Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 171 (5D, 7F) def2SVP 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RmPW1PW91 def2SVP FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq mpw1pw91/def2SVP 108.0963 1 1 AuxInfo=1/0/N:1;2;3;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/bench/mpw1pw91/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq mpw1pw91/def 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 105 75 A' A" 99 72 A' A" 288 180 435.1524578997 12 2.25e+00 60 F Berny optimization. saddle point Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01334 0.00612 0.01151 0.01341 0.01351 0.01715 0.01755 0.01916 0.02030 0.02198 0.02345 0.02701 0.02988 0.03188 0.05428 0.05574 0.06123 0.06417 0.06826 0.09966 0.10051 0.10444 0.10722 0.10757 0.11096 0.12501 0.14131 0.14432 0.16377 0.17548 0.22112 0.23198 0.29748 0.33083 0.38341 0.38584 0.38958 0.38988 0.39018 0.39035 0.39307 0.39399 0.39462 0.39501 0.39707 0.43116 0.48146 0.55249 A24 D38 D44 D53 D49 1 -0.34771 -0.30350 0.30350 -0.23562 0.23562 D42 D48 D50 D54 D32 1 2 0.00025473 0.00000005 0.00000829 0.00000829 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 2.83871 3.06478 2.06312 2.70361 3.06478 2.06312 2.70361 2.05990 2.60110 2.06249 2.72519 2.06450 2.90025 2.90025 2.06077 2.56962 2.06131 2.06077 2.56962 2.06131 2.01219 2.08052 1.95127 2.01378 2.08332 2.01219 2.08052 1.95127 2.01378 2.08332 2.02239 2.00789 2.02239 2.00789 2.12882 2.11411 2.06702 2.10206 2.03236 1.98953 1.98953 1.98246 1.98246 1.39649 2.03355 2.08219 2.15901 2.08941 2.08210 2.11082 2.03355 2.08219 2.15901 2.08941 2.08210 2.11082 -0.00000 -2.65828 2.65828 -0.00000 -0.05910 2.57962 -2.51554 0.12318 0.69552 -2.40219 -0.54739 2.63809 -2.94915 0.23633 0.05910 -2.57962 2.51554 -0.12318 -0.69552 2.40219 0.54739 -2.63809 2.94915 -0.23633 -2.60504 0.53655 2.60504 -0.53655 -0.00000 3.14159 3.14159 -0.78055 0.78055 -0.00000 2.36105 -2.36105 -2.66300 0.34458 -0.27940 2.72818 1.66658 -1.60903 2.66300 -0.34458 0.27940 -2.72818 -1.66658 1.60903 0.31390 -2.87231 -2.97190 0.12507 -0.31390 2.87231 2.97190 -0.12507 -0.00005 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00007 -0.00007 -0.00001 -0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00016 -0.00001 -0.00004 -0.00016 -0.00003 0.00001 -0.00004 -0.00011 -0.00004 -0.00021 -0.00021 -0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00003 -0.00003 -0.00010 0.00008 0.00000 0.00005 -0.00003 -0.00010 0.00008 0.00000 0.00005 -0.00000 0.00006 -0.00000 0.00006 -0.00007 0.00006 -0.00010 0.00004 0.00003 0.00008 0.00008 0.00000 0.00000 -0.00037 -0.00008 0.00005 -0.00002 -0.00008 0.00011 -0.00003 -0.00008 0.00005 -0.00002 -0.00008 0.00011 -0.00003 -0.00000 0.00016 -0.00016 -0.00000 0.00007 0.00003 -0.00011 -0.00016 0.00005 0.00016 0.00008 0.00019 -0.00014 -0.00003 -0.00007 -0.00003 0.00011 0.00016 -0.00005 -0.00016 -0.00008 -0.00019 0.00014 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00018 -0.00018 0.00000 0.00018 -0.00018 -0.00061 -0.00022 -0.00043 -0.00004 -0.00056 -0.00017 0.00061 0.00022 0.00043 0.00004 0.00056 0.00017 0.00014 0.00003 0.00055 0.00044 -0.00014 -0.00003 -0.00055 -0.00044 0.00000 0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00003 -0.00003 -0.00015 0.00003 -0.00003 -0.00015 -0.00002 0.00000 -0.00004 -0.00009 -0.00003 -0.00021 -0.00021 -0.00003 0.00002 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 -0.00009 0.00008 0.00001 0.00004 -0.00003 -0.00009 0.00008 0.00001 0.00004 -0.00000 0.00006 -0.00000 0.00006 -0.00006 0.00006 -0.00009 0.00003 0.00004 0.00009 0.00009 0.00001 0.00001 -0.00037 -0.00006 0.00009 0.00002 -0.00008 0.00010 -0.00003 -0.00006 0.00009 0.00002 -0.00008 0.00010 -0.00003 0.00000 0.00015 -0.00015 0.00000 0.00006 0.00003 -0.00011 -0.00014 0.00004 0.00017 0.00006 0.00019 -0.00014 -0.00001 -0.00006 -0.00003 0.00011 0.00014 -0.00004 -0.00017 -0.00006 -0.00019 0.00014 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00018 -0.00018 0.00000 0.00018 -0.00018 -0.00061 -0.00023 -0.00043 -0.00005 -0.00056 -0.00018 0.00061 0.00023 0.00043 0.00005 0.00056 0.00018 0.00016 0.00004 0.00057 0.00045 -0.00016 -0.00004 -0.00057 -0.00045 2.83871 3.06481 2.06308 2.70346 3.06481 2.06308 2.70346 2.05988 2.60110 2.06246 2.72511 2.06447 2.90003 2.90003 2.06074 2.56964 2.06128 2.06074 2.56964 2.06128 2.01216 2.08044 1.95134 2.01378 2.08336 2.01216 2.08044 1.95134 2.01378 2.08336 2.02239 2.00795 2.02239 2.00795 2.12876 2.11417 2.06693 2.10209 2.03241 1.98962 1.98962 1.98247 1.98247 1.39612 2.03349 2.08228 2.15903 2.08934 2.08221 2.11078 2.03349 2.08228 2.15903 2.08934 2.08221 2.11078 0.00000 -2.65813 2.65813 0.00000 -0.05903 2.57965 -2.51564 0.12305 0.69556 -2.40202 -0.54733 2.63827 -2.94929 0.23632 0.05903 -2.57965 2.51564 -0.12305 -0.69556 2.40202 0.54733 -2.63827 2.94929 -0.23632 -2.60503 0.53656 2.60503 -0.53656 0.00000 3.14159 3.14159 -0.78037 0.78037 0.00000 2.36122 -2.36122 -2.66361 0.34435 -0.27983 2.72813 1.66601 -1.60921 2.66361 -0.34435 0.27983 -2.72813 -1.66601 1.60921 0.31407 -2.87227 -2.97133 0.12551 -0.31407 2.87227 2.97133 -0.12551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.001526 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.729690e-08 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 1.5022 1.6218 1.0918 1.4307 1.6218 1.0918 1.4307 1.0901 1.3764 1.0914 1.4421 1.0925 1.5347 1.5347 1.0905 1.3598 1.0908 1.0905 1.3598 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 18 115.2898 119.2051 111.7994 115.3809 119.3654 115.2898 119.2051 111.7994 115.3809 119.3654 115.8746 115.0437 115.8746 115.0437 121.9725 121.1294 118.4315 120.4391 116.4459 113.9917 113.9917 113.5863 113.5863 80.013 116.5141 119.3005 123.7022 119.7145 119.2958 120.941 116.5141 119.3005 123.7022 119.7145 119.2958 120.941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -152.3083 152.3083 0.0 -3.3861 147.8014 -144.1296 7.0579 39.8504 -137.6352 -31.3632 151.1512 -168.9738 13.5407 3.3861 -147.8014 144.1296 -7.0579 -39.8504 137.6352 31.3632 -151.1512 168.9738 -13.5407 -149.2579 30.7421 149.2579 -30.7421 0.0 180.0 180.0 -44.7221 44.7221 0.0 135.2779 -135.2779 -152.5786 19.743 -16.0084 156.3132 95.4878 -92.1906 152.5786 -19.743 16.0084 -156.3132 -95.4878 92.1906 17.9854 -164.5714 -170.2774 7.1658 -17.9854 164.5714 170.2774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.47417 -10.47206 -10.47185 -10.47135 -10.47135 -10.46792 -10.46199 -10.43991 -10.43987 -1.14088 -1.04160 -0.98012 -0.97908 -0.86452 -0.83459 -0.82751 -0.75981 -0.70516 -0.69985 -0.69146 -0.66529 -0.66431 -0.65774 -0.58308 -0.57843 -0.57368 -0.56948 -0.56791 -0.51699 -0.48976 -0.41502 -0.25197 -0.21304 -0.11511 -0.11102 -0.06691 -0.05067 -0.04884 -0.04167 -0.02816 -0.01635 0.01514 0.01517 0.02489 0.03387 0.05164 0.06202 0.08062 0.08561 0.09121 0.16428 0.18913 0.19753 0.21912 0.24069 0.24354 0.25724 0.29356 0.29357 0.32488 0.33086 0.36246 0.36264 0.36349 0.37200 0.37881 0.41710 0.42202 0.42512 0.43752 0.47834 0.47858 0.47949 0.48916 0.49649 0.49655 0.52826 0.54407 0.54900 0.55769 0.56556 0.56776 0.57460 0.59603 0.60688 0.61101 0.62980 0.63276 0.63291 0.67120 0.67224 0.78748 0.79403 0.85773 0.87075 0.96798 0.99935 1.09600 1.11732 1.13919 1.17350 1.22340 1.27648 1.28075 1.31929 1.34448 1.38580 1.41641 1.44479 1.45332 1.47087 1.49762 1.51428 1.52163 1.60274 1.60545 1.61952 1.62260 1.64017 1.64582 1.65217 1.66726 1.68238 1.71460 1.75314 1.76931 1.78088 1.79140 1.79967 1.80300 1.81761 1.83080 1.83139 1.83640 1.88704 1.90302 1.92991 1.97459 1.97464 2.01381 2.05185 2.06561 2.09028 2.09711 2.17741 2.21520 2.22107 2.27013 2.28542 2.29069 2.32376 2.39652 2.41185 2.44482 2.48027 2.51574 2.58822 2.60378 2.61120 2.62938 2.64088 2.66976 2.67230 2.70748 2.78746 2.79805 2.93217 2.93702 2.98290 3.26468 3.29802 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 -0.086793 -0.086793 -0.169166 0.115133 0.115133 0.118867 0.274440 0.099939 -0.080052 0.109639 -0.134470 0.114612 0.221849 0.092835 -0.134470 0.114612 0.221849 0.092835 1.00000 -0.3215 0.0632 0.0000 0.3276 -41.3739 -35.2339 -43.2073 2.2608 0.0000 -0.0000 -1.4356 4.7045 -3.2689 2.2608 0.0000 -0.0000 -14.2089 0.4366 -0.0000 -1.5126 4.7133 -0.0000 15.1499 -5.2587 0.0000 0.0000 -269.9847 -322.3647 -287.4716 -13.1122 0.0000 -2.3332 -0.0000 -0.0000 -0.0000 -98.1342 -89.9891 -103.8745 0.0000 0.0000 -5.1293 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:.0535,-1.2966,.7511;.0535,-1.2966,-.7511;-1.2989,-.8097,0;-.0718,-2.2757,1.2175;-.0718,-2.2757,-1.2175;-2.1253,-1.5205,0;-1.5078,.5508,0;-2.5169,.9667,0;-.3586,1.422,0;-.5617,2.4954,0;.7406,1.005,.9866;1.3777,1.8022,1.3711;.7696,-.2734,1.4492;1.3653,-.5402,2.3231;.7406,1.005,-.9866;1.3777,1.8022,-1.3711;.7696,-.2734,-1.4492;1.3653,-.5402,-2.3231; 0.000000 1.502178 0.000000 1.621813 1.621813 0.000000 1.091753 2.202198 2.266554 0.000000 2.202198 1.091753 2.266554 2.434966 0.000000 2.315488 2.315488 1.090052 2.503855 2.503855 0.000000 2.532747 2.532747 1.376443 3.396120 3.396120 2.161426 0.000000 3.506239 3.506239 2.153854 4.239579 4.239579 2.517895 1.091425 0.000000 2.850315 2.850315 2.421653 3.903472 3.903472 3.432130 1.442109 2.205830 0.000000 3.914275 3.914275 3.386282 4.948282 4.948282 4.309572 2.162521 2.481869 1.092486 0.000000 2.413398 2.964580 2.902718 3.387605 4.034945 3.945199 2.496992 3.403827 1.534744 2.211505 0.000000 3.426332 3.982338 3.983159 4.330510 5.042863 5.019038 3.431008 4.212551 2.244764 2.474198 1.090513 0.000000 1.430688 2.529962 2.581912 2.184192 3.439198 3.469228 2.822415 3.799865 2.499417 3.396863 1.359783 2.164218 0.000000 2.182648 3.426877 3.545033 2.509851 4.196770 4.306004 3.852525 4.768544 3.495528 4.280790 2.136371 2.528503 1.090796 0.000000 2.964580 2.413398 