Gaussian 16 GINC-C6-91 DESNOOW ts1-c3cation [4+5] mpw ES64L-G16RevA.03 16-Jun-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 16 16 (6D, 7F) 6-31G(d) RmPW1PW91 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=7) freq mpw1pw91/6-31g(d) nosymm 72.0642 0 1 AuxInfo=1/0/N:1,8,4,6;11,14/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3;1.3,2.3/rA:16nC3HHC3HC3HC3HHC3HHC3HH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;;s11;s11;s11;s14;s14;/rC:-2.3562,-.0167,.0276;-1.9569,-.9249,.4624;-3.4364,-.0001,-.0821;-1.6455,1.1584,.0701;-2.1705,2.0935,-.1104;-.237,1.1817,.0633;.2552,2.1335,-.1221;.5118,.0306,.0138;.1471,-.89,.4529;1.5898,.0831,-.1062;-1.6035,-.9427,-1.9339;-2.1344,-1.8602,-1.7013;-2.1658,-.2103,-2.5;-.2278,-.9194,-1.9402;.3041,-.1687,-2.5116;.3358,-1.8186,-1.713; g16 Output=ts_DA.log nprocshared=8 mem=16GB chk=ts_DA.chk # opt=(calcfc,ts,noeigen,maxstep=7) freq mpw1pw91/6-31g(d) nosymm 1/5=1,8=7,10=4,11=1,18=20,26=3,38=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=-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=1,31=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=1,8=7,10=4,11=1,18=20,26=3/3(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=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/5=1,8=7,11=1,18=20,26=3/3(-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] mpw Add virtual bond connecting atoms C11 and C1 Dist= 4.34D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.58D+00. Add virtual bond connecting atoms H12 and H2 Dist= 4.47D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.34D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.58D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 4 4 6 6 8 8 8 9 11 11 11 14 14 2 3 4 11 11 12 5 6 7 8 9 10 14 14 12 13 14 15 16 1.0832 1.0859 1.3739 2.296 2.4222 2.3638 1.0875 1.4088 1.0875 1.374 1.0832 1.0859 2.2951 2.4224 1.0852 1.0831 1.3759 1.0831 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 4 1 1 1 5 4 4 7 6 6 6 9 10 1 1 1 2 2 12 12 13 8 8 8 9 9 9 11 11 15 1 1 1 1 1 2 4 4 4 6 6 6 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 4 4 11 11 12 5 6 6 7 8 8 9 10 14 10 14 12 13 14 13 14 13 14 14 11 15 16 11 15 16 15 16 16 114.842 120.9295 120.3049 104.2412 101.6394 86.3724 118.7205 122.0862 117.8863 117.8903 122.084 118.7161 120.9219 120.2966 101.6483 114.8366 104.2319 89.8577 90.2088 108.959 115.8739 98.6433 115.4545 120.288 120.3474 108.9825 90.2281 89.8534 98.6504 115.8978 73.915 120.3415 120.2835 115.4494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 2 2 3 3 11 11 3 3 3 4 4 4 1 1 1 5 5 4 4 4 7 7 7 6 6 6 10 10 10 1 1 1 1 2 2 2 2 12 12 12 12 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 4 4 4 4 4 4 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 12 12 5 6 5 6 5 6 12 13 14 12 13 14 12 7 8 7 8 9 10 14 9 10 14 11 15 16 11 15 16 8 9 15 16 8 9 15 16 8 9 15 16 8 9 15 16 81.4593 -120.7775 -162.7839 30.5535 -6.2229 -172.8855 108.0646 -58.598 -62.2441 53.2101 175.5864 172.0369 -72.5089 49.8674 -125.1759 166.7628 0.0076 -0.0059 -166.7611 -30.6117 172.8893 58.611 162.7382 6.2391 -108.0392 -49.9024 72.4806 -172.0703 -175.6122 -53.2291 62.22 0.0194 25.0569 -101.8816 101.4244 -25.0213 0.0162 -126.9224 76.3836 -101.3775 -76.34 156.7215 0.0275 101.8833 126.9209 -0.0177 -156.7117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 16 1.00e+00 60 F Berny optimization. saddle point Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02702 0.00156 0.00578 0.00680 0.01208 0.01411 0.01607 0.01656 0.01841 0.01879 0.02012 0.02167 0.02257 0.02590 0.02844 0.03637 0.04680 