Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mp ES64L-G16RevA.03 22-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 (6D, 7F) 6-31G(d) RM062X 6-31G(d) FTS # opt=(calcfc,ts,noeigen) freq 6-31g(d) nosymm m062x int=ultrafine scf=tight 196.89450000000002 1 1 AuxInfo=1/0/N:1;2;6;10;11;12;19;21;23;13;14;15;16;17;18;3;4;5;7;8;9;20;22;24/rA:24nC0C0H0H0H0C0H0H0H0B0B0B0O0O0O0O0O0O0B0H0B0H0B0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,.1166,-.458;.0042,-.4442,-1.8901;.0063,.5087,-2.4491;-.9087,-.9736,-2.1603;.8725,-1.0128,-2.2206;.1145,-.6255,1.5105;-.7656,-.131,1.9108;1.0394,-.1689,1.8505;.1079,-1.6482,1.9454;-1.2445,.8172,.021;.0449,-1.739,.1609;1.4335,.7579,-.0691;2.5103,-.0884,-.0779;1.2799,-2.2082,-.1155;-1.2253,-2.1528,-.0311;-2.3559,.0192,.0853;-1.0885,2.0952,.4502;1.3631,2.0409,.3678;2.4791,-1.4697,-.1772;3.4852,-2.0692,-.3154;-2.3921,-1.3619,-.0138;-3.4307,-1.9162,-.0839;.1566,2.7258,.5486;.1912,3.8731,.8212; /home/william/g16/g16 Output=/home/william/Working/P16_SigmaAllyl/m062x/BOCH2/gaussrate/tsDyo_sA_CH3_BOB_3_CO_tight_fr.log chk=tsDyo_sA_CH3_BOB_3_CO_tight_fr.chk # opt=(calcfc,ts,noeigen) freq 6-31g(d) nosymm m062x int=ultrafine scf 1/5=1,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-55,75=-5,140=1/1,2,3 4//1 5/5=2,32=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-55,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5/2 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts1-c3 cation [4+5] mp Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 10 12 3 4 5 7 8 9 11 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.5392 1.5605 1.5605 1.1048 1.0893 1.0892 1.086 1.086 1.1114 1.751 1.3697 1.3572 1.3497 1.3496 1.3697 1.3571 1.3851 1.4097 1.4097 1.3852 1.3992 1.3991 1.1793 1.1793 1.1797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 2 2 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 16 6 6 14 1 1 13 12 11 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 14 15 16 17 18 19 19 19 21 21 21 23 23 23 10 12 12 3 4 5 4 5 5 8 9 11 9 11 11 16 17 17 14 15 15 13 18 18 19 19 21 21 23 23 14 20 20 16 22 22 18 24 24 114.5814 114.5997 118.355 98.9967 116.1657 116.1646 107.1736 107.1712 109.8262 112.5421 105.6553 122.7775 105.6334 122.8583 73.5078 115.7101 115.0477 128.8299 110.0313 110.0031 136.5055 115.7138 115.0398 128.831 126.7936 127.2455 127.2484 126.779 123.2959 123.3043 122.578 119.7402 117.6815 122.5896 117.6808 119.7293 122.5251 118.7296 118.7268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 12 12 12 2 2 12 12 2 2 10 10 7 7 8 8 9 9 1 17 1 16 6 15 6 14 1 18 1 13 12 12 11 11 11 11 10 10 10 10 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 2 2 2 2 2 2 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 17 17 14 14 15 15 13 13 18 18 19 19 19 19 21 21 21 21 23 23 23 23 3 4 5 3 4 5 16 17 16 17 13 18 13 18 14 15 14 15 14 15 21 21 23 23 19 19 21 21 19 19 23 23 14 20 13 20 16 22 15 22 18 24 17 24 70.7995 -43.4598 -174.9444 -70.8131 174.9276 43.443 62.2781 -124.431 -157.6325 15.6584 -62.3076 124.4263 157.61 -15.6561 -179.5401 -16.901 16.9855 179.6245 -81.2558 81.3832 11.411 -160.7803 -4.1269 168.1074 -43.7111 160.3289 43.7465 -160.2889 -11.3878 160.7739 4.1232 -168.0824 -8.2347 171.9717 -6.4696 173.328 6.4209 -173.3725 8.2455 -171.9652 -8.0015 173.5833 8.0035 -173.5813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 24 1.00e+00 60 F Berny optimization. saddle point Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03840 0.00250 0.00306 0.00607 0.00612 0.00647 0.01072 0.01137 0.01561 0.02061 0.02653 0.03442 0.04475 0.05213 0.05813 0.05932 0.05939 0.06147 0.06548 0.06589 0.08974 0.09617 0.10527 0.10559 0.10962 0.11786 0.12063 0.12581 0.13610 0.14095 0.14253 0.14956 0.15039 0.15559 0.15764 0.16776 0.17529 0.20174 0.21451 0.22341 0.26401 0.27744 0.27936 0.28009 0.28384 0.29586 0.30175 0.31478 0.31704 0.32707 0.33096 0.34044 0.36263 0.36394 0.36639 0.36925 0.37310 0.37755 0.39311 0.39624 0.47549 0.49284 0.50882 0.52180 0.67448 0.87905 1.273341675e-10 -2.05558694e-08 Linear search 1 2 0.00011986 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 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 2.90876 2.94883 2.94898 2.08773 2.05840 2.05833 2.05225 2.05222 2.10027 3.30900 2.58837 2.56467 2.55049 2.55041 2.58828 2.56463 2.61751 2.66399 2.66399 2.61758 2.64402 2.64397 2.22860 2.22859 2.22927 1.99982 2.00014 2.06568 1.72782 2.02747 2.02746 1.87053 1.87049 1.91683 1.96423 1.84403 2.14287 