2.902718 4.034945 3.387605 3.945199 2.496992 3.403827 1.534744 2.211505 1.973296 2.569121 2.751057 3.705747 0.000000 3.982338 3.426332 3.983159 5.042863 4.330510 5.019038 3.431008 4.212551 2.244764 2.474198 2.569121 2.742195 3.554108 4.374279 1.090513 0.000000 2.529962 1.430688 2.581912 3.439198 2.184192 3.469228 2.822415 3.799865 2.499417 3.396863 2.751057 3.554108 2.898352 3.828365 1.359783 2.164218 0.000000 3.426877 2.182648 3.545033 4.196770 2.509851 4.306004 3.852525 4.768544 3.495528 4.280790 3.705747 4.374279 3.828365 4.646276 2.136371 2.528503 1.090796 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:.0255,-1.2993,.7511;.0255,-1.2993,-.7511;-1.3156,-.7818,0;-.122,-2.2753,1.2175;-.122,-2.2753,-1.2175;-2.1578,-1.4737,0;-1.4936,.5831,0;-2.4929,1.0218,0;-.3248,1.4279,0;-.5036,2.5057,0;.7645,.9861,.9866;1.4196,1.7686,1.3711;.7645,-.2926,1.4492;1.354,-.5729,2.3231;.7645,.9861,-.9866;1.4196,1.7686,-1.3711;.7645,-.2926,-1.4492;1.354,-.5729,-2.3231; 2.5639413 2.2498050 2.1284182 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. : IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(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=162305350. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 1.11D-14 2.56D-09 XBig12= 1.27D-01 1.44D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.11D-14 2.56D-09 XBig12= 2.43D-02 5.52D-02. 36 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 5.48D-04 4.51D-03. 36 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 9.58D-06 4.35D-04. 36 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 3.68D-08 2.53D-05. 36 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 6.84D-11 1.23D-06. 14 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 9.71D-14 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 230 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 -0.005038636 0.003794740 -0.006361458 -0.005038636 0.003794740 0.006361458 0.013647668 -0.006475705 0.000000000 -0.000479454 -0.006866670 0.003473193 -0.000479454 -0.006866670 -0.003473193 -0.006194493 -0.005047872 -0.000000000 -0.001605581 0.005116511 -0.000000000 -0.006368804 0.002506132 0.000000000 0.005124317 -0.004513806 0.000000000 -0.001353674 0.007230470 -0.000000000 -0.004347678 0.004349932 -0.012114752 0.004611688 0.005491128 0.003148319 0.000191834 -0.004737141 0.002326885 0.003437528 -0.001439854 0.005827164 -0.004347678 0.004349932 0.012114752 0.004611688 0.005491128 -0.003148319 0.000191834 -0.004737141 -0.002326885 0.003437528 -0.001439854 -0.005827164 0.013647668 0.005075563 9 -347.698650961 PT1456.100S Fri Mar 1 01:33:49 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 0.028340 0.028340 -0.050298 0.374379 0.029587 -0.019858 0.314684 -0.019858 0.314684 1.00000 -10.47658 -10.47528 -10.47507 -10.47484 -10.46839 -10.46832 -10.46808 -10.43732 -10.43727 -1.13651 -1.03704 -0.97650 -0.97520 -0.86200 -0.83259 -0.82157 -0.75551 -0.70688 -0.69706 -0.68583 -0.66163 -0.66162 -0.65282 -0.58387 -0.57747 -0.56846 -0.56599 -0.56460 -0.52145 -0.47970 -0.41661 -0.26533 -0.20209 -0.12924 -0.11283 -0.06873 -0.05159 -0.05102 -0.04436 -0.02782 -0.01817 0.01153 0.01178 0.02116 0.03036 0.04272 0.06560 0.08169 0.08611 0.09103 0.16255 0.18729 0.20148 