0.04722 0.05466 0.06241 0.06637 0.07472 0.08403 0.09814 0.10924 0.12443 0.12673 0.15732 0.31127 0.32476 0.34680 0.36051 0.36184 0.36740 0.36843 0.36873 0.37354 0.37381 0.37851 0.47898 0.48087 0.52380 1.837875348e-07 -2.33235413e-07 Linear search 1 2 0.00042619 0.00000018 0.00000023 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.04686 2.05207 2.59636 4.33875 4.57729 4.46697 2.05508 2.66216 2.05508 2.59655 2.04697 2.05208 4.33709 4.57776 2.05082 2.04680 2.60012 2.04681 2.05084 2.00437 2.11062 2.09972 1.81935 1.77394 1.50748 2.07206 2.13081 2.05750 2.05757 2.13077 2.07199 2.11048 2.09957 1.77410 2.00428 1.81919 1.56831 1.57444 1.90169 2.02238 1.72165 2.01506 2.09942 2.10046 1.90210 1.57478 1.56824 1.72177 2.02280 1.29006 2.10036 2.09934 2.01497 1.42173 -2.10797 -2.84111 0.53326 -0.10861 -3.01742 1.88608 -1.02273 -1.08636 0.92869 3.06456 3.00261 -1.26552 0.87035 -2.18473 2.91056 0.00013 -0.00010 -2.91053 -0.53428 3.01749 1.02295 2.84032 0.10889 -1.88564 -0.87096 1.26503 -3.00319 -3.06501 -0.92902 1.08594 0.00034 0.43733 -1.77817 1.77019 -0.43670 0.00028 -2.21521 1.33315 -1.76937 -1.33238 2.73531 0.00048 1.77820 2.21519 -0.00031 -2.73514 0.00002 0.00000 0.00012 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -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 0.00004 -0.00001 0.00009 0.00005 -0.00067 -0.00101 0.00003 0.00022 0.00003 -0.00014 -0.00006 -0.00002 0.00230 -0.00062 0.00004 -0.00001 -0.00019 -0.00002 0.00002 0.00018 -0.00025 0.00010 -0.00010 0.00033 0.00008 0.00000 -0.00014 0.00015 0.00007 -0.00009 0.00009 -0.00011 0.00026 0.00002 0.00032 0.00006 -0.00044 -0.00001 0.00014 0.00013 -0.00019 0.00005 0.00008 -0.00001 -0.00035 -0.00038 -0.00039 -0.00037 -0.00038 -0.00031 0.00010 0.00019 0.00017 -0.00057 -0.00046 -0.00042 -0.00047 -0.00029 -0.00034 -0.00012 -0.00017 0.00055 0.00060 0.00061 0.00033 0.00038 0.00040 0.00081 0.00009 -0.00025 0.00006 -0.00029 0.00161 0.00019 -0.00003 0.00127 -0.00015 -0.00038 0.00021 0.00008 0.00024 -0.00012 -0.00026 -0.00009 -0.00034 -0.00041 0.00033 -0.00098 -0.00026 -0.00034 0.00041 -0.00090 0.00008 0.00001 0.00076 -0.00055 -0.00026 -0.00034 0.00041 -0.00090 0.00004 -0.00001 0.00009 0.00005 -0.00067 -0.00101 0.00003 0.00022 0.00003 -0.00014 -0.00006 -0.00002 0.00230 -0.00062 0.00004 -0.00001 -0.00019 -0.00002 0.00002 0.00018 -0.00025 0.00010 -0.00010 0.00033 0.00008 0.00000 -0.00014 0.00015 0.00007 -0.00009 0.00009 -0.00011 0.00026 0.00002 0.00032 0.00006 -0.00044 -0.00001 0.00014 0.00013 -0.00019 0.00005 0.00008 -0.00001 -0.00035 -0.00038 -0.00039 -0.00037 -0.00038 -0.00031 0.00010 0.00019 0.00017 -0.00057 -0.00046 -0.00042 -0.00047 -0.00029 -0.00034 -0.00012 -0.00017 0.00055 0.00060 0.00061 0.00033 0.00038 0.00040 0.00081 0.00009 -0.00025 0.00006 -0.00029 0.00161 0.00019 -0.00003 0.00127 -0.00015 -0.00038 0.00021 0.00008 0.00024 -0.00012 -0.00026 -0.00009 -0.00034 -0.00041 0.00033 -0.00098 -0.00026 -0.00034 0.00041 -0.00090 0.00008 0.00001 0.00076 -0.00055 -0.00026 -0.00034 0.00041 -0.00090 2.04690 2.05206 2.59645 4.33880 4.57662 4.46595 2.05511 2.66238 2.05511 2.59640 2.04692 2.05206 4.33939 4.57713 2.05086 2.04679 2.59993 2.04679 2.05086 2.00455 2.11037 2.09981 1.81926 1.77427 1.50756 2.07207 2.13066 2.05765 2.05764 2.13067 2.07208 2.11037 2.09983 1.77412 2.00460 1.81925 1.56787 1.57443 1.90183 2.02251 1.72146 2.01511 2.09950 2.10044 1.90175 1.57439 1.56785 1.72141 2.02242 1.28975 2.10045 2.09953 2.01514 1.42116 -2.10842 -2.84153 0.53279 -0.10890 -3.01776 1.88596 -1.02290 -1.08582 0.92929 3.06517 3.00294 -1.26514 0.87075 -2.18392 2.91065 -0.00012 -0.00005 -2.91082 -0.53267 3.01768 1.02292 2.84158 0.10874 -1.88601 -0.87075 1.26510 -3.00295 -3.06513 -0.92928 1.08585 -0.00000 0.43691 -1.77784 1.76921 -0.43697 -0.00005 -2.21480 1.33225 -1.76929 -1.33238 2.73606 -0.00008 1.77794 2.21485 0.00010 -2.73603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000017 0.001666 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.472331e-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 1 1 1 1 2 2 4 4 6 6 8 8 8 9 11 11 11 14 14 2 3 4 11 11 12 5 6 7 8 9 10 14 14 12 13 14 15 16 1.0832 1.0859 1.3739 2.296 2.4222 2.3638 1.0875 1.4088 1.0875 1.374 1.0832 1.0859 2.2951 2.4224 1.0852 1.0831 1.3759 1.0831 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 1 1 1 5 4 4 7 6 6 6 9 10 1 1 1 2 2 12 12 13 8 8 8 9 9 9 11 11 15 1 1 1 1 1 2 4 4 4 6 6 6 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 4 4 11 11 12 5 6 6 7 8 8 9 10 14 10 14 12 13 14 13 14 13 14 14 11 15 16 11 15 16 15 16 16 114.842 120.9295 120.3049 104.2412 101.6394 86.3724 118.7205 122.0862 117.8863 117.8903 122.084 118.7161 120.9219 120.2966 101.6483 114.8366 104.2319 89.8577 90.2088 108.959 115.8739 98.6433 115.4545 120.288 120.3474 108.9825 90.2281 89.8534 98.6504 115.8978 73.915 120.3415 120.2835 115.4494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 2 3 3 11 11 3 3 3 4 4 4 1 1 1 5 5 4 4 4 7 7 7 6 6 6 10 10 10 1 1 1 1 2 2 2 2 12 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 4 4 4 4 4 4 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 12 12 5 6 5 6 5 6 12 13 14 12 13 14 12 7 8 7 8 9 10 14 9 10 14 11 15 16 11 15 16 8 9 15 16 8 9 15 16 8 9 15 16 8 9 15 81.4593 -120.7775 -162.7839 30.5535 -6.2229 -172.8855 108.0646 -58.598 -62.2441 53.2101 175.5864 172.0369 -72.5089 49.8674 -125.1759 166.7628 0.0076 -0.0059 -166.7611 -30.6117 172.8893 58.611 162.7382 6.2391 -108.0392 -49.9024 72.4806 -172.0703 -175.6122 -53.2291 62.22 0.0194 25.0569 -101.8816 101.4244 -25.0213 0.0162 -126.9224 76.3836 -101.3775 -76.34 156.7215 0.0275 101.8833 126.9209 -0.0177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0642 AuxInfo=1/0/N:1,8,4,6;11,14/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3;1.3,2.3/rA:16nC3HHC3HC3HC3HHC3HHC3HH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;;s11;s11;s11;s14;s14;/rC:-2.3562,-.0167,.0276;-1.9569,-.9249,.4624;-3.4364,-.0001,-.0821;-1.6455,1.1584,.0701;-2.1705,2.0935,-.1104;-.237,1.1817,.0633;.2552,2.1335,-.1221;.5118,.0306,.0138;.1471,-.89,.4529;1.5898,.0831,-.1062;-1.6035,-.9427,-1.9339;-2.1344,-1.8602,-1.7013;-2.1658,-.2103,-2.5;-.2278,-.9195,-1.9402;.3041,-.1687,-2.5116;.3358,-1.8186,-1.713; 0.000000 1.083154 0.000000 1.085908 1.827761 0.000000 1.373933 2.142595 2.138359 0.000000 2.122813 3.079620 2.446674 1.087499 0.000000 2.434864 2.748599 3.413839 1.408754 2.144842 0.000000 3.386056 3.819512 4.264045 2.144889 2.426109 1.087504 0.000000 2.868412 2.684858 3.949496 2.434926 3.386096 1.374033 2.122859 0.000000 2.685151 2.104287 3.730929 2.748768 3.819657 2.142654 3.079600 1.083212 0.000000 3.949510 3.730668 5.026953 3.413850 4.264009 2.138366 2.446583 1.085913 1.827758 0.000000 2.295968 2.422199 2.770803 2.903793 3.586762 3.220119 4.024985 3.035619 2.960412 3.819633 0.000000 2.537096 2.363817 2.788796 3.533910 4.261907 3.995873 4.914658 3.676765 3.284331 4.493301 1.085247 0.000000 2.542192 3.054499 2.739573 2.957927 3.319279 3.496968 4.124235 3.680565 3.811991 4.463278 1.083118 1.833388 0.000000 3.036011 2.960056 3.820111 3.219991 4.024929 2.903242 3.586000 2.295089 2.422444 2.769850 1.375926 2.139424 2.138277 0.000000 