,0;-2.499,1.0009,0;-.3464,1.4291,0;-.524,2.5001,0;.7673,.9873,.9694;1.4125,1.7735,1.3424;.7673,-.2866,1.4439;1.3516,-.5567,2.3166;.7673,.9873,-.9694;1.4125,1.7735,-1.3424;.7673,-.2866,-1.4439;1.3516,-.5567,-2.3166; 2.5717684 2.2441272 2.1421210 = 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 (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') 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=120227530. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 8.41D-02 1.08D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 5.90D-03 1.80D-02. 36 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 2.86D-04 3.55D-03. 36 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 5.62D-06 4.92D-04. 36 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 4.79D-08 3.17D-05. 36 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 2.18D-10 2.37D-06. 34 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 8.00D-13 1.36D-07. 2 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 2.63D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 252 with 39 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 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 -0.002931120 -0.001446256 -0.001846038 -0.002931120 -0.001446256 0.001846038 0.004545475 -0.005931976 0.000000000 -0.000603287 -0.002406247 0.000977048 -0.000603287 -0.002406247 -0.000977048 -0.001785026 -0.001984560 0.000000000 -0.003365223 0.003298938 -0.000000000 -0.002326205 0.000927933 -0.000000000 0.000126936 0.002161603 -0.000000000 -0.000181502 0.002647303 -0.000000000 0.000555874 0.004371229 -0.005427253 0.001540041 0.002096123 0.000659196 0.001764831 -0.002597132 0.003972404 0.001166432 -0.000577338 0.002054127 0.000555874 0.004371229 0.005427253 0.001540041 0.002096123 -0.000659196 0.001764831 -0.002597132 -0.003972404 0.001166432 -0.000577338 -0.002054127 0.005931976 0.002437489 10 -347.866493956 PT1288S Fri Mar 1 13:24:52 2024 1-A'. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.029458 0.029458 0.006577 0.335858 -0.037068 0.043822 0.274036 0.043822 0.274036 1.00000 -10.77266 -10.77155 -10.77116 -10.77088 -10.76631 -10.76623 -10.76297 -10.73523 -10.73521 -1.21276 -1.10980 -1.05147 -1.05122 -0.92506 -0.89885 -0.88737 -0.81364 -0.76431 -0.75188 -0.73249 -0.71294 -0.71249 -0.70409 -0.62384 -0.61972 -0.61129 -0.60858 -0.60648 -0.55286 -0.51538 -0.44630 -0.22104 -0.16305 -0.07967 -0.05800 -0.00533 -0.00199 0.01202 0.02273 0.02718 0.04039 0.07453 0.08048 0.08998 0.09382 0.10864 0.12059 0.13958 0.14138 0.14617 0.25532 0.27393 0.29761 0.30462 0.32129 0.37776 0.38356 0.38992 0.39957 0.42383 0.44132 0.44149 0.46103 0.51123 0.51137 0.52567 0.52812 0.53347 0.54432 0.55593 0.58076 0.66493 0.66945 0.68254 0.71215 0.73040 0.73083 0.73774 0.74777 0.74986 0.75811 0.75834 0.76506 0.78494 0.78888 0.83585 0.85861 0.86908 0.89767 0.98814 0.99151 1.09524 1.12699 1.17826 1.19413 1.20962 1.25652 1.35161 1.35755 1.37345 1.39485 1.41807 1.44734 1.45845 1.52563 1.60350 1.61380 1.63677 1.67176 1.67762 1.70183 1.77069 1.78917 1.86075 1.89602 1.91793 1.91999 1.94130 1.95908 1.98195 2.04104 2.06427 2.08358 2.09902 2.17547 2.18940 2.23074 2.24635 2.28207 2.32606 2.35382 2.37344 2.40702 2.41320 