Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3cation [4+5] mpw 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) FOpt # opt freq 6-31g(d) nosymm m062x scf=tight int=ultrafine 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:.0412,-.0616,.0425;.0118,-.1458,-1.6463;.0118,.914,-1.917;-.8925,-.6075,-2.0418;.8955,-.6161,-2.0764;.08,-.6645,1.6218;.0338,.2577,2.2081;1.0066,-1.1855,1.8594;-.7783,-1.2846,1.8803;-1.3037,.7075,.1923;.0384,-1.7098,-.2194;1.3874,.7153,.1383;2.4962,-.0765,-.0111;1.2926,-2.2035,-.3173;-1.2168,-2.2077,-.2782;-2.4146,-.088,.0899;-1.1877,2.0431,.4039;1.2738,2.0504,.3511;2.4828,-1.4507,-.2244;3.5051,-2.0281,-.3348;-2.4049,-1.4607,-.1319;-3.4287,-2.0417,-.2028;.0431,2.7062,.4821;.0438,3.8712,.6683; /home/william/g16/g16 Output=/home/william/Working/P16_SigmaAllyl/m062x/BOCH2/gaussrate/tsDyo_sA_CH3_BOB_3_R_tight.log chk=tsDyo_sA_CH3_BOB_3_R.chk # opt freq 6-31g(d) nosymm m062x scf=tight int=ultrafine 1/18=20,19=15,26=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=1,74=-55,75=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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] mpw 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 R26 1 1 1 1 1 2 2 2 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 6 10 11 12 3 4 5 7 8 9 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.6912 1.691 1.5565 1.6689 1.5572 1.0938 1.0896 1.0896 1.0938 1.0893 1.0899 1.3701 1.3572 1.3514 1.3516 1.3707 1.3566 1.3907 1.4114 1.4111 1.3906 1.4003 1.4006 1.1793 1.1793 1.1798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A40 A41 A42 A43 A44 A45 A46 2 2 2 2 6 6 6 10 10 11 1 1 1 3 3 4 1 1 1 7 7 8 1 1 16 1 1 14 1 1 13 12 11 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 1 1 1 1 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 6 10 11 12 10 11 12 11 12 12 3 4 5 4 5 5 7 8 9 8 9 9 16 17 17 14 15 15 13 18 18 19 19 21 21 23 23 14 20 20 16 22 22 18 24 24 156.2506 96.0674 78.1161 95.8171 96.0906 78.1372 95.773 120.1075 119.6405 120.252 101.4669 113.4488 113.6754 108.7099 108.7004 110.3017 101.4797 113.1885 113.9745 108.8002 108.6163 110.2492 113.9873 115.2983 130.7142 111.7547 111.8525 136.3927 113.855 115.352 130.7928 125.4306 125.6592 125.6182 125.4069 123.3597 123.3017 123.047 119.3315 117.6215 123.0261 117.6432 119.3306 123.0474 118.4858 118.4667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 10 10 10 11 11 11 12 12 12 2 2 2 10 10 10 11 11 11 12 12 12 2 2 6 6 11 11 12 12 2 2 6 6 10 10 12 12 2 2 6 6 10 10 11 11 1 17 1 16 1 15 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 7 8 9 16 17 16 17 16 17 16 17 14 15 14 15 14 15 14 15 13 18 13 18 13 18 13 18 21 21 23 23 19 19 21 21 19 19 23 23 14 20 13 20 16 22 15 22 18 24 17 24 -178.8018 64.7903 -62.3045 60.7668 -55.6412 177.264 -179.6867 63.9053 -63.1894 -59.9468 -176.3548 56.5505 -177.7724 65.8207 -61.233 -57.3452 -173.752 59.1942 -176.8876 66.7056 -60.3482 63.3644 -53.0424 