3.680798 3.811632 4.463522 3.496750 4.123974 2.957467 3.318494 2.541729 3.055059 2.739050 2.138221 3.076402 2.470306 1.083125 0.000000 3.677467 3.284430 4.494107 3.995945 4.914750 3.533454 4.261125 2.536230 2.364156 2.787615 2.139384 2.470539 3.076395 1.085256 1.833350 0.000000 4.3506811 3.4441307 2.2560944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,8,4,6;11,14/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3;1.3,2.3/rA:16nC3HHC3HC3HC3HHC3HHC3HH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;;s11;s11;s11;s14;s14;/rC:-2.3562,-.0167,.0276;-1.9569,-.9249,.4624;-3.4364,-.0001,-.0821;-1.6455,1.1584,.0701;-2.1705,2.0935,-.1104;-.237,1.1817,.0633;.2552,2.1335,-.1221;.5118,.0306,.0138;.1471,-.89,.4529;1.5898,.0831,-.1062;-1.6035,-.9427,-1.9339;-2.1344,-1.8602,-1.7013;-2.1658,-.2103,-2.5;-.2278,-.9195,-1.9402;.3041,-.1687,-2.5116;.3358,-1.8186,-1.713; 0.000000 1.083154 0.000000 1.085908 1.827761 0.000000 1.373933 2.142595 2.138359 0.000000 2.122813 3.079620 2.446674 1.087499 0.000000 2.434864 2.748599 3.413839 1.408754 2.144842 0.000000 3.386056 3.819512 4.264045 2.144889 2.426109 1.087504 0.000000 2.868412 2.684858 3.949496 2.434926 3.386096 1.374033 2.122859 0.000000 2.685151 2.104287 3.730929 2.748768 3.819657 2.142654 3.079600 1.083212 0.000000 3.949510 3.730668 5.026953 3.413850 4.264009 2.138366 2.446583 1.085913 1.827758 0.000000 2.295968 2.422199 2.770803 2.903793 3.586762 3.220119 4.024985 3.035619 2.960412 3.819633 0.000000 2.537096 2.363817 2.788796 3.533910 4.261907 3.995873 4.914658 3.676765 3.284331 4.493301 1.085247 0.000000 2.542192 3.054499 2.739573 2.957927 3.319279 3.496968 4.124235 3.680565 3.811991 4.463278 1.083118 1.833388 0.000000 3.036011 2.960056 3.820111 3.219991 4.024929 2.903242 3.586000 2.295089 2.422444 2.769850 1.375926 2.139424 2.138277 0.000000 3.680798 3.811632 4.463522 3.496750 4.123974 2.957467 3.318494 2.541729 3.055059 2.739050 2.138221 3.076402 2.470306 1.083125 0.000000 3.677467 3.284430 4.494107 3.995945 4.914750 3.533454 4.261125 2.536230 2.364156 2.787615 2.139384 2.470539 3.076395 1.085256 1.833350 0.000000 4.3506811 3.4441307 2.2560944 13 -234.479609250 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=26098482. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.90D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.90D-03 2.72D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.93D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.91D-08 3.74D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.17D-11 1.43D-06. 31 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.81D-14 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 256 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. PT575.100S 2022-06-16T10:08:05.000 -10.23623 -0.82697 -0.76365 -0.73483 -0.63666 -0.59318 -0.53158 -0.50196 -0.47331 -0.43688 -0.41470 -0.41330 -0.37237 -0.36090 -0.34989 -0.34797 -0.23103 -0.23029 -0.00495 0.02767 0.10945 0.12166 0.13474 0.15669 0.16151 0.16723 0.18678 0.21873 0.22232 0.25532 0.26505 0.30416 0.33647 0.37733 0.44727 0.47503 0.51861 0.53906 0.57259 0.59455 0.60003 0.63220 0.64696 0.66319 0.67869 0.68265 0.69556 0.74930 0.76520 0.84386 0.88094 0.88730 0.89090 0.89338 0.91092 0.91645 0.96382 0.97858 0.98331 1.01529 1.03140 1.07369 1.09564 1.12167 1.18236 1.25240 1.29744 1.40334 1.40570 1.50389 1.53987 1.61930 1.62047 1.74737 1.76665 1.85027 1.92995 1.94801 1.96386 1.98608 1.99954 2.05004 2.06789 2.11333 2.14535 2.22088 2.22151 2.27549 2.29308 2.29671 2.45332 2.55684 2.59367 2.62646 2.63034 2.70179 2.72898 2.89638 3.07955 