2.46646 2.47967 2.50500 2.50715 2.57126 2.61529 2.73354 2.73834 2.93289 2.95632 3.95796 4.05622 4.08633 4.10923 4.21917 4.25979 4.30728 4.42892 4.49611 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.229979 -0.229979 -0.269768 0.271248 0.271248 0.275483 0.070833 0.273992 -0.322369 0.267081 -0.209536 0.267715 -0.006695 0.259621 -0.209536 0.267715 -0.006695 0.259621 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 105.411 3.662 125.424 0.000 -0.000 105.336 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5154 0.0375 0.0000 0.5168 -40.7721 -34.6744 -43.3142 2.4094 0.0000 0.0000 -1.1852 4.9125 -3.7273 2.4094 0.0000 0.0000 -15.0959 0.2705 0.0000 -1.7678 5.2275 0.0000 15.8458 -5.8846 0.0000 0.0000 -265.7891 -323.0857 -296.6879 -14.1434 0.0000 -2.2936 -0.0000 0.0000 0.0000 -96.6552 -89.7135 -104.0541 0.0000 0.0000 -5.4478 (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") 0 1-A' -347.866494 8.39E-9 2.464E-5 -0.9381557,3.7093041,-2.7711484,1.7167656,0.,0. CS [SG(C3H3),X(C6H6)] -0.2029864 0.0114525 0. -0.000036797 -0.000034463 -0.000007844 -0.000036797 -0.000034463 0.000007844 -0.000012417 0.000001034 0.000000000 -0.000003404 -0.000003269 -0.000001591 -0.000003404 -0.000003269 0.000001591 -0.000000509 0.000001143 -0.000000000 0.000002262 -0.000043649 -0.000000000 -0.000001448 0.000003990 0.000000000 0.000015407 0.000066768 -0.000000000 0.000002583 0.000001816 0.000000000 0.000056524 0.000005451 0.000003468 -0.000024763 -0.000004042 0.000050164 0.000019129 0.000027897 0.000050207 -0.000013630 -0.000007126 0.000008930 0.000056524 0.000005451 -0.000003468 -0.000024763 -0.000004042 -0.000050164 0.000019129 0.000027897 -0.000050207 -0.000013630 -0.000007126 -0.000008930 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.056,-1.2976,.7529;.056,-1.2976,-.7529;-1.3045,-.8078,0;-.0753,-2.2701,1.2147;-.0753,-2.2701,-1.2147;-2.118,-1.522,0;-1.512,.5494,0;-2.516,.9615,0;-.3706,1.4246,0;-.5656,2.4925,0;.7501,1.0009,.9694;1.3825,1.7976,1.3424;.7708,-.2728,1.4439;1.3595,-.5334,2.3166;.7501,1.0009,-.9694;1.3825,1.7976,-1.3424;.7708,-.2728,-1.4439;1.3595,-.5334,-2.3166; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RM062X 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.056,-1.2976,.7529;.056,-1.2976,-.7529;-1.3045,-.8078,0;-.0753,-2.2701,1.2147;-.0753,-2.2701,-1.2147;-2.118,-1.522,0;-1.512,.5494,0;-2.516,.9615,0;-.3706,1.4246,0;-.5656,2.4925,0;.7501,1.0009,.9694;1.3825,1.7976,1.3424;.7708,-.2728,1.4439;1.3595,-.5334,2.3166;.7501,1.0009,-.9694;1.3825,1.7976,-1.3424;.7708,-.2728,-1.4439;1.3595,-.5334,-2.3166; 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 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5058 1.6302 1.0845 1.4279 1.6302 1.0845 1.4279 1.0825 1.373 1.0853 1.4383 1.0856 1.5412 1.5412 1.0834 1.3593 1.0845 1.0834 1.3593 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.2009 118.9418 111.4116 115.192 119.8771 115.2009 118.9418 111.4116 115.192 119.8771 115.3994 115.0317 115.3994 115.0317 122.5873 121.0085 118.7904 120.2011 117.1358 114.1907 114.1907 113.6425 113.6425 77.9515 116.0318 119.221 124.0537 119.7357 119.2552 120.9519 116.0318 119.221 124.0537 119.7357 119.2552 