179.9038 79.8177 -100.3173 -79.7423 100.1227 0.0565 179.9215 -179.9434 -0.0784 90.1242 -89.9177 -89.5116 90.4464 -179.7134 0.2446 0.2865 -179.7555 -79.5802 100.3007 79.6549 -100.4642 -179.9622 -0.0814 0.0379 179.9187 -0.2326 179.9285 0.1751 -179.9877 -0.4119 179.6446 -0.4122 179.5313 -0.2831 179.8592 0.1558 -179.9881 0.2011 -179.8027 0.2187 -179.7776 0.2872 -179.6698 0.1015 -179.9421 -0.1162 179.9657 -0.0729 179.8453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 24 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00209 0.00684 0.01254 0.01681 0.01755 0.01908 0.01934 0.02131 0.02270 0.02292 0.02377 0.02653 0.03789 0.03879 0.04003 0.05020 0.05278 0.05498 0.05713 0.11396 0.12508 0.12884 0.13639 0.14224 0.15195 0.15511 0.16000 0.16000 0.16011 0.16083 0.16282 0.16921 0.18144 0.19432 0.19898 0.21073 0.23064 0.23388 0.23627 0.24431 0.25005 0.25325 0.26176 0.26204 0.26240 0.26242 0.27913 0.34394 0.34422 0.34808 0.34892 0.35332 0.35875 0.41518 0.42150 0.42938 0.44021 0.44943 0.46056 0.48240 0.49603 0.51010 0.53650 0.53752 0.54013 -1.26649168e-07 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 R26 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 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.19489 3.19521 2.94253 3.15271 2.94224 2.06702 2.05895 2.05925 2.06697 2.05892 2.05910 2.58956 2.56408 2.55425 2.55419 2.58946 2.56430 2.62821 2.66647 2.66649 2.62823 2.64646 2.64629 2.22855 2.22855 2.22942 2.72810 1.67407 1.36406 1.67492 1.67369 1.36404 1.67401 2.09764 2.08817 2.09738 1.77140 1.98017 1.98425 1.89757 1.89660 1.92470 1.77130 1.98053 1.98372 1.89751 1.89701 1.92465 1.98800 2.01265 2.28254 1.95177 1.95169 2.37973 1.98838 2.01254 2.28226 2.18895 2.19258 2.19254 2.18910 2.15272 2.15284 2.14731 2.08249 2.05338 2.14741 2.05335 2.08243 2.14744 2.06781 2.06793 -3.12879 1.12211 -1.09582 1.06786 -0.96443 3.10082 -3.12697 1.12393 -1.09401 -1.03904 -3.07132 0.99393 -3.12982 1.12103 -1.09667 -1.04321 -3.07554 0.98994 -3.13164 1.11922 -1.09849 1.06345 -0.96888 3.09659 1.39159 -1.75105 -1.39093 1.74961 0.00021 3.14075 -3.14061 -0.00007 1.57359 -1.56868 -1.56875 1.57217 -3.13894 0.00198 0.00188 -3.14039 -1.39138 1.74946 1.39182 -1.75053 3.14132 -0.00103 0.00049 3.14133 -0.00172 3.14113 0.00108 3.14141 -0.00359 3.13892 -0.00296 3.13772 -0.00149 3.14101 0.00120 -3.14130 0.00004 -3.14087 0.00303 -3.13924 0.00181 -3.14003 0.00101 -3.14033 -0.00104 3.14094 -0.00027 3.14093 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00037 0.00011 -0.00015 0.00013 -0.00009 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 0.00004 0.00001 0.00004 -0.00008 -0.00010 0.00010 0.00003 -0.00014 0.00016 0.00006 -0.00011 0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00004 0.00020 -0.00011 -0.00022 0.00006 0.00016 -0.00008 -0.00001 -0.00004 0.00005 -0.00018 -0.00014 -0.00011 0.00009 0.00013 0.00019 0.00004 -0.00014 -0.00005 0.00022 0.00003 -0.00007 0.00007 0.00005 -0.00012 -0.00012 -0.00010 0.00022 0.00004 0.00012 -0.00016 -0.00007 0.00009 0.00011 -0.00003 -0.00005 -0.00013 0.00001 0.00016 -0.00017 -0.00004 -0.00005 0.00009 0.00005 -0.00006 0.00001 0.00002 0.00008 0.00002 -0.00075 -0.00069 -0.00075 -0.00079 -0.00073 -0.00079 -0.00071 -0.00065 -0.00070 -0.00032 -0.00054 -0.00027 0.00047 0.00025 0.00052 0.00049 0.00027 0.00054 0.00043 0.00021 0.00048 0.00001 -0.00010 -0.00019 -0.00030 0.00002 -0.00009 -0.00013 -0.00024 -0.00038 -0.00044 -0.00004 -0.00011 -0.00021 -0.00027 -0.00005 -0.00011 0.00025 0.00023 0.00013 0.00012 0.00015 0.00014 -0.00000 -0.00002 0.00024 0.00037 0.00018 0.00005 0.00023 0.00032 0.00029 0.00020 -0.00013 -0.00011 0.00003 0.00002 0.00032 0.00025 -0.00038 -0.00032 -0.00005 -0.00003 -0.00027 -0.00029 -0.00001 -0.00006 -0.00011 -0.00006 -0.00024 -0.00012 0.00003 -0.00008 0.00008 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00008 -0.00004 -0.00005 0.00009 -0.00009 -0.00004 0.00005 -0.00004 0.00002 -0.00000 0.00000 -0.00001 -0.00007 -0.00007 0.00005 0.00001 0.00004 -0.00012 0.00009 0.00001 -0.00002 0.00001 0.00009 0.00016 -0.00000 -0.00007 -0.00004 -0.00013 -0.00001 -0.00001 0.00011 -0.00015 -0.00008 0.00010 -0.00002 -0.00001 0.00002 0.00006 0.00004 -0.00009 -0.00008 -0.00003 0.00011 0.00007 -0.00005 -0.00005 0.00000 0.00004 0.00007 -0.00001 -0.00007 0.00008 0.00002 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00040 -0.00044 -0.00039 -0.00023 -0.00027 -0.00022 -0.00021 -0.00025 -0.00020 -0.00020 -0.00024 -0.00019 0.00010 0.00028 0.00006 -0.00009 0.00009 -0.00014 -0.00009 0.00009 -0.00014 -0.00009 0.00010 -0.00013 -0.00001 0.00008 0.00009 0.00018 -0.00002 0.00006 -0.00004 0.00005 0.00005 0.00023 -0.00003 0.00015 -0.00001 0.00017 0.00001 0.00019 -0.00006 -0.00005 -0.00008 -0.00007 0.00002 0.00003 0.00001 0.00001 -0.00008 -0.00018 -0.00011 -0.00001 0.00007 -0.00018 -0.00024 0.00001 -0.00010 -0.00011 -0.00005 -0.00004 0.00018 -0.00031 -0.00016 0.00032 0.00016 0.00006 0.00003 0.00014 0.00010 -0.00004 -0.00001 0.00013 0.00013 -0.00001 -0.00012 0.00005 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00006 -0.00002 -0.00005 0.00007 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00012 -0.00006 -0.00020 0.00011 0.00003 0.00002 0.00000 -0.00006 0.00006 -0.00009 0.00002 -0.00011 0.00002 0.00010 0.00006 0.00004 -0.00015 0.00006 0.00007 -0.00004 0.00003 0.00006 0.00004 -0.00010 -0.00006 -0.00006 0.00012 -0.00004 0.00009 -0.00005 0.00000 0.00004 0.00006 -0.00003 -0.00001 -0.00006 -0.00000 0.00009 -0.00009 -0.00003 -0.00006 0.00008 -0.00000 0.00000 0.00000 -0.00038 -0.00036 -0.00037 -0.00098 -0.00096 -0.00097 -0.00100 -0.00098 -0.00099 -0.00091 -0.00089 -0.00090 -0.00022 -0.00026 -0.00022 0.00038 0.00034 0.00038 0.00040 0.00036 0.00040 0.00034 0.00031 0.00035 0.00000 -0.00002 -0.00010 -0.00012 -0.00000 -0.00002 -0.00017 -0.00020 -0.00032 -0.00021 -0.00007 0.00005 -0.00021 -0.00010 -0.00004 0.00008 0.00019 0.00018 