1.84365 2.14428 1.28295 2.01952 2.00796 2.24851 1.92041 1.91992 2.38247 2.01959 2.00782 2.24853 2.21297 2.22085 2.22090 2.21271 2.15192 2.15207 2.13939 2.08986 2.05393 2.13959 2.05392 2.08967 2.13847 2.07222 2.07217 1.23568 -0.75852 -3.05336 -1.23592 3.05306 0.75822 1.08696 -2.17173 -2.75121 0.27329 -1.08747 2.17165 2.75081 -0.27325 -3.13357 -0.29498 0.29645 3.13504 -1.41818 1.42041 0.19916 -2.80615 -0.07203 2.93403 -0.76290 2.79827 0.76352 -2.79757 -0.19876 2.80603 0.07196 -2.93359 -0.14372 3.00147 -0.11292 3.02514 0.11207 -3.02592 0.14391 -3.00136 -0.13965 3.02960 0.13969 -3.02957 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00004 0.00000 0.00010 -0.00002 0.00007 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 -0.00001 -0.00005 0.00018 0.00004 0.00012 -0.00001 -0.00011 -0.00020 0.00004 -0.00005 -0.00012 -0.00021 -0.00001 0.00004 0.00003 -0.00002 -0.00008 0.00003 0.00010 0.00000 -0.00041 -0.00025 0.00009 -0.00006 0.00043 0.00048 -0.00018 -0.00023 -0.00013 -0.00013 0.00011 0.00011 0.00005 0.00007 -0.00012 -0.00014 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00004 0.00000 0.00010 -0.00002 0.00007 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 -0.00001 -0.00005 0.00018 0.00004 0.00012 -0.00001 -0.00011 -0.00020 0.00004 -0.00005 -0.00012 -0.00021 -0.00001 0.00004 0.00003 -0.00002 -0.00008 0.00003 0.00010 0.00000 -0.00041 -0.00025 0.00009 -0.00006 0.00043 0.00048 -0.00018 -0.00023 -0.00013 -0.00013 0.00011 0.00011 0.00005 0.00007 -0.00012 -0.00014 2.90875 2.94882 2.94897 2.08773 2.05840 2.05833 2.05226 2.05222 2.10026 3.30920 2.58837 2.56467 2.55049 2.55041 2.58827 2.56463 2.61750 2.66399 2.66400 2.61758 2.64402 2.64397 2.22860 2.22859 2.22927 1.99988 2.00012 2.06568 1.72782 2.02748 2.02745 1.87053 1.87049 1.91683 1.96422 1.84399 2.14287 1.84375 2.14426 1.28302 2.01952 2.00797 2.24849 1.92045 1.91989 2.38243 2.01958 2.00783 2.24854 2.21296 2.22085 2.22088 2.21269 2.15192 2.15207 2.13938 2.08985 2.05394 2.13959 2.05391 2.08968 2.13847 2.07222 2.07217 1.23568 -0.75852 -3.05336 -1.23595 3.05303 0.75819 1.08692 -2.17180 -2.75121 0.27324 -1.08729 2.17169 2.75094 -0.27326 -3.13368 -0.29518 0.29649 3.13499 -1.41830 1.42020 0.19915 -2.80611 -0.07200 2.93401 -0.76298 2.79830 0.76362 -2.79757 -0.19917 2.80578 0.07206 -2.93366 -0.14329 3.00196 -0.11310 3.02491 0.11193 -3.02606 0.14402 -3.00125 -0.13960 3.02967 0.13957 -3.02971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.000621 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.021427e-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 R21 R22 R23 R24 R25 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 10 12 3 4 5 7 8 9 11 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.5392 1.5605 1.5605 1.1048 1.0893 1.0892 1.086 1.086 1.1114 1.751 1.3697 1.3572 1.3497 1.3496 1.3697 1.3571 1.3851 1.4097 1.4097 1.3852 1.3992 1.3991 1.1793 1.1793 1.1797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 2 2 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 16 6 6 14 1 1 13 12 11 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 14 15 16 17 18 19 19 19 21 21 21 23 23 23 10 12 12 3 4 5 4 5 5 8 9 11 9 11 11 16 17 17 14 15 15 13 18 18 19 19 21 21 23 23 14 20 20 16 22 22 18 24 24 114.5814 114.5997 118.355 98.9967 116.1657 116.1646 107.1736 107.1712 109.8262 112.5421 105.6553 122.7775 105.6334 122.8583 73.5078 115.7101 115.0477 128.8299 110.0313 110.0031 136.5055 115.7138 115.0398 128.831 126.7936 127.2455 127.2484 126.779 123.2959 123.3043 122.578 119.7402 117.6815 122.5896 117.6808 119.7293 122.5251 118.7296 118.7268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 12 12 2 2 12 12 2 2 10 10 7 7 8 8 9 9 1 17 1 16 6 15 6 14 1 18 1 13 12 12 11 11 11 11 10 10 10 10 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 2 2 2 2 2 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 17 17 14 14 15 15 13 13 18 18 19 19 19 19 21 21 21 21 23 23 23 3 4 5 3 4 5 16 17 16 17 13 18 13 18 14 15 14 15 14 15 21 21 23 23 19 19 21 21 19 19 23 23 14 20 13 20 16 22 15 22 18 24 17 70.7995 -43.4598 -174.9444 -70.8131 174.9276 43.443 62.2781 -124.431 -157.6325 15.6584 -62.3076 124.4263 157.61 -15.6561 -179.5401 -16.901 16.9855 179.6245 -81.2558 81.3832 11.411 -160.7803 -4.1269 168.1074 -43.7111 160.3289 43.7465 -160.2889 -11.3878 160.7739 4.1232 -168.0824 -8.2347 171.9717 -6.4696 173.328 6.4209 -173.3725 8.2455 -171.9652 -8.0015 173.5833 8.