120.9519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -152.7897 152.7897 0.0 -3.8332 147.7794 -144.7079 6.9047 39.1775 -138.0986 -31.9715 150.7524 -169.3221 13.4019 3.8332 -147.7794 144.7079 -6.9047 -39.1775 138.0986 31.9715 -150.7524 169.3221 -13.4019 -149.3548 30.6452 149.3548 -30.6452 0.0 180.0 180.0 -43.5939 43.5939 0.0 136.4061 -136.4061 -153.0794 17.7664 -15.1363 155.7095 95.6079 -93.5464 153.0794 -17.7664 15.1363 -155.7095 -95.6079 93.5464 19.7413 -163.0299 -170.1943 7.0345 -19.7413 163.0299 170.1943 -7.0345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01106 0.00663 0.01204 0.01345 0.01349 0.01676 0.01760 0.01894 0.02065 0.02086 0.02311 0.02827 0.03075 0.03091 0.05536 0.05591 0.06188 0.06571 0.06867 0.09997 0.10384 0.10679 0.10788 0.10835 0.11303 0.12522 0.14291 0.14406 0.16528 0.17424 0.22457 0.23651 0.29838 0.30577 0.35926 0.36316 0.36909 0.37232 0.37240 0.37308 0.37447 0.37683 0.37729 0.37770 0.37779 0.42037 0.48053 0.54936 A24 D38 D44 D54 D50 1 -0.33295 -0.29564 0.29564 -0.24127 0.24127 D49 D53 D48 D42 D35 Angle between quadratic step and forces= 79.50 degrees. 1 2 0.00034363 0.00000026 0.00000031 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A34 A35 A36 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 D53 D54 D55 D56 2.84554 3.08063 2.04943 2.69827 3.08063 2.04943 2.69827 2.04564 2.59452 2.05093 2.71795 2.05152 2.91251 2.91251 2.04725 2.56878 2.04934 2.04725 2.56878 2.04934 2.01064 2.07593 1.94450 2.01048 2.09225 2.01064 2.07593 1.94450 2.01048 2.09225 2.01410 2.00768 2.01410 2.00768 2.13955 2.11200 2.07328 2.09791 2.04441 1.99300 1.99300 1.98344 1.98344 1.36051 2.02514 2.08080 2.16514 2.08978 2.08140 2.11101 2.02514 2.08080 2.16514 2.08978 2.08140 2.11101 -0.00000 -2.66668 2.66668 -0.00000 -0.06690 2.57924 -2.52563 0.12051 0.68378 -2.41027 -0.55801 2.63113 -2.95523 0.23391 0.06690 -2.57924 2.52563 -0.12051 -0.68378 2.41027 0.55801 -2.63113 2.95523 -0.23391 -2.60673 0.53486 2.60673 -0.53486 -0.00000 3.14159 3.14159 -0.76086 0.76086 0.00000 2.38074 -2.38074 -2.67174 0.31008 -0.26418 2.71764 1.66867 -1.63269 2.67174 -0.31008 0.26418 -2.71764 -1.66867 1.63269 0.34455 -2.84541 -2.97045 0.12277 -0.34455 2.84541 2.97045 -0.12277 0.00004 -0.00002 0.00000 0.00006 -0.00002 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00006 0.00006 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00009 -0.00001 -0.00009 -0.00009 -0.00001 -0.00009 0.00000 0.00005 -0.00000 -0.00010 -0.00002 0.00022 0.00022 -0.00001 0.00025 -0.00000 -0.00001 0.00025 -0.00000 -0.00005 -0.00004 0.00013 -0.00003 0.00004 -0.00005 -0.00004 0.00013 -0.00003 0.00004 -0.00010 0.00005 -0.00010 0.00005 0.00002 -0.00005 0.00007 -0.00002 0.00024 0.00012 0.00012 0.00006 0.00006 -0.00096 -0.00001 -0.00013 -0.00020 -0.00005 0.00006 0.00001 -0.00001 -0.00013 -0.00020 -0.00005 0.00006 0.00001 -0.00000 0.00010 -0.00010 -0.00000 0.00011 0.00006 -0.00008 -0.00014 -0.00056 -0.00112 -0.00045 -0.00101 -0.00069 -0.00125 -0.00011 -0.00006 0.00008 0.00014 0.00056 0.00112 0.00045 0.00101 0.00069 0.00125 0.00009 0.00009 -0.00009 -0.00009 -0.00000 -0.00000 -0.00000 0.00052 -0.00052 0.00000 0.00052 -0.00052 0.00115 -0.00111 0.00173 -0.00053 0.00141 -0.00085 -0.00115 0.00111 -0.00173 