0.22026 0.23461 0.24298 0.25565 0.28551 0.28964 0.32275 0.32739 0.35970 0.36329 0.36849 0.37374 0.37969 0.41361 0.42418 0.43047 0.43824 0.47476 0.47590 0.47672 0.49113 0.49304 0.49392 0.52284 0.53812 0.54468 0.55701 0.56045 0.56521 0.56629 0.58779 0.60492 0.60972 0.62814 0.63664 0.64362 0.66935 0.67357 0.77303 0.78521 0.86196 0.86968 0.94813 0.99853 1.07871 1.11876 1.13227 1.18083 1.19837 1.26423 1.27447 1.31444 1.34694 1.38667 1.41033 1.44536 1.45019 1.46927 1.50954 1.51636 1.51888 1.59066 1.59406 1.61390 1.61554 1.63631 1.64205 1.65013 1.66619 1.66846 1.69908 1.74338 1.74928 1.76967 1.78212 1.79388 1.80919 1.81273 1.82219 1.82948 1.84778 1.88117 1.89032 1.91988 1.95950 1.96266 2.00633 2.03825 2.05621 2.06955 2.09235 2.15324 2.20245 2.20790 2.24559 2.24788 2.30018 2.30531 2.39918 2.40461 2.42137 2.46359 2.51664 2.55946 2.57785 2.60080 2.61480 2.62344 2.64888 2.65842 2.69678 2.76618 2.79405 2.90806 2.91090 2.96209 3.23129 3.27271 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 -0.072865 -0.072865 -0.181523 0.122024 0.122024 0.126507 0.272124 0.112164 -0.098107 0.112535 -0.119750 0.117330 0.182838 0.098574 -0.119750 0.117330 0.182838 0.098574 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 135.200 1.868 150.226 0.000 0.000 133.954 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6137 0.0491 0.0000 0.6157 -41.0950 -35.1648 -43.5082 2.1546 -0.0000 0.0000 -1.1723 4.7578 -3.5855 2.1546 -0.0000 0.0000 -15.0155 0.1870 0.0000 -1.7321 4.9522 0.0000 15.2444 -5.6090 0.0000 0.0000 -267.3845 -326.2553 -303.5592 -15.1435 -0.0000 -3.2761 0.0000 0.0000 0.0000 -97.3539 -90.6305 -105.2541 0.0000 0.0000 -5.6146 (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A')|(A")|(A')|(A")|(A')|(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' -347.698651 7.568E-9 2.683E-5 -0.9419743,3.6077257,-2.6657514,1.5002329,0.,0. CS [SG(C3H3),X(C6H6)] -0.2418391 0.0138301 0. 0.000022368 0.000016259 -0.000020209 0.000022368 0.000016259 0.000020209 -0.000008071 0.000017153 0.000000000 0.000004368 0.000011886 -0.000006813 0.000004368 0.000011886 0.000006813 0.000002436 0.000016114 0.000000000 -0.000022000 0.000013822 -0.000000000 0.000013344 -0.000000337 -0.000000000 0.000100623 -0.000051124 0.000000000 0.000005534 -0.000013742 -0.000000000 -0.000084883 -0.000015971 0.000019554 0.000011856 -0.000008298 -0.000037307 -0.000001266 -0.000001214 -0.000034841 0.000001624 0.000006395 -0.000011431 -0.000084883 -0.000015971 -0.000019554 0.000011856 -0.000008298 0.000037307 -0.000001266 -0.000001214 0.000034841 0.000001624 0.000006395 0.000011431 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:.0535,-1.2966,.7511;.0535,-1.2966,-.7511;-1.2989,-.8097,0;-.0718,-2.2757,1.2175;-.0718,-2.2757,-1.2175;-2.1253,-1.5205,0;-1.5078,.5508,0;-2.5169,.9667,0;-.3586,1.422,0;-.5617,2.4954,0;.7406,1.005,.9866;1.3777,1.8022,1.3711;.7696,-.2734,1.4492;1.3653,-.5402,2.3231;.7406,1.005,-.9866;1.3777,1.8022,-1.3711;.7696,-.2734,-1.4492;1.3653,-.5402,-2.3231; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RmPW1PW91 