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 196.89450000000002 AuxInfo=1/0/N:1;2;6;10;11;12;19;21;23;13;14;15;16;17;18;3;4;5;7;8;9;20;22;24/rA:24nC0C0H0H0H0C0H0H0H0B0B0B0O0O0O0O0O0O0B0H0B0H0B0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,.1166,-.458;.0042,-.4442,-1.8901;.0063,.5087,-2.4491;-.9087,-.9736,-2.1603;.8725,-1.0128,-2.2206;.1146,-.6255,1.5105;-.7656,-.131,1.9108;1.0394,-.1689,1.8505;.1079,-1.6482,1.9454;-1.2445,.8172,.021;.0449,-1.739,.1609;1.4335,.7579,-.0691;2.5103,-.0884,-.0779;1.2799,-2.2082,-.1155;-1.2253,-2.1528,-.0311;-2.3559,.0192,.0853;-1.0885,2.0952,.4502;1.3631,2.0409,.3678;2.4791,-1.4697,-.1772;3.4852,-2.0692,-.3154;-2.3921,-1.3619,-.0138;-3.4307,-1.9162,-.0839;.1566,2.7258,.5486;.1912,3.8731,.8212; 0.000000 1.539249 0.000000 2.030189 1.104778 0.000000 2.243760 1.089258 1.765690 0.000000 2.243718 1.089221 1.765633 1.782608 0.000000 2.104270 3.407203 4.120211 3.826564 3.826898 0.000000 2.522349 3.890675 4.473623 4.159772 4.530869 1.086006 0.000000 2.521927 3.891007 4.473611 4.530897 4.161001 1.085989 1.806392 0.000000 2.982061 4.021365 4.896322 4.283096 4.282939 1.111416 1.751021 1.750754 0.000000 1.560452 2.608184 2.785825 2.842083 3.585369 2.479257 2.167855 3.087971 3.407382 0.000000 1.956262 2.425899 3.444709 2.623607 2.623710 1.751048 2.510896 2.511780 1.787862 2.866416 0.000000 1.560531 2.608519 2.786311 3.585673 2.842376 2.479608 3.089700 2.167798 3.406626 2.680171 2.866357 0.000000 2.483131 3.113099 3.499891 4.099901 2.850938 2.924230 3.832561 2.426763 3.506935 3.863745 2.976531 1.369657 0.000000 2.645328 2.808556 3.801168 3.239586 2.454808 2.550843 3.550267 2.842867 2.436081 3.942540 1.349664 2.970447 2.451262 0.000000 2.645246 2.808290 3.800878 2.454389 3.239409 2.550377 2.840736 3.550368 2.436885 2.970472 1.349617 3.942449 4.268299 2.507165 0.000000 2.483053 3.112390 3.498925 2.850025 4.099323 2.924027 2.425680 3.831367 3.508621 1.369705 2.976769 3.863834 4.870153 4.268532 2.451428 0.000000 2.463762 3.622120 3.481583 4.032899 4.542909 3.158057 2.682046 3.408039 4.204739 1.357163 4.008684 2.901454 4.242483 4.944491 4.277338 2.459491 0.000000 2.463708 3.622272 3.481880 4.543056 4.033037 3.158214 3.410247 2.680807 4.204096 2.901307 4.008564 1.357144 2.459442 4.277296 4.944310 4.242450 2.453628 0.000000 2.902203 3.179755 3.897474 3.956733 2.639205 3.025187 4.084049 2.806478 3.187443 4.374217 2.472246 2.463142 1.385127 1.409723 3.769641 5.065834 5.082250 3.723763 0.000000 4.061476 4.151822 4.827101 4.889787 3.401745 4.096269 5.175111 3.779482 4.085936 5.551040 3.488756 3.501804 2.220373 2.218738 4.719783 6.216142 6.232712 4.675755 1.179326 0.000000 2.901886 3.178797 3.896389 2.637910 3.955896 3.024788 2.804410 4.083423 3.189107 2.463060 2.472234 4.374049 5.065550 3.769606 1.409721 1.385163 3.723747 5.082021 4.875126 5.927398 0.000000 4.061093 4.150602 4.825661 3.400078 4.888653 4.095959 3.777321 5.174615 4.087929 3.501680 3.488743 5.550840 6.215831 4.719717 2.218721 2.220275 4.675711 6.232473 5.927367 6.921476 1.179317 0.000000 2.798116 4.002462 3.731506 4.707247 4.707213 3.486863 3.296618 3.294530 4.591940 2.425772 4.483059 2.425826 3.721921 5.103639 5.103580 3.721963 1.399158 1.399130 4.850028 5.900690 4.849941 5.900598 0.000000 3.970259 5.101489 4.695510 5.795573 5.795512 4.551662 4.258553 4.256333 5.635187 3.469864 5.652695 3.469863 4.677640 6.248518 6.248489 4.677742 2.221724 2.221668 5.897099 6.888575 5.897092 6.888586 1.179681 0.000000 0.8581302 0.8359468 0.5118536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.89450000000002 AuxInfo=1/0/N:1;2;6;10;11;12;19;21;23;13;14;15;16;17;18;3;4;5;7;8;9;20;22;24/rA:24nC0C0H0H0H0C0H0H0H0B0B0B0O0O0O0O0O0O0B0H0B0H0B0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,.1166,-.458;.0042,-.4442,-1.8901;.0063,.5087,-2.4491;-.9087,-.9736,-2.1603;.8725,-1.0128,-2.2206;.1146,-.6255,1.5105;-.7656,-.131,1.9108;1.0394,-.1689,1.8505;.1079,-1.6482,1.9454;-1.2445,.8172,.021;.0449,-1.739,.1609;1.4335,.7579,-.0691;2.5103,-.0884,-.0779;1.2799,-2.2082,-.1155;-1.2253,-2.1528,-.0311;-2.3559,.0192,.0853;-1.0885,2.0952,.4502;1.3631,2.0409,.3678;2.4791,-1.4697,-.1772;3.4852,-2.0692,-.3154;-2.3921,-1.3619,-.0138;-3.4307,-1.9162,-.0839;.1566,2.7258,.5486;.1912,3.8731,.8212; 0.000000 1.539249 0.000000 2.030189 1.104778 0.000000 2.243760 1.089258 1.765690 0.000000 2.243718 1.089221 1.765633 1.782608 0.000000 2.104270 3.407203 4.120211 3.826564 3.826898 0.000000 2.522349 3.890675 4.473623 4.159772 4.530869 1.086006 0.000000 2.521927 