4.15637 4.26635 4.30921 4.32172 4.46352 4.56578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H C H C H C H H C H H C H H -0.400776 0.185674 0.172953 -0.114494 0.157695 -0.114524 0.157692 -0.400816 0.185696 0.172966 -0.359559 0.175483 0.183016 -0.359539 0.183021 0.175513 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 8 11 14 C C C C C C -0.042149 0.043201 0.043167 -0.042155 -0.001060 -0.001004 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 130.328 0.485 108.614 -0.628 24.206 82.580 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0034 -0.2572 -0.2685 0.3718 -35.0131 -35.6311 -41.1491 0.2373 0.2525 -2.0713 2.2513 1.6334 -3.8847 0.2373 0.2525 -2.0713 97.1989 -1.8767 78.1972 32.9671 -1.2893 20.9309 38.0856 1.6649 24.7730 1.8623 -485.3937 -233.6258 -377.2283 2.2868 -57.2613 0.7329 -73.4289 -70.7508 -90.8244 -121.6204 -148.6458 -109.2626 -26.2126 -22.5197 -1.7975 0 -234.4796092 4.896E-9 3.706E-5 1.6738133,1.2143667,-2.88818,0.1764483,0.1877233,-1.5399735 C01 [X(C6H10)] 0.0013487 -0.101177 -0.1056289 0.|0.|0.|0.|0.|0. -0.000056072 -0.000122062 -0.000089884 0.000034405 -0.000008282 0.000005227 -0.000001668 0.000003245 0.000001571 0.000074133 0.000104245 0.000026477 -0.000014646 0.000008645 -0.000003559 -0.000023189 0.000038204 0.000013815 0.000005258 0.000008890 -0.000008708 0.000012294 -0.000061728 -0.000029802 -0.000035670 0.000005322 -0.000024719 0.000001238 0.000000353 -0.000001638 -0.000042561 0.000039633 0.000059848 -0.000008058 -0.000014449 0.000008131 0.000007294 -0.000004796 -0.000002191 0.000048890 0.000020660 0.000038332 -0.000007062 -0.000005164 -0.000000334 0.000005412 -0.000012715 0.000007436 72.0642 AuxInfo=1/0/N:1,8,4,6;11,14/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3;1.3,2.3/rA:16nC3HHC3HC3HC3HHC3HHC3HH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;;s11;s11;s11;s14;s14;/rC:-2.3562,-.0167,.0276;-1.9569,-.9249,.4624;-3.4364,-.0001,-.0821;-1.6455,1.1584,.0701;-2.1705,2.0935,-.1104;-.237,1.1817,.0633;.2552,2.1335,-.1221;.5118,.0306,.0138;.1471,-.89,.4529;1.5898,.0831,-.1062;-1.6035,-.9427,-1.9339;-2.1344,-1.8602,-1.7013;-2.1658,-.2103,-2.5;-.2278,-.9195,-1.9402;.3041,-.1687,-2.5116;.3358,-1.8186,-1.713; Gaussian 16 GINC-C6-91 DESNOOW ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 RmPW1PW91 6-31G(d) Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,8,4,6;11,14/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3;1.3,2.3/rA:16nC3HHC3HC3HC3HHC3HHC3HH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s8;;s11;s11;s11;s14;s14;/rC:-2.3562,-.0167,.0276;-1.9569,-.9249,.4624;-3.4364,-.0001,-.0821;-1.6455,1.1584,.0701;-2.1705,2.0935,-.1104;-.237,1.1817,.0633;.2552,2.1335,-.1221;.5118,.0306,.0138;.1471,-.89,.4529;1.5898,.0831,-.1062;-1.6035,-.9427,-1.9339;-2.1344,-1.8602,-1.7013;-2.1658,-.2103,-2.5;-.2278,-.9195,-1.9402;.3041,-.1687,-2.5116;.3358,-1.8186,-1.713; ts1-c3 cation [4+5] mpw Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 4 4 6 6 8 8 8 9 11 11 11 14 14 2 3 4 11 11 12 5 6 7 8 9 10 14 14 12 13 14 15 16 1.0832 1.0859 1.3739 2.296 2.4222 2.3638 1.0875 1.4088 1.0875 1.374 1.0832 1.0859 2.2951 2.4224 1.0852 1.0831 1.3759 1.0831 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 4 1 1 1 5 4 4 7 6 6 6 9 10 1 1 1 2 2 12 12 13 8 8 8 9 9 9 11 11 15 1 1 1 1 1 2 4 4 4 6 6 6 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 4 4 11 11 12 5 6 6 7 8 8 9 10 14 10 14 12 13 14 13 14 13 14 14 11 15 16 11 15 16 15 16 16 114.842 120.9295 120.3049 104.2412 101.6394 86.3724 118.7205 122.0862 117.8863 117.8903 122.084 118.7161 120.9219 