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0535,-1.2966,.7511;.0535,-1.2966,-.7511;-1.2989,-.8097,0;-.0718,-2.2757,1.2175;-.0718,-2.2757,-1.2175;-2.1253,-1.5205,0;-1.5078,.5508,0;-2.5169,.9667,0;-.3586,1.422,0;-.5617,2.4954,0;.7406,1.005,.9866;1.3777,1.8022,1.3711;.7696,-.2734,1.4492;1.3653,-.5402,2.3231;.7406,1.005,-.9866;1.3777,1.8022,-1.3711;.7696,-.2734,-1.4492;1.3653,-.5402,-2.3231; 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 1.5022 1.6218 1.0918 1.4307 1.6218 1.0918 1.4307 1.0901 1.3764 1.0914 1.4421 1.0925 1.5347 1.5347 1.0905 1.3598 1.0908 1.0905 1.3598 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 115.2898 119.2051 111.7994 115.3809 119.3654 115.2898 119.2051 111.7994 115.3809 119.3654 115.8746 115.0437 115.8746 115.0437 121.9725 121.1294 118.4315 120.4391 116.4459 113.9917 113.9917 113.5863 113.5863 80.013 116.5141 119.3005 123.7022 119.7145 119.2958 120.941 116.5141 119.3005 123.7022 119.7145 119.2958 120.941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -152.3083 152.3083 0.0 -3.3861 147.8014 -144.1296 7.0579 39.8504 -137.6352 -31.3632 151.1512 -168.9738 13.5407 3.3861 -147.8014 144.1296 -7.0579 -39.8504 137.6352 31.3632 -151.1512 168.9738 -13.5407 -149.2579 30.7421 149.2579 -30.7421 0.0 180.0 180.0 -44.7221 44.7221 0.0 135.2779 -135.2779 -152.5786 19.743 -16.0084 156.3132 95.4878 -92.1906 152.5786 -19.743 16.0084 -156.3132 -95.4878 92.1906 17.9854 -164.5714 -170.2774 7.1658 -17.9854 164.5714 170.2774 -7.1658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01260 0.00610 0.01187 0.01340 0.01347 0.01620 0.01667 0.01876 0.02074 0.02099 0.02340 0.02962 0.03059 0.03097 0.05511 0.05531 0.06064 0.06470 0.06900 0.09932 0.10293 0.10527 0.10626 0.10658 0.11044 0.12222 0.14311 0.14414 0.16543 0.17280 0.22709 0.24105 0.29820 0.30515 0.35823 0.36044 0.36412 0.36611 0.36656 0.36938 0.36977 0.37078 0.37107 0.37181 0.37203 0.41539 0.47958 0.54490 A24 D44 D38 D53 D49 1 -0.34601 0.30116 -0.30116 -0.23777 0.23777 D54 D50 D48 D42 D33 Angle between quadratic step and forces= 64.83 degrees. 1 2 0.00031685 0.00000008 0.00000008 0.00000001 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 2.83871 3.06478 2.06312 2.70361 3.06478 2.06312 2.70361 2.05990 2.60110 2.06249 2.72519 2.06450 2.90025 2.90025 2.06077 2.56962 2.06131 2.06077 2.56962 2.06131 2.01219 2.08052 1.95127 2.01378 2.08332 2.01219 2.08052 1.95127 2.01378 2.08332 2.02239 2.00789 2.02239 2.00789 2.12882 2.11411 2.06702 2.10206 2.03236 1.98953 1.98953 1.98246 1.98246 1.39649 2.03355 2.08219 2.15901 2.08941 2.08210 2.11082 2.03355 2.08219 2.15901 2.08941 2.08210 2.11082 0.00000 -2.65828 2.65828 0.00000 -0.05910 2.57962 -2.51554 0.12318 0.69552 -2.40219 -0.54739 2.63809 -2.94915 0.23633 0.05910 -2.57962 2.51554 -0.12318 -0.69552 2.40219 0.54739 -2.63809 2.94915 -0.23633 -2.60504 0.53655 2.60504 -0.53655 -0.00000 3.14159 3.14159 -0.78055 0.78055 0.00000 2.36105 -2.36105 -2.66300 0.34458 -0.27940 2.72818 1.66658 -1.60903 2.66300 -0.34458 0.27940 -2.72818 -1.66658 1.60903 0.31390 -2.87231 -2.97190 0.12507 -0.31390 2.87231 2.97190 -0.12507 -0.00005 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00007 -0.00007 -0.00001 -0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00019 0.00005 -0.00004 -0.00019 -0.00003 0.00000 -0.00004 -0.00011 -0.00004 -0.00028 -0.00028 -0.00004 0.00003 -0.00003 -0.00004 0.00003 -0.00003 -0.00004 -0.00011 0.00010 0.00000 0.00005 -0.00004 -0.00011 0.00010 0.00000 0.00005 -0.00001 0.00007 -0.00001 0.00007 -0.00007 0.00007 -0.00011 0.00004 0.00005 0.00012 0.00012 0.00002 0.00002 -0.00048 -0.00007 0.00011 0.00002 -0.00010 0.00013 -0.00004 -0.00007 0.00011 0.00002 -0.00010 0.00013 -0.00004 -0.00000 0.00018 -0.00018 -0.00000 0.00007 0.00004 -0.00013 -0.00017 0.00003 0.00018 0.00006 0.00020 -0.00018 -0.00004 -0.00007 -0.00004 0.00013 0.00017 -0.00003 -0.00018 -0.00006 -0.00020 0.00018 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00023 -0.00023 -0.00000 0.00023 -0.00023 -0.00075 -0.00031 -0.00051 -0.00007 -0.00068 -0.00024 0.00075 0.00031 0.00051 0.00007 0.00068 0.00024 0.00023 0.00009 0.00070 0.00055 -0.00023 -0.00009 -0.00070 -0.00055 0.00000 0.00005 -0.00004 -0.00019 0.00005 -0.00004 -0.00019 -0.00003 0.00000 -0.00004 -0.00011 -0.00004 -0.00028 -0.00028 -0.00004 0.00003 -0.00003 -0.00004 0.00003 -0.00003 -0.00004 -0.00011 0.00010 0.00000 0.00005 -0.00004 -0.00011 0.00010 0.00000 0.00005 -0.00001 0.00007 -0.00001 0.00007 -0.00007 0.00007 -0.00011 0.00004 0.00005 0.00012 0.00012 0.00002 0.00002 -0.00048 -0.00007 0.00011 0.00002 -0.00010 0.00013 -0.00004 -0.00007 0.00011 0.00002 -0.00010 0.00013 -0.00004 0.00000 0.00018 -0.00018 0.00000 0.00007 0.00004 -0.00013 -0.00017 0.00003 0.00018 0.00006 0.00020 -0.00018 -0.00004 -0.00007 -0.00004 0.00013 0.00017 -0.00003 -0.00018 -0.00006 -0.00020 0.00018 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00023 -0.00023 -0.00000 0.00023 -0.00023 -0.00075 -0.00031 -0.00051 -0.00007 -0.00068 -0.00024 0.00075 0.00031 0.00051 0.00007 0.00068 0.00024 0.00023 0.00009 0.00070 0.00055 -0.00023 -0.00009 -0.00070 -0.00055 2.83871 3.06483 2.06307 2.70341 3.06483 2.06307 2.70341 2.05987 2.60110 2.06245 2.72508 2.06446 2.89997 2.89997 2.06074 2.56965 2.06127 2.06074 2.56965 2.06127 2.01215 2.08041 1.95136 2.01378 2.08337 2.01215 2.08041 1.95136 2.01378 2.08337 2.02239 2.00797 2.02239 2.00797 2.12875 2.11418 2.06691 2.10210 2.03242 1.98965 1.98965 1.98248 1.98248 1.39601 2.03348 2.08230 2.15903 2.08932 2.08224 2.11078 2.03348 2.08230 2.15903 2.08932 2.08224 2.11078 0.00000 -2.65810 2.65810 0.00000 -0.05903 2.57966 -2.51567 0.12302 0.69555 -2.40201 -0.54733 2.63829 -2.94933 0.23629 0.05903 -2.57966 2.51567 -0.12302 -0.69555 2.40201 0.54733 -2.63829 2.94933 -0.23629 -2.60503 0.53656 2.60503 -0.53656 0.00000 3.14159 3.14159 -0.78032 0.78032 0.00000 2.36128 -2.36128 -2.66375 0.34427 -0.27991 2.72811 1.66590 -1.60927 2.66375 -0.34427 0.27991 -2.72811 -1.66590 1.60927 0.31413 -2.87223 -2.97121 0.12562 -0.31413 2.87223 2.97121 -0.12562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.001903 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.059152e-08 def2SVP (5D, 7F) 105 75 A' A" 99 72 A' A" 171 288 180 31 31 432.4459037063 18 18 12 2.25e+00 60 F 0.000000 1.502178 0.000000 1.621813 1.621813 0.000000 1.091753 2.202198 2.266554 0.000000 2.202198 1.091753 2.266554 2.434966 0.000000 2.315488 2.315488 1.090052 2.503855 2.503855 0.000000 2.532747 2.532747 1.376443 3.396120 3.396120 2.161426 0.000000 3.506239 3.506239 2.153854 4.239579 4.239579 2.517895 1.091425 0.000000 2.850315 2.850315 2.421653 3.903472 3.903472 3.432130 1.442109 2.205830 0.000000 3.914275 