3.891007 4.473611 4.530897 4.161001 1.085989 1.806392 0.000000 2.982061 4.021365 4.896322 4.283096 4.282939 1.111416 1.751021 1.750754 0.000000 1.560452 2.608184 2.785825 2.842083 3.585369 2.479257 2.167855 3.087971 3.407382 0.000000 1.956262 2.425899 3.444709 2.623607 2.623710 1.751048 2.510896 2.511780 1.787862 2.866416 0.000000 1.560531 2.608519 2.786311 3.585673 2.842376 2.479608 3.089700 2.167798 3.406626 2.680171 2.866357 0.000000 2.483131 3.113099 3.499891 4.099901 2.850938 2.924230 3.832561 2.426763 3.506935 3.863745 2.976531 1.369657 0.000000 2.645328 2.808556 3.801168 3.239586 2.454808 2.550843 3.550267 2.842867 2.436081 3.942540 1.349664 2.970447 2.451262 0.000000 2.645246 2.808290 3.800878 2.454389 3.239409 2.550377 2.840736 3.550368 2.436885 2.970472 1.349617 3.942449 4.268299 2.507165 0.000000 2.483053 3.112390 3.498925 2.850025 4.099323 2.924027 2.425680 3.831367 3.508621 1.369705 2.976769 3.863834 4.870153 4.268532 2.451428 0.000000 2.463762 3.622120 3.481583 4.032899 4.542909 3.158057 2.682046 3.408039 4.204739 1.357163 4.008684 2.901454 4.242483 4.944491 4.277338 2.459491 0.000000 2.463708 3.622272 3.481880 4.543056 4.033037 3.158214 3.410247 2.680807 4.204096 2.901307 4.008564 1.357144 2.459442 4.277296 4.944310 4.242450 2.453628 0.000000 2.902203 3.179755 3.897474 3.956733 2.639205 3.025187 4.084049 2.806478 3.187443 4.374217 2.472246 2.463142 1.385127 1.409723 3.769641 5.065834 5.082250 3.723763 0.000000 4.061476 4.151822 4.827101 4.889787 3.401745 4.096269 5.175111 3.779482 4.085936 5.551040 3.488756 3.501804 2.220373 2.218738 4.719783 6.216142 6.232712 4.675755 1.179326 0.000000 2.901886 3.178797 3.896389 2.637910 3.955896 3.024788 2.804410 4.083423 3.189107 2.463060 2.472234 4.374049 5.065550 3.769606 1.409721 1.385163 3.723747 5.082021 4.875126 5.927398 0.000000 4.061093 4.150602 4.825661 3.400078 4.888653 4.095959 3.777321 5.174615 4.087929 3.501680 3.488743 5.550840 6.215831 4.719717 2.218721 2.220275 4.675711 6.232473 5.927367 6.921476 1.179317 0.000000 2.798116 4.002462 3.731506 4.707247 4.707213 3.486863 3.296618 3.294530 4.591940 2.425772 4.483059 2.425826 3.721921 5.103639 5.103580 3.721963 1.399158 1.399130 4.850028 5.900690 4.849941 5.900598 0.000000 3.970259 5.101489 4.695510 5.795573 5.795512 4.551662 4.258553 4.256333 5.635187 3.469864 5.652695 3.469863 4.677640 6.248518 6.248489 4.677742 2.221724 2.221668 5.897099 6.888575 5.897092 6.888586 1.179681 0.000000 0.8581302 0.8359468 0.5118536 13 -720.143204786 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=477931511. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.32D-14 1.33D-09 XBig12= 9.97D-02 8.54D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.32D-14 1.33D-09 XBig12= 7.38D-03 1.83D-02. 69 vectors produced by pass 2 Test12= 1.32D-14 1.33D-09 XBig12= 1.15D-04 1.89D-03. 69 vectors produced by pass 3 Test12= 1.32D-14 1.33D-09 XBig12= 1.59D-06 2.75D-04. 69 vectors produced by pass 4 Test12= 1.32D-14 1.33D-09 XBig12= 1.34D-08 2.32D-05. 69 vectors produced by pass 5 Test12= 1.32D-14 1.33D-09 XBig12= 7.75D-11 9.84D-07. 63 vectors produced by pass 6 Test12= 1.32D-14 1.33D-09 XBig12= 2.69D-13 5.18D-08. 7 vectors produced by pass 7 Test12= 1.32D-14 1.33D-09 XBig12= 1.06D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 484 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. PT5961.400S 2025-12-22T14:50:22.000 -19.83721 -10.80201 -10.78651 -10.75759 -7.35119 -7.29903 -7.29901 -7.29011 -7.29010 -7.28020 -1.36959 -1.35492 -1.35014 -1.32321 -1.32117 -1.30513 -1.09610 -1.04319 -0.91474 -0.88424 -0.86470 -0.86017 -0.81403 -0.80076 -0.78186 -0.77599 -0.77143 -0.76203 -0.74052 -0.71640 -0.69355 -0.67602 -0.67365 -0.65276 -0.64955 -0.63908 -0.63789 -0.62792 -0.62784 -0.60794 -0.60286 -0.59801 -0.59068 -0.58275 -0.57891 -0.53940 -0.53643 -0.26356 -0.17358 -0.13622 -0.11152 -0.08461 -0.07114 -0.06214 -0.02863 -0.01908 -0.01807 0.00465 0.01515 0.01770 0.05101 0.06728 0.06817 0.07569 0.07835 0.10076 0.10470 0.12278 0.13747 0.14833 0.14947 0.15985 0.16161 0.19190 0.20278 0.20428 0.23995 0.25490 0.25623 0.28248 0.29008 0.30034 0.33776 0.34044 0.34060 0.34906 0.35000 0.35795 0.36355 0.36868 0.37231 0.41096 0.41771 0.45020 0.45765 0.47314 0.49082 0.50098 0.52184 0.55771 0.56422 0.57258 0.57302 0.60974 0.61566 0.66806 0.67551 0.67911 0.69660 0.73493 0.74336 0.76416 0.76918 0.77943 0.80250 0.82712 0.83459 0.85905 0.87322 0.87826 0.88253 0.89002 0.90627 0.91893 0.95906 