120.2966 101.6483 114.8366 104.2319 89.8577 90.2088 108.959 115.8739 98.6433 115.4545 120.288 120.3474 108.9825 90.2281 89.8534 98.6504 115.8978 73.915 120.3415 120.2835 115.4494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 2 2 3 3 11 11 3 3 3 4 4 4 1 1 1 5 5 4 4 4 7 7 7 6 6 6 10 10 10 1 1 1 1 2 2 2 2 12 12 12 12 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 4 4 4 4 4 4 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 12 12 5 6 5 6 5 6 12 13 14 12 13 14 12 7 8 7 8 9 10 14 9 10 14 11 15 16 11 15 16 8 9 15 16 8 9 15 16 8 9 15 16 8 9 15 16 81.4593 -120.7775 -162.7839 30.5535 -6.2229 -172.8855 108.0646 -58.598 -62.2441 53.2101 175.5864 172.0369 -72.5089 49.8674 -125.1759 166.7628 0.0076 -0.0059 -166.7611 -30.6117 172.8893 58.611 162.7382 6.2391 -108.0392 -49.9024 72.4806 -172.0703 -175.6122 -53.2291 62.22 0.0194 25.0569 -101.8816 101.4244 -25.0213 0.0162 -126.9224 76.3836 -101.3775 -76.34 156.7215 0.0275 101.8833 126.9209 -0.0177 -156.7117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02702 0.00156 0.00578 0.00680 0.01208 0.01411 0.01607 0.01656 0.01841 0.01879 0.02012 0.02167 0.02257 0.02590 0.02844 0.03637 0.04680 0.04722 0.05466 0.06241 0.06637 0.07472 0.08403 0.09814 0.10924 0.12443 0.12673 0.15732 0.31127 0.32476 0.34680 0.36051 0.36184 0.36740 0.36843 0.36873 0.37354 0.37381 0.37851 0.47898 0.48087 0.52380 R13 R4 D20 D4 D23 1 -0.56234 -0.51505 -0.23023 0.19676 -0.18767 A6 D3 D42 D47 R5 Angle between quadratic step and forces= 86.37 degrees. 1 2 0.00042613 0.00000018 0.00000023 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.04686 2.05207 2.59636 4.33875 4.57729 4.46697 2.05508 2.66216 2.05508 2.59655 2.04697 2.05208 4.33709 4.57776 2.05082 2.04680 2.60012 2.04681 2.05084 2.00437 2.11062 2.09972 1.81935 1.77394 1.50748 2.07206 2.13081 2.05750 2.05757 2.13077 2.07199 2.11048 2.09957 1.77410 2.00428 1.81919 1.56831 1.57444 1.90169 2.02238 1.72165 2.01506 2.09942 2.10046 1.90210 1.57478 1.56824 1.72177 2.02280 1.29006 2.10036 2.09934 2.01497 1.42173 -2.10797 -2.84111 0.53326 -0.10861 -3.01742 1.88608 -1.02273 -1.08636 0.92869 3.06456 3.00261 -1.26552 0.87035 -2.18473 2.91056 0.00013 -0.00010 -2.91053 -0.53428 3.01749 1.02295 2.84032 0.10889 -1.88564 -0.87096 1.26503 -3.00319 -3.06501 -0.92902 1.08594 0.00034 0.43733 -1.77817 1.77019 -0.43670 0.00028 -2.21521 1.33315 -1.76937 -1.33238 2.73531 0.00048 1.77820 2.21519 -0.00031 -2.73514 0.00002 0.00000 0.00012 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -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 0.00004 -0.00001 0.00009 0.00005 -0.00067 -0.00101 0.00003 0.00022 0.00003 -0.00014 -0.00006 -0.00002 0.00230 -0.00062 0.00004 -0.00001 -0.00019 -0.00002 0.00002 0.00018 -0.00025 0.00010 -0.00010 0.00033 0.00008 0.00000 -0.00014 0.00015 0.00007 -0.00009 0.00009 -0.00011 0.00026 0.00002 0.00032 0.00006 -0.00044 -0.00001 0.00014 0.00013 -0.00019 0.00005 0.00008 -0.00001 -0.00035 -0.00038 -0.00039 -0.00037 -0.00038 -0.00031 0.00010 0.00019 0.00017 -0.00057 -0.00046 -0.00042 -0.00047 -0.00029 -0.00034 -0.00012 -0.00017 0.00055 0.00060 0.00061 0.00033 0.00038 0.00040 0.00081 0.00009 -0.00025 0.00006 -0.00029 0.00161 0.00019 -0.00003 0.00127 -0.00015 -0.00038 0.00021 0.00008 0.00024 -0.00012 -0.00026 -0.00009 -0.00034 -0.00041 0.00033 -0.00098 -0.00026 -0.00034 0.00041 -0.00090 0.00008 0.00001 0.00076 -0.00055 -0.00026 -0.00034 0.00041 -0.00090 0.00004 -0.00001 0.00009 0.00005 -0.00067 -0.00101 0.00003 0.00022 0.00003 -0.00014 -0.00006 -0.00002 0.00230 -0.00062 0.00004 -0.00001 -0.00019 -0.00002 0.00002 