0.00005 0.00005 0.00018 0.00017 0.00000 -0.00000 0.00016 0.00019 0.00007 0.00004 0.00030 0.00014 0.00004 0.00020 -0.00022 -0.00022 -0.00001 -0.00002 0.00050 -0.00006 -0.00055 0.00001 0.00011 0.00003 -0.00024 -0.00015 0.00009 -0.00010 -0.00012 0.00007 3.19502 3.19520 2.94241 3.15276 2.94223 2.06700 2.05894 2.05921 2.06696 2.05891 2.05913 2.58957 2.56409 2.55420 2.55416 2.58952 2.56427 2.62817 2.66654 2.66652 2.62818 2.64646 2.64630 2.22855 2.22855 2.22943 2.72808 1.67419 1.36400 1.67472 1.67379 1.36408 1.67403 2.09764 2.08811 2.09743 1.77131 1.98019 1.98414 1.89758 1.89670 1.92476 1.77134 1.98038 1.98378 1.89758 1.89697 1.92468 1.98805 2.01269 2.28244 1.95170 1.95163 2.37986 1.98834 2.01263 2.28221 2.18895 2.19263 2.19260 2.18907 2.15272 2.15278 2.14731 2.08258 2.05329 2.14738 2.05329 2.08252 2.14744 2.06781 2.06793 -3.12917 1.12175 -1.09620 1.06688 -0.96539 3.09985 -3.12797 1.12295 -1.09500 -1.03995 -3.07221 0.99303 -3.13004 1.12078 -1.09689 -1.04283 -3.07520 0.99032 -3.13124 1.11958 -1.09809 1.06379 -0.96857 3.09694 1.39159 -1.75107 -1.39103 1.74949 0.00021 3.14073 -3.14079 -0.00027 1.57327 -1.56888 -1.56882 1.57222 -3.13915 0.00188 0.00184 -3.14031 -1.39119 1.74964 1.39187 -1.75048 3.14149 -0.00086 0.00050 3.14133 -0.00155 3.14132 0.00115 3.14145 -0.00329 3.13906 -0.00291 3.13793 -0.00171 3.14079 0.00119 -3.14132 0.00054 -3.14093 0.00248 -3.13924 0.00192 -3.14000 0.00078 -3.14048 -0.00095 3.14084 -0.00039 3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001729 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.330262e-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 R26 1 1 1 1 1 2 2 2 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 6 10 11 12 3 4 5 7 8 9 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.6907 1.6908 1.5571 1.6683 1.557 1.0938 1.0895 1.0897 1.0938 1.0895 1.0896 1.3703 1.3569 1.3516 1.3516 1.3703 1.357 1.3908 1.411 1.411 1.3908 1.4004 1.4004 1.1793 1.1793 1.1798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 2 2 2 2 6 6 6 10 10 11 1 1 1 3 3 4 1 1 1 7 7 8 1 1 16 1 1 14 1 1 13 12 11 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 1 1 1 1 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 6 10 11 12 10 11 12 11 12 12 3 4 5 4 5 5 7 8 9 8 9 9 16 17 17 14 15 15 13 18 18 19 19 21 21 23 23 14 20 20 16 22 22 18 24 24 156.3088 95.9171 78.155 95.966 95.8951 78.1539 95.9135 120.186 119.6432 120.1708 101.4936 113.4554 113.689 108.7225 108.6674 110.2774 101.4883 113.4761 113.6586 108.7196 108.6905 110.2741 113.9038 115.3163 130.7798 111.8279 111.8234 136.3486 113.9257 115.3102 130.7641 125.4175 125.6257 125.623 125.4262 123.342 123.3489 123.0321 119.3177 117.6502 123.0372 117.6481 119.3147 123.0394 118.4768 118.4838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 6 10 10 10 11 11 11 12 12 12 2 2 2 10 10 10 11 11 11 12 12 12 2 2 6 6 11 11 12 12 2 2 6 6 10 10 12 12 2 2 6 6 10 10 11 11 1 17 1 16 1 15 