0.97841 0.98734 0.99026 1.00967 1.01030 1.03816 1.04635 1.06566 1.07357 1.09472 1.10145 1.12770 1.13824 1.15421 1.15886 1.17838 1.19179 1.20953 1.21879 1.22460 1.23571 1.25159 1.27196 1.28766 1.29468 1.32216 1.33728 1.34786 1.35784 1.37257 1.37695 1.40792 1.41830 1.46274 1.47355 1.49436 1.54992 1.56487 1.56910 1.58681 1.60234 1.64118 1.64923 1.65372 1.66518 1.67061 1.69043 1.72988 1.74686 1.76258 1.76900 1.78921 1.79355 1.81946 1.83227 1.84396 1.89666 1.90211 1.91675 1.94127 1.94256 1.98173 1.98471 2.01731 2.02661 2.05260 2.08325 2.11367 2.14798 2.16600 2.17504 2.18528 2.20176 2.24015 2.28381 2.30666 2.33612 2.34492 2.35101 2.37334 2.41717 2.42791 2.44519 2.56264 2.57523 2.59799 2.63482 2.64982 2.67612 2.75584 2.77519 2.81181 2.83103 2.93129 2.93207 3.08729 3.09294 3.10111 3.41928 3.42504 3.44666 3.55786 3.57847 3.68498 4.00203 4.03040 4.05006 4.21873 4.26712 4.31089 4.33937 4.42907 4.54705 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C H H H C H H H B B B O O O O O O B H B H B H -0.345827 -0.582736 0.264616 0.253746 0.253747 -0.733917 0.298344 0.298399 0.313399 0.640794 0.670285 0.640648 -0.409057 -0.414995 -0.414982 -0.409093 -0.390328 -0.390298 0.434027 0.050925 0.433859 0.050927 0.440929 0.046590 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 11 12 13 14 15 16 17 18 19 21 23 C C C B B B O O O O O O B B B -0.345827 0.189373 0.176224 0.640794 0.670285 0.640648 -0.409057 -0.414995 -0.414982 -0.409093 -0.390328 -0.390298 0.484952 0.484786 0.487519 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 118.877 0.083 130.151 -0.059 -4.826 120.171 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3433 -1.7160 0.1863 1.7599 -80.6903 -77.5865 -66.0293 -0.1923 0.4252 -3.7913 -5.9216 -2.8178 8.7394 -0.1923 0.4252 -3.7913 -20.2604 47.5964 -4.4827 -4.2911 -13.2847 -5.2776 -4.8482 3.5818 2.9939 0.4556 -1234.3977 -1253.5066 -330.8691 -5.8774 13.0892 1.0557 -74.6731 12.4633 -65.4116 -415.6648 -252.2248 -248.0588 -24.1709 5.2886 -0.1986 0 -720.1432048 7.135E-9 4.53E-6 -4.4025621,-2.0950005,6.4975626,-0.1429364,0.3161088,-2.8187144 C01 [X(C3H9B6O6)] -0.0081162 -0.4419149 0.0362943 0.|0.|0.|0.|0.|0. -0.000000009 -0.000009253 -0.000000934 0.000002395 0.000003196 0.000000075 0.000000030 -0.000001009 -0.000000773 0.000002341 -0.000001608 -0.000000289 0.000002062 0.000000558 0.000000634 0.000005073 0.000014145 0.000009984 -0.000003400 -0.000002074 0.000002106 -0.000008015 0.000001098 0.000005364 -0.000005790 0.000001629 0.000003210 -0.000000043 -0.000001425 -0.000000902 0.000002039 0.000004266 -0.000006506 -0.000002531 -0.000000670 0.000011970 0.000001833 0.000004410 -0.000015381 0.000007448 -0.000005922 -0.000006714 0.000003565 -0.000007172 -0.000000839 0.000000019 -0.000001719 0.000001236 -0.000002212 -0.000001622 0.000001152 -0.000003168 0.000002771 -0.000003239 0.000001734 0.000001534 -0.000001749 0.000003515 0.000004655 0.000005152 0.000001063 -0.000001145 -0.000002120 0.000002060 -0.000004454 -0.000001967 -0.000004675 -0.000000061 -0.000000226 -0.000005333 -0.000000129 0.000000755 196.89450000000002 AuxInfo=1/0/N:1;2;6;10;11;12;19;21;23;13;14;15;16;17;18;3;4;5;7;8;9;20;22;24/rA:24nC0C0H0H0H0C0H0H0H0B0B0B0O0O0O0O0O0O0B0H0B0H0B0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,.1166,-.458;.0042,-.4442,-1.8901;.0063,.5087,-2.4491;-.9087,-.9736,-2.1603;.8725,-1.0128,-2.2206;.1146,-.6255,1.5105;-.7656,-.131,1.9108;1.0394,-.1689,1.8505;.1079,-1.6482,1.9454;-1.2445,.8172,.021;.0449,-1.739,.1609;1.4335,.7579,-.0691;2.5103,-.0884,-.0779;1.2799,-2.2082,-.1155;-1.2253,-2.1528,-.0311;-2.3559,.0192,.0853;-1.0885,2.0952,.4502;1.3631,2.0409,.3678;2.4791,-1.4697,-.1772;3.4852,-2.0692,-.3154;-2.3921,-1.3619,-.0138;-3.4307,-1.9162,-.0839;.1566,2.7258,.5486;.1912,3.8731,.8212; Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mp ES64L-G16RevA.03 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 0 0 0 0 0 0 196.89450000000002 AuxInfo=1/0/N:1;2;6;10;11;12;19;21;23;13;14;15;16;17;18;3;4;5;7;8;9;20;22;24/rA:24nC0C0H0H0H0C0H0H0H0B0B0B0O0O0O0O0O0O0B0H0B0H0B0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,.1166,-.458;.0042,-.4442,-1.8901;.0063,.5087,-2.4491;-.9087,-.9736,-2.1603;.8725,-1.0128,-2.2206;.1146,-.6255,1.5105;-.7656,-.131,1.9108;1.0394,-.1689,1.8505;.1079,-1.6482,1.9454;-1.2445,.8172,.021;.0449,-1.739,.1609;1.4335,.7579,-.0691;2.5103,-.0884,-.0779;1.2799,-2.2082,-.1155;-1.2253,-2.1528,-.0311;-2.3559,.0192,.0853;-1.0885,2.0952,.4502;1.3631,2.0409,.3678;2.4791,-1.4697,-.1772;3.4852,-2.0692,-.3154;-2.3921,-1.3619,-.0138;-3.4307,-1.9162,-.0839;.1566,2.7258,.5486;.1912,3.8731,.8212; ts1-c3 