0.00053 -0.00141 0.00085 0.00108 0.00165 -0.00135 -0.00078 -0.00108 -0.00165 0.00135 0.00078 0.00030 -0.00009 -0.00001 -0.00009 -0.00009 -0.00001 -0.00009 0.00000 0.00005 -0.00000 -0.00010 -0.00002 0.00022 0.00022 -0.00001 0.00025 -0.00000 -0.00001 0.00025 -0.00000 -0.00005 -0.00004 0.00013 -0.00003 0.00004 -0.00005 -0.00004 0.00013 -0.00003 0.00004 -0.00010 0.00005 -0.00010 0.00005 0.00002 -0.00005 0.00007 -0.00002 0.00024 0.00012 0.00012 0.00006 0.00006 -0.00096 -0.00002 -0.00013 -0.00020 -0.00005 0.00006 0.00001 -0.00002 -0.00013 -0.00020 -0.00005 0.00006 0.00001 0.00000 0.00010 -0.00010 0.00000 0.00011 0.00006 -0.00008 -0.00014 -0.00056 -0.00112 -0.00045 -0.00101 -0.00069 -0.00125 -0.00011 -0.00006 0.00008 0.00014 0.00056 0.00112 0.00045 0.00101 0.00069 0.00125 0.00009 0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00052 -0.00052 -0.00000 0.00052 -0.00052 0.00115 -0.00111 0.00173 -0.00053 0.00141 -0.00085 -0.00115 0.00111 -0.00173 0.00053 -0.00141 0.00085 0.00108 0.00165 -0.00135 -0.00078 -0.00108 -0.00165 0.00135 0.00078 2.84584 3.08053 2.04943 2.69819 3.08053 2.04943 2.69819 2.04564 2.59457 2.05092 2.71784 2.05150 2.91272 2.91272 2.04724 2.56903 2.04934 2.04724 2.56903 2.04934 2.01058 2.07588 1.94463 2.01045 2.09229 2.01058 2.07588 1.94463 2.01045 2.09229 2.01400 2.00773 2.01400 2.00773 2.13957 2.11195 2.07335 2.09788 2.04465 1.99312 1.99312 1.98349 1.98349 1.35955 2.02512 2.08067 2.16495 2.08973 2.08146 2.11102 2.02512 2.08067 2.16495 2.08973 2.08146 2.11102 0.00000 -2.66658 2.66658 0.00000 -0.06679 2.57930 -2.52571 0.12037 0.68322 -2.41139 -0.55846 2.63012 -2.95592 0.23265 0.06679 -2.57930 2.52571 -0.12037 -0.68322 2.41139 0.55846 -2.63012 2.95592 -0.23265 -2.60664 0.53495 2.60664 -0.53495 0.00000 3.14159 3.14159 -0.76034 0.76034 0.00000 2.38125 -2.38125 -2.67059 0.30897 -0.26245 2.71711 1.67008 -1.63354 2.67059 -0.30897 0.26245 -2.71711 -1.67008 1.63354 0.34563 -2.84375 -2.97180 0.12199 -0.34563 2.84375 2.97180 -0.12199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000020 0.001480 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.254367e-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 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5058 1.6302 1.0845 1.4279 1.6302 1.0845 1.4279 1.0825 1.373 1.0853 1.4383 1.0856 1.5412 1.5412 1.0834 1.3593 1.0845 1.0834 1.3593 1.0845 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.2009 118.9418 111.4116 115.192 119.8771 115.2009 118.9418 111.4116 115.192 119.8771 115.3994 115.0317 115.3994 115.0317 122.5873 121.0085 118.7904 120.2011 117.1358 114.1907 114.1907 113.6425 113.6425 77.9515 116.0318 119.221 124.0537 119.7357 119.2552 120.9519 116.0318 119.221 124.0537 119.7357 119.2552 120.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -152.7897 152.7897 0.0 -3.8332 147.7794 -144.7079 6.9047 39.1775 -138.0986 -31.9715 150.7524 -169.3221 13.4019 3.8332 -147.7794 144.7079 -6.9047 -39.1775 138.0986 31.9715 -150.7524 169.3221 -13.4019 -149.3548 30.6452 149.3548 -30.6452 0.0 180.0 180.0 -43.5939 43.5939 0.0 136.4061 -136.4061 -153.0794 17.7664 -15.1363 155.7095 95.6079 -93.5464 153.0794 -17.7664 15.1363 -155.7095 -95.6079 93.5464 19.7413 -163.0299 -170.1943 7.0345 -19.7413 163.0299 170.1943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 90 63 A' A" 90 63 A' A" 153 288 153 31 31 432.9530073584 18 18 12 2.25e+00 60 F 0.000000 1.505794 0.000000 1.630197 1.630197 0.000000 1.084513 2.198697 2.263749 0.000000 2.198697 1.084513 2.263749 2.429351 0.000000 2.311538 2.311538 1.082506 2.491519 2.491519 0.000000 2.537049 2.537049 1.372962 3.389517 3.389517 2.158187 0.000000 3.505035 3.505035 2.144337 4.227938 4.227938 2.515158 1.085303 0.000000 2.856442 2.856442 2.419860 3.900427 3.900427 3.425714 1.438277 2.194760 0.000000 3.913902 3.913902 3.382070 4.939498 4.939498 4.304226 2.161373 2.479535 1.085617 0.000000 2.410814 2.954915 2.903915 3.382450 4.018843 3.940923 2.502149 3.407171 1.541232 2.212680 0.000000 3.418691 3.966143 3.976170 4.322887 5.020937 5.007474 3.426063 4.207031 2.239336 2.465797 1.083357 0.000000 1.427866 2.527280 2.584168 2.181227 3.431193 3.462732 2.823439 3.796213 2.503742 3.393796 1.359339 2.161190 0.000000 2.174475 3.421255 3.540976 2.507772 4.188627 4.293782 3.845005 4.756079 3.491921 4.269524 2.130784 2.526443 1.084465 0.000000 2.954915 2.410814 2.903915 4.018843 3.382450 3.940923 2.502149 3.407171 1.541232 2.212680 1.938843 2.525703 2.728860 3.677402 0.000000 3.966143 3.418691 3.976170 5.020937 4.322887 5.007474 3.426063 4.207031 2.239336 2.465797 2.525703 2.684857 3.524757 4.338479 1.083357 0.000000 2.527280 1.427866 2.584168 3.431193 2.181227 3.462732 2.823439 3.796213 2.503742 3.393796 2.728860 3.524757 2.887741 3.815173 1.359339 2.161190 0.000000 3.421255 2.174475 3.540976 4.188627 2.507772 4.293782 3.845005 4.756079 3.491921 4.269524 3.677402 4.338479 3.815173 4.633201 2.130784 2.526443 1.084465 0.000000 C9H9(1+) CS 2 CS 2 CS 2 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;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0359,-1.2997,.7529;.0359,-1.2997,-.7529;-1.3164,-.7879,0;-.1111,-2.2699,1.2147;-.1111,-2.2699,-1.2147;-2.1414,-1.4887,0;-1.5018,.5725,0;-2.499,1.0009,0;-.3464,1.4291,0;-.524,2.5001,0;.7673,.9873,.9694;1.4125,1.7735,1.3424;.7673,-.2866,1.4439;1.3516,-.5567,2.3166;.7673,.9873,-.9694;1.4125,1.7735,-1.3424;.7673,-.2866,-1.4439;1.3516,-.5567,-2.3166; 2.5717684 2.2441272 2.1421210 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') 1 -347.866493956 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=120227530. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 6.56D+01 5.16D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 1.15D+01 7.63D-01. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 3.78D-01 8.66D-02. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 3.31D-03 7.94D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 2.20D-05 5.76D-04. 39 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 1.13D-07 4.53D-05. 31 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 3.70D-10 2.58D-06. 3 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 1.17D-12 1.33D-07. 3 vectors produced by pass 8 Test12= 9.70D-15 2.56D-09 XBig12= 4.09D-15 9.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 271 with 39 vectors. Isotropic polarizability for W= 0.000000 78.