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 7 8 9 16 17 16 17 16 17 16 17 14 15 14 15 14 15 14 15 13 18 13 18 13 18 13 18 21 21 23 23 19 19 21 21 19 19 23 23 14 20 13 20 16 22 15 22 18 24 17 -179.2663 64.2923 -62.7861 61.1837 -55.2577 177.6639 -179.1621 64.3964 -62.6819 -59.5325 -175.9739 56.9478 -179.3256 64.2305 -62.8348 -59.7715 -176.2155 56.7192 -179.4297 64.1263 -62.939 60.9311 -55.5129 177.4218 79.7323 -100.3278 -79.6947 100.2452 0.0119 179.9518 -179.944 -0.0041 90.1603 -89.8787 -89.8825 90.0786 -179.8479 0.1132 0.1077 -179.9312 -79.7201 100.2365 79.7454 -100.298 179.9841 -0.0592 0.0282 179.9849 -0.0984 179.9734 0.0621 179.9895 -0.2056 179.8467 -0.1694 179.7783 -0.0852 179.9665 0.069 -179.9833 0.0021 -179.9585 0.1735 -179.8653 0.1036 -179.9103 0.0582 -179.9276 -0.0593 179.9628 -0.0155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.266335 4.279702 2.427164 4.470867 2.427265 3.742081 5.129207 5.129239 3.742152 1.400448 1.400357 4.871683 5.921677 4.871691 5.921697 0.000000 3.982287 4.635133 3.926918 5.311806 5.332723 4.634492 3.925815 5.314230 5.329035 3.471093 5.650628 3.471239 4.696474 6.279753 6.279796 4.696559 2.220052 2.220051 5.921865 6.912617 5.921895 6.912667 1.179760 0.000000 0.8696434 0.8544857 0.5096371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 1 1 1 6 1 1 1 5 5 5 8 8 8 8 8 8 5 1 5 1 5 1 -0.000014989 -0.000109997 -0.000063452 -0.000004206 0.000007439 0.000119011 0.000011065 -0.000009515 -0.000004264 0.000031108 0.000003473 -0.000011146 -0.000026752 0.000009971 -0.000032160 -0.000085506 -0.000027131 -0.000067517 0.000014615 -0.000004279 0.000020619 0.000032352 0.000000426 -0.000016605 -0.000031075 0.000022447 0.000002333 -0.000018673 0.000064425 0.000030581 0.000059762 0.000146524 0.000073618 0.000100462 0.000026447 -0.000069257 -0.000057991 0.000079733 0.000045308 0.000081116 -0.000003078 0.000014164 -0.000059021 -0.000012959 -0.000019152 0.000021725 0.000025778 -0.000034081 0.000026298 -0.000040754 -0.000068927 -0.000053150 -0.000020450 -0.000021908 -0.000072005 -0.000111160 -0.000072171 0.000007518 0.000009185 0.000012048 0.000031189 -0.000068238 0.000117684 0.000000499 0.000003258 -0.000044552 0.000004545 0.000001428 0.000139495 0.000001114 0.000007026 -0.000049670 0.000146524 0.000053168 6 -720.156539527 PT9001.400S 2025-12-22T15:09:44.000 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 -0.544725 -0.617131 0.278720 0.282837 0.282851 -0.617067 0.278780 0.282140 0.283516 0.673646 0.749645 0.675131 -0.413628 -0.426211 -0.425322 -0.411933 -0.390091 -0.389004 0.425573 0.053760 0.425875 0.053485 0.440954 0.048199 1.00000 -19.83984 -10.80719 -10.80718 -10.74733 -7.34717 -7.29987 -7.29982 -7.29135 -7.29133 -7.28241 -1.37025 -1.35567 -1.35109 -1.32366 -1.32245 -1.30759 -1.11945 -1.04427 -0.91068 -0.88128 -0.86586 -0.86455 -0.81069 -0.80067 -0.79584 -0.79390 -0.77657 -0.75259 -0.74160 -0.71397 -0.69383 -0.68218 -0.68095 -0.65639 -0.65012 -0.64519 -0.63974 -0.63450 -0.62445 -0.62179 -0.60679 -0.59823 -0.59383 -0.58972 -0.58721 -0.53372 -0.53287 -0.19497 -0.16548 -0.15141 -0.14806 -0.07800 -0.06790 -0.06282 -0.05151 -0.04285 -0.00722 0.00296 0.00399 0.04564 0.05244 0.07133 0.07477 0.08675 0.09102 0.09913 0.10060 0.11112 0.12254 0.13107 0.14648 0.15384 0.15538 0.19023 0.19705 0.20685 0.25872 0.25921 0.29561 0.30089 0.30865 0.31067 0.31326 0.32890 0.34423 0.34469 0.34638 0.35145 0.35254 0.35756 0.39221 0.42924 0.43185 0.43618 0.45144 0.46303 0.49663 0.51512 0.52288 0.52416 0.56207 0.57489 0.60391 0.62132 0.66018 0.67157 0.69735 0.72350 0.72904 0.75782 0.76200 0.76362 0.79401 0.80403 0.81240 0.83147 0.83850 0.85195 0.87109 0.88454 0.89333 0.90317 0.91502 0.93739 0.94042 0.96827 0.97721 0.99907 1.02106 1.04174 1.07488 1.07707 1.08016 1.08992 1.09466 1.09828 1.11487 1.13107 1.13607 1.16314 1.17313 1.18424 1.18438 1.21334 1.22370 1.23223 1.25471 1.26852 1.27100 1.30596 1.31557 1.34571 1.35697 1.36680 1.39083 1.41548 1.41964 1.42808 1.48233 1.49449 1.50712 1.53033 1.57239 1.57568 1.58144 1.61070 1.62840 1.64358 1.64801 1.69571 1.71938 1.72044 1.75008 1.75139 1.76834 1.77305 1.78586 1.78716 1.81846 1.82610 1.82875 1.87638 1.89259 1.94706 1.96822 1.98925 1.99818 2.00953 2.02328 2.03423 2.06696 2.08279 2.12183 2.14003 2.17304 2.19093 2.19206 2.23001 2.23110 2.23143 2.25797 2.26106 2.31137 2.34229 2.37790 2.40409 2.43061 2.50856 2.53469 2.57917 2.63611 2.65974 2.66143 2.76008 2.76457 2.76518 2.77079 2.82234 2.92911 2.94128 3.10608 3.12275 3.13102 3.43043 3.43659 3.44815 3.60026 3.62346 3.73005 3.99812 4.00806 4.05274 4.18575 4.24492 4.34731 4.41471 4.53891 4.69688 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 -0.545111 -0.617206 0.278759 0.282675 0.282996 -0.617272 0.278738 0.282741 0.282947 0.674702 0.749933 0.674528 -0.412734 -0.425665 -0.425734 -0.412916 -0.389488 -0.389604 0.425699 0.053619 0.425612 0.053645 0.440921 0.048213 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2034 -1.4882 0.0132 1.5021 -80.7086 -79.1493 -66.0021 -0.1112 0.2972 -2.2203 -5.4219 -3.8626 9.2846 -0.1112 0.2972 -2.2203 -10.2507 54.5293 -7.1726 -3.5276 -14.8473 -6.5870 -2.6278 7.2044 2.4022 0.3385 -1244.9025 -1260.8334 -304.6664 -3.5001 9.3417 0.8370 -81.9746 8.3872 -69.8317 -413.4032 -248.1878 -247.6966 -27.7410 3.2170 -0.0228 0 -720.1565395 6.715E-9 1.664E-5 -4.0310745,-2.8717677,6.9028422,-0.082655,0.2209372,-1.6507558 C01 [X(C3H9B6O6)] -0.0001916 -0.328311 -0.053458 -0.000022692 -0.000018041 0.000020757 0.000019542 -0.000011402 -0.000001749 -0.000006178 -0.000005573 0.000007716 0.000005540 -0.000005080 -0.000002113 -0.000007280 0.000001789 0.000010009 -0.000013184 -0.000006353 -0.000010552 -0.000003695 -0.000001595 0.000006706 0.000006303 0.000007784 -0.000012510 -0.000007531 0.000008165 0.000013050 0.000044413 -0.000010442 0.000002861 0.000015946 -0.000018429 0.000029387 -0.000014725 0.000053403 -0.000017861 -0.000001101 -0.000007850 -0.000030034 -0.000009191 0.000018624 -0.000047152 -0.000006254 0.000015434 -0.000010213 -0.000003265 -0.000001283 -0.000010473 0.000001586 -0.000000083 -0.000009843 0.000010043 -0.000020241 -0.000004942 0.000010863 -0.000003248 0.000056744 -0.000003005 -0.000003364 -0.000013151 -0.000008889 0.000015306 0.000003574 0.000004454 -0.000008349 0.000001732 -0.000012835 -0.000000888 0.000029909 0.000001133 0.000001717 -0.000011854 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:.0424,-.0619,.0423;.0089,-.1454,-1.6459;.0152,.9144,-1.9167;-.8989,-.6015,-2.0396;.8887,-.6211,-2.0783;.0752,-.664,1.622;.0725,.26,2.2074;.981,-1.2228,1.8548;-.8066,-1.2471,1.886;-1.3036,.7064,.1919;.0433,-1.7096,-.2191;1.3878,.7157,.1392;2.498,-.0739,-.0087;1.2981,-2.2019,-.3196;-1.211,-2.2101,-.2753;-2.4129,-.0915,.0883;-1.1891,2.0419,.4025;1.2722,2.0508,.353;2.4869,-1.4476,-.2253;3.5103,-2.0229,-.3367;-2.4005,-1.4647,-.1316;-3.4234,-2.0472,-.2039;.0413,2.7059,.4823;.0408,3.871,.6675; Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw 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:.0425,-.0619,.0423;.0089,-.1454,-1.6459;.0152,.9144,-1.9167;-.8989,-.6015,-2.0396;.8887,-.6211,-2.0783;.0752,-.664,1.622;.0725,.26,2.2074;.981,-1.2228,1.8548;-.8066,-1.2471,1.886;-1.3036,.7064,.1919;.0433,-1.7096,-.2191;1.3878,.7157,.1392;2.498,-.0739,-.0087;1.2981,-2.2019,-.3196;-1.211,-2.2101,-.2753;-2.4129,-.0915,.0883;-1.1891,2.0419,.4025;1.2722,2.0508,.353;2.4869,-1.4476,-.2253;3.5103,-2.0229,-.3367;-2.4005,-1.4647,-.1316;-3.4234,-2.0472,-.2039;.0413,2.7059,.4823;.0408,3.871,.6675; ts1-c3 cation [4+5] mpw 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 R26 1 1 1 1 1 2 2 2 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 21 23 2 6 10 11 12 3 4 5 7 8 9 16 17 14 15 13 18 19 19 21 21 23 23 20 22 24 1.6907 1.6908 1.5571 1.6683 1.557 1.0938 1.0895 1.0897 1.0938 1.0895 1.0896 1.3703 1.3569 1.3516 1.3516 1.3703 1.357 1.3908 1.411 1.411 1.3908 1.4004 1.4004 1.1793 1.1793 1.1798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 A41 A42 A43 A44 A45 A46 2 2 2 2 6 6 6 10 10 11 1 1 1 3 3 4 1 1 1 7 7 8 1 1 16 1 1 14 1 1 13 12 11 11 10 10 12 13 13 14 15 15 16 17 17 18 1 1 1 1 1 1 1 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 6 10 11 12 10 11 12 11 12 12 3 4 5 4 5 5 7 8 9 8 9 9 16 17 17 14 15 15 13 18 18 19 19 21 21 23 23 14 20 20 16 22 22 18 24 24 156.3088 95.9171 78.155 95.966 95.8951 78.1539 95.9135 120.186 119.6432 120.1708 101.4936 113.4554 113.689 108.7225 108.6674 110.2774 101.4883 113.4761 113.6586 108.7196 108.6905 110.2741 113.9038 115.3163 130.7798 111.8279 111.8234 136.3486 113.9257 115.3102 130.7641 125.4175 125.6257 125.623 125.4262 123.342 123.3489 123.0321 119.3177 117.6502 123.0372 117.6481 119.3147 123.0394 118.4768 118.4838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 10 10 10 11 11 11 12 12 12 2 2 2 10 10 10 11 11 11 12 12 12 2 2 6 6 11 11 12 12 2 2 6 6 10 