0.00018 -0.00025 0.00010 -0.00010 0.00033 0.00008 0.00000 -0.00014 0.00015 0.00007 -0.00009 0.00009 -0.00011 0.00026 0.00002 0.00032 0.00006 -0.00044 -0.00001 0.00014 0.00013 -0.00019 0.00005 0.00008 -0.00001 -0.00035 -0.00038 -0.00039 -0.00037 -0.00038 -0.00031 0.00010 0.00019 0.00017 -0.00057 -0.00046 -0.00042 -0.00047 -0.00029 -0.00034 -0.00012 -0.00017 0.00055 0.00060 0.00061 0.00033 0.00038 0.00040 0.00081 0.00009 -0.00025 0.00006 -0.00029 0.00161 0.00019 -0.00003 0.00127 -0.00015 -0.00038 0.00021 0.00008 0.00024 -0.00012 -0.00026 -0.00009 -0.00034 -0.00041 0.00033 -0.00098 -0.00026 -0.00034 0.00041 -0.00090 0.00008 0.00001 0.00076 -0.00055 -0.00026 -0.00034 0.00041 -0.00090 2.04690 2.05206 2.59645 4.33880 4.57662 4.46595 2.05511 2.66238 2.05511 2.59640 2.04692 2.05206 4.33939 4.57713 2.05086 2.04679 2.59993 2.04679 2.05086 2.00455 2.11037 2.09981 1.81926 1.77427 1.50756 2.07207 2.13066 2.05765 2.05764 2.13067 2.07208 2.11037 2.09983 1.77412 2.00460 1.81925 1.56787 1.57443 1.90183 2.02251 1.72146 2.01511 2.09950 2.10044 1.90175 1.57439 1.56785 1.72141 2.02242 1.28975 2.10045 2.09953 2.01514 1.42116 -2.10842 -2.84153 0.53279 -0.10890 -3.01776 1.88596 -1.02290 -1.08582 0.92929 3.06517 3.00294 -1.26514 0.87075 -2.18392 2.91065 -0.00012 -0.00005 -2.91082 -0.53267 3.01768 1.02292 2.84158 0.10874 -1.88601 -0.87075 1.26510 -3.00295 -3.06513 -0.92928 1.08585 0.00000 0.43691 -1.77784 1.76921 -0.43697 -0.00005 -2.21480 1.33225 -1.76929 -1.33238 2.73606 -0.00008 1.77794 2.21485 0.00010 -2.73603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000017 0.001666 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.475458e-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 1 1 1 1 2 2 4 4 6 6 8 8 8 9 11 11 11 14 14 2 3 4 11 11 12 5 6 7 8 9 10 14 14 12 13 14 15 16 1.0832 1.0859 1.3739 2.296 2.4222 2.3638 1.0875 1.4088 1.0875 1.374 1.0832 1.0859 2.2951 2.4224 1.0852 1.0831 1.3759 1.0831 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 1 1 1 5 4 4 7 6 6 6 9 10 1 1 1 2 2 12 12 13 8 8 8 9 9 9 11 11 15 1 1 1 1 1 2 4 4 4 6 6 6 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 4 4 11 11 12 5 6 6 7 8 8 9 10 14 10 14 12 13 14 13 14 13 14 14 11 15 16 11 15 16 15 16 16 114.842 120.9295 120.3049 104.2412 101.6394 86.3724 118.7205 122.0862 117.8863 117.8903 122.084 118.7161 120.9219 120.2966 101.6483 114.8366 104.2319 89.8577 90.2088 108.959 115.8739 98.6433 115.4545 120.288 120.3474 108.9825 90.2281 89.8534 98.6504 115.8978 73.915 120.3415 120.2835 115.4494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 2 3 3 11 11 3 3 3 4 4 4 1 1 1 5 5 4 4 4 7 7 7 6 6 6 10 10 10 1 1 1 1 2 2 2 2 12 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 4 4 4 4 4 4 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 12 12 5 6 5 6 5 6 12 13 14 12 13 14 12 7 8 7 8 9 10 14 9 10 14 11 15 16 11 15 16 8 9 15 16 8 9 15 16 8 9 15 16 8 9 15 81.4593 -120.7775 -162.7839 30.5535 -6.2229 -172.8855 108.0646 -58.598 -62.2441 53.2101 175.5864 172.0369 -72.5089 49.8674 -125.1759 166.7628 0.0076 -0.0059 -166.7611 -30.6117 172.8893 58.611 162.7382 6.2391 -108.0392 -49.9024 72.4806 -172.0703 -175.6122 -53.2291 62.22 0.0194 25.0569 -101.8816 101.4244 -25.0213 0.0162 -126.9224 76.3836 -101.3775 -76.34 156.7215 0.0275 101.8833 126.9209 -0.0177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 16 16 16 1.00e+00 60 F 0.000000 1.083154 0.000000 1.085908 1.827761 0.000000 1.373933 2.142595 2.138359 0.000000 2.122813 3.079620 2.446674 1.087499 0.000000 2.434864 2.748599 3.413839 1.408754 2.144842 0.000000 3.386056 3.819512 4.264045 