3.914275 3.386282 4.948282 4.948282 4.309572 2.162521 2.481869 1.092486 0.000000 2.413398 2.964580 2.902718 3.387605 4.034945 3.945199 2.496992 3.403827 1.534744 2.211505 0.000000 3.426332 3.982338 3.983159 4.330510 5.042863 5.019038 3.431008 4.212551 2.244764 2.474198 1.090513 0.000000 1.430688 2.529962 2.581912 2.184192 3.439198 3.469228 2.822415 3.799865 2.499417 3.396863 1.359783 2.164218 0.000000 2.182648 3.426877 3.545033 2.509851 4.196770 4.306004 3.852525 4.768544 3.495528 4.280790 2.136371 2.528503 1.090796 0.000000 2.964580 2.413398 2.902718 4.034945 3.387605 3.945199 2.496992 3.403827 1.534744 2.211505 1.973296 2.569121 2.751057 3.705747 0.000000 3.982338 3.426332 3.983159 5.042863 4.330510 5.019038 3.431008 4.212551 2.244764 2.474198 2.569121 2.742195 3.554108 4.374279 1.090513 0.000000 2.529962 1.430688 2.581912 3.439198 2.184192 3.469228 2.822415 3.799865 2.499417 3.396863 2.751057 3.554108 2.898352 3.828365 1.359783 2.164218 0.000000 3.426877 2.182648 3.545033 4.196770 2.509851 4.306004 3.852525 4.768544 3.495528 4.280790 3.705747 4.374279 3.828365 4.646276 2.136371 2.528503 1.090796 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:.0255,-1.2993,.7511;.0255,-1.2993,-.7511;-1.3156,-.7818,0;-.122,-2.2753,1.2175;-.122,-2.2753,-1.2175;-2.1578,-1.4737,0;-1.4936,.5831,0;-2.4929,1.0218,0;-.3248,1.4279,0;-.5036,2.5057,0;.7645,.9861,.9866;1.4196,1.7686,1.3711;.7645,-.2926,1.4492;1.354,-.5729,2.3231;.7645,.9861,-.9866;1.4196,1.7686,-1.3711;.7645,-.2926,-1.4492;1.354,-.5729,-2.3231; 2.5639413 2.2498050 2.1284182 (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(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 -347.698650961 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=162305350. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.11D-14 2.56D-09 XBig12= 1.05D+02 7.77D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.11D-14 2.56D-09 XBig12= 3.18D+01 1.36D+00. 39 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 7.13D-01 1.21D-01. 39 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 4.69D-03 8.36D-03. 39 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 2.07D-05 6.46D-04. 38 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 3.49D-08 2.04D-05. 12 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 4.11D-11 7.94D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 2.56D-09 XBig12= 5.06D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 248 with 39 vectors. Isotropic polarizability for W= 0.000000 81.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 -0.072865 -0.072865 -0.181523 0.122024 0.122024 0.126507 0.272124 0.112164 -0.098107 0.112535 -0.119750 0.117330 0.182837 0.098574 -0.119750 0.117330 0.182837 0.098574 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 0.049159 0.049159 -0.055015 0.384288 0.014427 -0.002420 0.281411 -0.002420 0.281411 1.00000 78.519 3.030 88.564 -0.000 -0.000 77.626 134.487 2.179 155.996 -0.000 -0.000 131.441 -273.1813 -0.0004 0.0005 0.0005 5.7099 6.4635 10.7346 290.0984 410.8764 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' -273.1813 290.0983 410.8763 467.1249 477.9554 501.7370 524.9473 604.7875 629.0268 675.5138 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