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT917.300S Fri Mar 1 13:25:10 2024 -10.77266 -10.77155 -10.77116 -10.77088 -10.76631 -10.76623 -10.76297 -10.73523 -10.73521 -1.21276 -1.10980 -1.05147 -1.05122 -0.92506 -0.89885 -0.88737 -0.81364 -0.76431 -0.75188 -0.73249 -0.71294 -0.71249 -0.70409 -0.62384 -0.61972 -0.61129 -0.60858 -0.60648 -0.55286 -0.51538 -0.44630 -0.22104 -0.16305 -0.07967 -0.05800 -0.00533 -0.00199 0.01202 0.02273 0.02718 0.04039 0.07453 0.08048 0.08998 0.09382 0.10864 0.12059 0.13958 0.14138 0.14617 0.25532 0.27393 0.29761 0.30462 0.32129 0.37776 0.38356 0.38992 0.39957 0.42383 0.44132 0.44149 0.46103 0.51123 0.51137 0.52567 0.52812 0.53347 0.54432 0.55593 0.58076 0.66493 0.66945 0.68254 0.71215 0.73040 0.73083 0.73774 0.74777 0.74986 0.75811 0.75834 0.76506 0.78494 0.78888 0.83585 0.85861 0.86908 0.89767 0.98814 0.99151 1.09524 1.12699 1.17826 1.19413 1.20962 1.25652 1.35161 1.35755 1.37345 1.39485 1.41807 1.44734 1.45845 1.52563 1.60350 1.61380 1.63677 1.67176 1.67762 1.70183 1.77069 1.78917 1.86075 1.89602 1.91793 1.91999 1.94130 1.95908 1.98195 2.04104 2.06427 2.08358 2.09902 2.17547 2.18940 2.23074 2.24635 2.28207 2.32606 2.35382 2.37344 2.40702 2.41320 2.46646 2.47967 2.50500 2.50715 2.57126 2.61529 2.73354 2.73834 2.93289 2.95632 3.95796 4.05622 4.08633 4.10923 4.21917 4.25979 4.30728 4.42892 4.49611 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.229979 -0.229979 -0.269768 0.271248 0.271248 0.275483 0.070834 0.273991 -0.322369 0.267081 -0.209536 0.267715 -0.006695 0.259621 -0.209536 0.267715 -0.006695 0.259621 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.041269 0.041269 0.005716 0.344825 -0.055288 0.058179 0.252925 0.058179 0.252925 1.00000 75.427 3.733 87.383 0.000 -0.000 73.438 104.548 3.737 128.321 -0.000 0.000 104.127 -265.7223 -11.5944 -8.9037 0.0006 0.0006 0.0008 7.1982 299.0226 415.4114 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 A'|A"|A"|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A"|A'|A'|A"|A'|A'|A"|A"|A'|A'|A"|A"|A"|A'|A"|A'|A'|A'|A"|A'|A'|A'|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A' -265.7222 299.0223 415.4113 474.5329 480.8373 503.1016 521.8624 595.7198 633.7332 674.1450 728.0250 755.9560 807.8109 848.8191 897.2549 914.9797 931.6117 933.3391 961.3563 983.0412 1011.8661 1020.1735 1075.4493 1086.2064 1102.4289 1134.6975 1160.6062 1167.3479 1184.3392 1191.7218 1271.6718 1323.7493 1337.9524 1428.8017 1449.1558 1464.4123 1543.3789 1625.9613 1641.3702 3229.3508 3247.0695 3251.4667 3257.2431 3258.9916 3261.2286 3278.5431 3279.8453 3281.6048 6.2848 4.1027 5.1295 2.3143 2.4332 5.3442 6.5138 5.5229 2.4153 5.1819 2.9458 1.5199 1.5837 1.9182 2.5740 1.8314 2.0410 2.9288 1.4797 1.5694 1.2906 1.7890 1.7674 1.4760 1.2858 1.2613 1.1495 1.0953 1.1200 1.3257 2.0085 1.2376 1.2581 2.5570 1.9017 1.9806 3.0705 5.3226 6.0264 1.0917 1.0910 1.0910 1.0924 1.0911 1.0925 1.0995 1.0972 1.0983 0.2615 0.2161 0.5215 0.3070 0.3315 0.7970 1.0452 1.1548 0.5715 1.3875 0.9199 0.5118 0.6089 0.8143 1.2209 0.9033 1.0437 1.5032 0.8057 0.8936 0.7786 1.0970 1.2044 1.0260 0.9207 0.9568 0.9123 0.8794 0.9256 1.1093 1.9137 1.2777 1.3269 3.0755 2.3530 2.5025 4.3093 8.2907 9.5658 6.7076 6.7774 6.7960 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