2.144889 2.426109 1.087504 0.000000 2.868412 2.684858 3.949496 2.434926 3.386096 1.374033 2.122859 0.000000 2.685151 2.104287 3.730929 2.748768 3.819657 2.142654 3.079600 1.083212 0.000000 3.949510 3.730668 5.026953 3.413850 4.264009 2.138366 2.446583 1.085913 1.827758 0.000000 2.295968 2.422199 2.770803 2.903793 3.586762 3.220119 4.024985 3.035619 2.960412 3.819633 0.000000 2.537096 2.363817 2.788796 3.533910 4.261907 3.995873 4.914658 3.676765 3.284331 4.493301 1.085247 0.000000 2.542192 3.054499 2.739573 2.957927 3.319279 3.496968 4.124235 3.680565 3.811991 4.463278 1.083118 1.833388 0.000000 3.036011 2.960056 3.820111 3.219991 4.024929 2.903242 3.586000 2.295089 2.422444 2.769850 1.375926 2.139424 2.138277 0.000000 3.680798 3.811632 4.463522 3.496750 4.123974 2.957467 3.318494 2.541729 3.055059 2.739050 2.138221 3.076402 2.470306 1.083125 0.000000 3.677467 3.284430 4.494107 3.995945 4.914750 3.533454 4.261125 2.536230 2.364156 2.787615 2.139384 2.470539 3.076395 1.085256 1.833350 0.000000 4.3506811 3.4441307 2.2560944 1 -234.479609250 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=26098482. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.63D+01 6.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.59D+00 6.23D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.90D-02 4.31D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.06D-05 1.56D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.24D-08 4.32D-05. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.42D-11 9.47D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 268 with 51 vectors. Isotropic polarizability for W= 0.000000 68.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT576.600S 2022-06-16T10:09:19.000 -10.23623 -0.82697 -0.76365 -0.73483 -0.63666 -0.59318 -0.53158 -0.50196 -0.47331 -0.43688 -0.41470 -0.41330 -0.37237 -0.36090 -0.34989 -0.34797 -0.23103 -0.23029 -0.00495 0.02767 0.10945 0.12166 0.13474 0.15669 0.16151 0.16723 0.18678 0.21873 0.22232 0.25532 0.26505 0.30416 0.33647 0.37733 0.44727 0.47503 0.51861 0.53906 0.57259 0.59455 0.60003 0.63220 0.64696 0.66319 0.67869 0.68265 0.69556 0.74930 0.76520 0.84386 0.88094 0.88730 0.89090 0.89338 0.91092 0.91645 0.96382 0.97858 0.98331 1.01529 1.03140 1.07369 1.09564 1.12167 1.18236 1.25240 1.29744 1.40334 1.40570 1.50389 1.53987 1.61930 1.62047 1.74737 1.76665 1.85027 1.92995 1.94801 1.96386 1.98608 1.99954 2.05004 2.06789 2.11333 2.14535 2.22088 2.22151 2.27549 2.29308 2.29671 2.45332 2.55684 2.59367 2.62646 2.63034 2.70179 2.72898 2.89638 3.07955 4.15637 4.26635 4.30921 4.32172 4.46352 4.56578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H C H C H C H H C H H C H H -0.400777 0.185675 0.172953 -0.114494 0.157695 -0.114524 0.157692 -0.400816 0.185696 0.172966 -0.359559 0.175483 0.183016 -0.359538 0.183021 0.175513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 8 11 14 C C C C C C -0.042149 0.043201 0.043167 -0.042155 -0.001060 -0.001004 0.00000 80.227 0.236 69.532 -0.320 12.036 55.237 130.328 0.485 108.614 -0.628 24.206 82.580 -495.0479 -11.8467 -7.7006 -0.0008 -0.0007 -0.0007 11.5747 132.4564 201.3230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -495.0476 132.4516 201.3187 281.8898 374.3547 393.9015 482.3508 583.0680 612.2102 689.2924 780.3690 823.5198 851.2494 914.8997 956.4094 979.8251 983.0236 1009.0289 1009.4605 1022.2940 1116.1233 1117.1031 1256.2927 1285.9083 1291.7123 1342.7988 1453.8489 1491.4100 1516.8637 1581.9218 1638.2896 1641.6487 3186.7170 3190.6115 3193.4599 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