cation [4+5] mp 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 R21 R22 R23 R24 R25 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 10 12 3 4 5 7 8 9 11 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.5392 1.5605 1.5605 1.1048 1.0893 1.0892 1.086 1.086 1.1114 1.751 1.3697 1.3572 1.3497 1.3496 1.3697 1.3571 1.3851 1.4097 1.4097 1.3852 1.3992 1.3991 1.1793 1.1793 1.1797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 2 2 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 16 6 6 14 1 1 13 12 11 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 14 15 16 17 18 19 19 19 21 21 21 23 23 23 10 12 12 3 4 5 4 5 5 8 9 11 9 11 11 16 17 17 14 15 15 13 18 18 19 19 21 21 23 23 14 20 20 16 22 22 18 24 24 114.5814 114.5997 118.355 98.9967 116.1657 116.1646 107.1736 107.1712 109.8262 112.5421 105.6553 122.7775 105.6334 122.8583 73.5078 115.7101 115.0477 128.8299 110.0313 110.0031 136.5055 115.7138 115.0398 128.831 126.7936 127.2455 127.2484 126.779 123.2959 123.3043 122.578 119.7402 117.6815 122.5896 117.6808 119.7293 122.5251 118.7296 118.7268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 12 12 12 2 2 12 12 2 2 10 10 7 7 8 8 9 9 1 17 1 16 6 15 6 14 1 18 1 13 12 12 11 11 11 11 10 10 10 10 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 2 2 2 2 2 2 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 17 17 14 14 15 15 13 13 18 18 19 19 19 19 21 21 21 21 23 23 23 23 3 4 5 3 4 5 16 17 16 17 13 18 13 18 14 15 14 15 14 15 21 21 23 23 19 19 21 21 19 19 23 23 14 20 13 20 16 22 15 22 18 24 17 24 70.7995 -43.4598 -174.9444 -70.8131 174.9276 43.443 62.2781 -124.431 -157.6325 15.6584 -62.3076 124.4263 157.61 -15.6561 -179.5401 -16.901 16.9855 179.6245 -81.2558 81.3832 11.411 -160.7803 -4.1269 168.1074 -43.7111 160.3289 43.7465 -160.2889 -11.3878 160.7739 4.1232 -168.0824 -8.2347 171.9717 -6.4696 173.328 6.4209 -173.3725 8.2455 -171.9652 -8.0015 173.5833 8.0035 -173.5813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03840 0.00250 0.00306 0.00607 0.00612 0.00647 0.01072 0.01137 0.01561 0.02061 0.02653 0.03442 0.04475 0.05213 0.05813 0.05932 0.05939 0.06147 0.06548 0.06589 0.08974 0.09617 0.10527 0.10559 0.10962 0.11786 0.12063 0.12581 0.13610 0.14095 0.14253 0.14956 0.15039 0.15559 0.15764 0.16776 0.17529 0.20174 0.21451 0.22341 0.26401 0.27744 0.27936 0.28009 0.28384 0.29586 0.30175 0.31478 0.31704 0.32707 0.33096 0.34044 0.36263 0.36394 0.36639 0.36925 0.37310 0.37755 0.39311 0.39625 0.47549 0.49284 0.50882 0.52180 0.67447 0.87905 D10 D14 D26 D28 D13 1 -0.25102 0.25095 0.24696 -0.24686 0.23753 D9 D15 D18 A15 R10 Angle between quadratic step and forces= 71.30 degrees. 1 2 0.00011975 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 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 2.90876 2.94883 2.94898 2.08773 2.05840 2.05833 2.05225 2.05222 2.10027 3.30900 2.58837 2.56467 2.55049 2.55041 2.58828 2.56463 2.61751 2.66399 2.66399 2.61758 2.64402 2.64397 2.22860 2.22859 2.22927 1.99982 2.00014 2.06568 1.72782 2.02747 2.02746 1.87053 1.87049 1.91683 1.96423 1.84403 2.14287 1.84365 2.14428 1.28295 2.01952 2.00796 2.24851 1.92041 1.91992 2.38247 2.01959 2.00782 2.24853 2.21297 2.22085 2.22090 2.21271 2.15192 2.15207 2.13939 2.08986 2.05393 2.13959 2.05392 2.08967 2.13847 2.07222 2.07217 1.23568 -0.75852 -3.05336 -1.23592 3.05306 0.75822 1.08696 -2.17173 -2.75121 0.27329 -1.08747 2.17165 2.75081 -0.27325 -3.13357 -0.29498 0.29645 3.13504 -1.41818 1.42041 0.19916 -2.80615 -0.07203 2.93403 -0.76290 2.79827 0.76352 -2.79757 -0.19876 2.80603 0.07196 -2.93359 -0.14372 3.00147 -0.11292 3.02514 0.11207 -3.02592 0.14391 -3.00136 -0.13965 3.02960 0.13969 -3.02957 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 -0.00001 -0.00005 0.00018 0.00004 0.00013 -0.00001 -0.00012 -0.00020 0.00004 -0.00005 -0.00012 -0.00021 -0.00001 0.00004 0.00003 -0.00002 -0.00008 0.00003 0.00010 0.00000 -0.00041 -0.00025 0.00009 -0.00006 0.00044 0.00048 -0.00018 -0.00023 -0.00013 -0.00013 0.00011 0.00011 0.00005 0.00007 -0.00012 -0.00014 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00004 0.00000 0.00010 -0.00002 0.00007 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 -0.00001 -0.00005 0.00018 0.00004 0.00013 -0.00001 -0.00012 -0.00020 0.00004 -0.00005 -0.00012 -0.00021 -0.00001 0.00004 0.00003 -0.00002 -0.00008 0.00003 0.00010 0.00000 -0.00041 -0.00025 0.00009 -0.00006 0.00044 0.00048 -0.00018 -0.00023 -0.00013 -0.00013 0.00011 0.00011 0.00005 0.00007 -0.00012 -0.00014 2.90875 2.94882 2.94897 2.08773 2.05840 2.05833 2.05226 2.05222 2.10026 3.30920 2.58837 2.56467 2.55049 2.55041 2.58827 2.56463 2.61750 2.66399 2.66400 2.61758 2.64402 2.64397 2.22860 2.22859 2.22927 1.99988 2.00012 2.06568 1.72782 2.02748 2.02745 1.87053 1.87049 1.91683 1.96422 1.84399 2.14287 1.84375 2.14426 1.28302 2.01952 2.00797 2.24849 1.92045 1.91989 2.38243 2.01958 2.00783 2.24854 2.21296 2.22085 2.22088 2.21269 2.15192 2.15207 2.13938 2.08985 2.05394 2.13959 2.05391 2.08968 2.13847 2.07222 2.07217 1.23568 -0.75852 -3.05336 -1.23595 3.05303 0.75819 1.08693 -2.17180 -2.75121 0.27324 -1.08729 2.17169 2.75094 -0.27326 -3.13368 -0.29518 0.29649 3.13499 -1.41830 1.42020 0.19915 -2.80611 -0.07200 2.93401 -0.76298 2.79830 0.76362 -2.79757 -0.19917 2.80578 0.07206 -2.93366 -0.14329 3.00196 -0.11310 3.02491 0.11194 -3.02605 0.14402 -3.00125 -0.13960 3.02967 0.13957 -3.02971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.000621 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.022263e-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 R21 R22 R23 R24 R25 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 10 12 3 4 5 7 8 9 11 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.5392 1.5605 1.5605 1.1048 1.0893 1.0892 1.086 1.086 1.1114 1.751 1.3697 1.3572 1.3497 1.3496 1.3697 1.3571 1.3851 1.4097 1.4097 1.3852 1.3992 1.3991 1.1793 1.1793 1.1797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 2 2 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 16 6 6 14 1 1 13 12 11 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 14 15 16 17 18 19 19 19 21 21 21 23 23 23 10 12 12 3 4 5 4 5 5 8 9 11 9 11 11 16 17 17 14 15 15 13 18 18 19 19 21 21 23 23 14 20 20 16 22 22 18 24 24 114.5814 114.5997 118.355 98.9967 116.1657 116.1646 107.1736 107.1712 109.8262 112.5421 105.6553 122.7775 105.6334 122.8583 73.5078 115.7101 115.0477 128.8299 110.0313 110.0031 136.5055 115.7138 115.0398 128.831 126.7936 127.2455 127.2484 126.779 123.2959 123.3043 122.578 119.7402 117.6815 122.5896 117.6808 119.7293 122.5251 118.7296 118.7268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 12 12 2 2 12 12 2 2 10 10 7 7 8 8 9 9 1 17 1 16 6 15 6 14 1 18 1 13 12 12 11 11 11 11 10 10 10 10 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 2 2 2 2 2 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 17 17 14 14 15 15 13 13 18 18 19 19 19 19 21 21 21 21 23 23 23 3 4 5 3 4 5 16 17 16 17 13 18 13 18 14 15 14 15 14 15 21 21 23 23 19 19 21 21 19 19 23 23 14 20 13 20 16 22 15 22 18 24 17 70.7995 -43.4598 -174.9444 -70.8131 174.9276 43.443 62.2781 -124.431 -157.6325 15.6584 -62.3076 124.4263 157.61 -15.6561 -179.5401 -16.901 16.9855 179.6245 -81.2558 81.3832 11.411 -160.7803 -4.1269 168.1074 -43.7111 160.3289 43.7465 -160.2889 -11.3878 160.7739 4.1232 -168.0824 -8.2347 171.9717 -6.4696 173.328 6.4209 -173.3725 8.2455 -171.9652 -8.0015 173.5833 8.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 24 24 24 1.00e+00 60 F 0.000000 1.539249 0.000000 2.030189 1.104778 0.000000 2.243760 1.089258 1.765690 0.000000 2.243718 1.089221 1.765633 1.782608 0.000000 2.104270 3.407203 4.120211 3.826564 3.826898 0.000000 2.522349 3.890675 4.473623 4.159772 4.530869 1.086006 0.000000 2.521927 3.891007 4.473611 4.530897 4.161001 1.085989 1.806392 0.000000 2.982061 4.021365 4.896322 4.283096 4.282939 1.111416 1.751021 1.750754 0.000000 1.560452 2.608184 2.785825 2.842083 3.585369 2.479257 2.167855 3.087971 3.407382 0.000000 1.956262 2.425899 3.444709 2.623607 2.623710 1.751048 2.510896 2.511780 1.787862 2.866416 0.000000 1.560531 2.608519 2.786311 3.585673 2.842376 2.479608 3.089700 2.167798 3.406626 2.680171 2.866357 0.000000 2.483131 3.113099 3.499891 4.099901 2.850938 2.924230 3.832561 2.426763 3.506935 3.863745 2.976531 1.369657 0.000000 2.645328 2.808556 3.801168 3.239586 2.454808 2.550843 3.550267 2.842867 2.436081 3.942540 1.349664 2.970447 2.451262 0.000000 2.645246 2.808290 3.800878 2.454389 3.239409 2.550377 2.840736 3.550368 2.436885 2.970472 1.349617 3.942449 4.268299 2.507165 0.000000 2.483053 3.112390 3.498925 2.850025 4.099323 2.924027 2.425680 3.831367 3.508621 1.369705 2.976769 3.863834 4.870153 4.268532 2.451428 0.000000 2.463762 3.622120 3.481583 4.032899 4.542909 3.158057 2.682046 3.408039 4.204739 1.357163 4.008684 2.901454 4.242483 4.944491 4.277338 2.459491 0.000000 2.463708 3.622272 3.481880 4.543056 4.033037 3.158214 3.410247 2.680807 4.204096 2.901307 4.008564 1.357144 2.459442 4.277296 4.944310 4.242450 2.453628 0.000000 2.902203 3.179755 3.897474 3.956733 2.639205 3.025187 4.084049 2.806478 3.187443 4.374217 2.472246 2.463142 1.385127 1.409723 3.769641 5.065834 5.082250 3.723763 0.000000 4.061476 4.151822 4.827101 4.889787 3.401745 4.096269 5.175111 3.779482 4.085936 5.551040 3.488756 3.501804 2.220373 2.218738 4.719783 6.216142 6.232712 4.675755 1.179326 0.000000 2.901886 3.178797 3.896389 2.637910 3.955896 3.024788 2.804410 4.083423 3.189107 2.463060 2.472234 4.374049 5.065550 3.769606 1.409721 1.385163 3.723747 5.082021 4.875126 5.927398 0.000000 4.061093 4.150602 4.825661 3.400078 4.888653 4.095959 3.777321 5.174615 4.087929 3.501680 3.488743 5.550840 6.215831 4.719717 2.218721 2.220275 4.675711 6.232473 5.927367 6.921476 1.179317 0.000000 2.798116 4.002462 3.731506 4.707247 4.707213 3.486863 3.296618 3.294530 4.591940 2.425772 4.483059 2.425826 3.721921 5.103639 5.103580 3.721963 1.399158 1.399130 4.850028 5.900690 4.849941 5.900598 0.000000 3.970259 5.101489 4.695510 5.795573 5.795512 4.551662 4.258553 4.256333 5.635187 3.469864 5.652695 3.469863 4.677640 6.248518 6.248489 4.677742 2.221724 2.221668 5.897099 6.888575 5.897092 6.888586 1.179681 0.000000 0.8581302 0.8359468 0.5118536 1 -720.143204786 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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 canonical form, NReq=477931511. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.32D-14 1.33D-09 XBig12= 5.43D+01 2.59D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.32D-14 1.33D-09 XBig12= 5.85D+00 4.90D-01. 72 vectors produced by pass 2 Test12= 1.32D-14 1.33D-09 XBig12= 5.58D-02 3.63D-02. 72 vectors produced by pass 3 Test12= 1.32D-14 1.33D-09 XBig12= 5.65D-04 3.10D-03. 72 vectors produced by pass 4 Test12= 1.32D-14 1.33D-09 XBig12= 4.15D-06 1.90D-04. 72 vectors produced by pass 5 Test12= 1.32D-14 1.33D-09 XBig12= 1.50D-08 1.05D-05. 64 vectors produced by pass 6 Test12= 1.32D-14 1.33D-09 XBig12= 3.98D-11 6.31D-07. 6 vectors produced by pass 7 Test12= 1.32D-14 1.33D-09 XBig12= 1.39D-13 4.73D-08. 3 vectors produced by pass 8 Test12= 1.32D-14 1.33D-09 XBig12= 5.35D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 505 with 75 vectors. Isotropic polarizability for W= 0.000000 100.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4395.600S 2025-12-22T14:54:30.000 -19.83721 -10.80201 -10.78651 -10.75759 -7.35119 -7.29903 -7.29901 -7.29011 -7.29010 -7.28020 -1.36959 -1.35492 -1.35014 -1.32321 -1.32117 -1.30513 -1.09610 -1.04319 -0.91474 -0.88424 -0.86470 -0.86017 -0.81403 -0.80076 -0.78186 -0.77599 -0.77143 -0.76203 -0.74052 -0.71640 -0.69355 -0.67602 -0.67365 -0.65276 -0.64955 -0.63908 -0.63789 -0.62792 -0.62784 -0.60794 -0.60286 -0.59801 -0.59068 -0.58275 -0.57891 -0.53940 -0.53643 -0.26356 -0.17358 -0.13622 -0.11152 -0.08461 -0.07114 -0.06214 -0.02863 -0.01908 -0.01807 0.00465 0.01515 0.01770 0.05101 0.06728 0.06817 0.07569 0.07835 0.10076 0.10470 0.12278 0.13747 0.14833 0.14947 0.15985 0.16161 0.19190 0.20278 0.20428 0.23995 0.25490 0.25623 0.28248 0.29008 0.30034 0.33776 0.34044 0.34060 0.34906 0.35000 0.35795 0.36355 0.36868 0.37231 0.41096 0.41771 0.45020 0.45765 0.47314 0.49082 0.50098 0.52184 0.55771 0.56422 0.57258 0.57302 0.60974 0.61566 0.66806 0.67551 0.67911 0.69660 0.73493 0.74336 0.76416 0.76918 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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 19 20 21 22 23 24 C C H H H C H H H B B B O O O O O O B H B H B H -0.345827 -0.582736 0.264616 0.253746 0.253747 -0.733917 0.298344 0.298399 0.313399 0.640794 0.670285 0.640648 -0.409057 -0.414995 -0.414982 -0.409093 -0.390328 -0.390298 0.434027 0.050925 0.433858 0.050927 0.440929 0.046590 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 11 12 13 14 15 16 17 18 19 21 23 C C C B B B O O O O O O B B B -0.345827 0.189373 0.176224 0.640794 0.670285 0.640648 -0.409057 -0.414995 -0.414982 -0.409093 -0.390328 -0.390298 0.484952 0.484786 0.487519 1.00000 103.545 0.125 108.503 -0.475 0.799 88.812 118.877 0.083 130.151 -0.059 -4.826 120.171 -339.8035 -9.8161 0.0005 0.0007 0.0008 7.4178 11.5623 123.0173 140.6878 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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