10 12 12 2 2 6 6 10 10 11 11 1 17 1 16 1 15 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 7 8 9 16 17 16 17 16 17 16 17 14 15 14 15 14 15 14 15 13 18 13 18 13 18 13 18 21 21 23 23 19 19 21 21 19 19 23 23 14 20 13 20 16 22 15 22 18 24 17 24 -179.2663 64.2923 -62.7861 61.1837 -55.2577 177.6639 -179.1621 64.3964 -62.6819 -59.5325 -175.9739 56.9478 -179.3256 64.2305 -62.8348 -59.7715 -176.2155 56.7192 -179.4297 64.1263 -62.939 60.9311 -55.5129 177.4218 79.7323 -100.3278 -79.6947 100.2452 0.0119 179.9518 -179.944 -0.0041 90.1603 -89.8787 -89.8825 90.0786 -179.8479 0.1132 0.1077 -179.9312 -79.7201 100.2365 79.7454 -100.298 179.9841 -0.0592 0.0282 179.9849 -0.0984 179.9734 0.0621 179.9895 -0.2056 179.8467 -0.1694 179.7783 -0.0852 179.9665 0.069 -179.9833 0.0021 -179.9585 0.1735 -179.8653 0.1036 -179.9103 0.0582 -179.9276 -0.0593 179.9628 -0.0155 179.9623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00014 0.00034 0.00386 0.00557 0.00652 0.00667 0.00862 0.00945 0.01251 0.01721 0.02034 0.02059 0.02337 0.02644 0.03788 0.04283 0.04395 0.04883 0.05873 0.05891 0.05940 0.06905 0.08276 0.08435 0.08733 0.09662 0.10703 0.10788 0.11522 0.12064 0.13006 0.13620 0.14072 0.15216 0.15365 0.15564 0.16295 0.16822 0.17622 0.18782 0.19546 0.22591 0.23382 0.23549 0.25503 0.26099 0.27837 0.27982 0.28053 0.31561 0.32485 0.34410 0.34921 0.34979 0.35172 0.36165 0.36404 0.36521 0.36619 0.36822 0.36988 0.37737 0.39614 0.46416 0.47971 0.50884 Angle between quadratic step and forces= 83.41 degrees. 1 2 3 0.00355492 0.00001792 0.00000000 0.00001740 0.00000019 0.00000019 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 R26 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 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.19489 3.19521 2.94253 3.15271 2.94224 2.06702 2.05895 2.05925 2.06697 2.05892 2.05910 2.58956 2.56408 2.55425 2.55419 2.58946 2.56430 2.62821 2.66647 2.66649 2.62823 2.64646 2.64629 2.22855 2.22855 2.22942 2.72810 1.67407 1.36406 1.67492 1.67369 1.36404 1.67401 2.09764 2.08817 2.09738 1.77140 1.98017 1.98425 1.89757 1.89660 1.92470 1.77130 1.98053 1.98372 1.89751 1.89701 1.92465 1.98800 2.01265 2.28254 1.95177 1.95169 2.37973 1.98838 2.01254 2.28226 2.18895 2.19258 2.19254 2.18910 2.15272 2.15284 2.14731 2.08249 2.05338 2.14741 2.05335 2.08243 2.14744 2.06781 2.06793 -3.12879 1.12211 -1.09582 1.06786 -0.96443 3.10082 -3.12697 1.12393 -1.09401 -1.03904 -3.07132 0.99393 -3.12982 1.12103 -1.09667 -1.04321 -3.07554 0.98994 -3.13164 1.11922 -1.09849 1.06345 -0.96888 3.09659 1.39159 -1.75105 -1.39093 1.74961 0.00021 3.14075 -3.14061 -0.00007 1.57359 -1.56868 -1.56875 1.57217 -3.13894 0.00198 0.00188 -3.14039 -1.39138 1.74946 1.39182 -1.75053 3.14132 -0.00103 0.00049 3.14133 -0.00172 3.14113 0.00108 3.14141 -0.00359 3.13892 -0.00296 3.13772 -0.00149 3.14101 0.00120 -3.14130 0.00004 -3.14087 0.00303 -3.13924 0.00181 -3.14003 0.00101 -3.14033 -0.00104 3.14094 -0.00027 3.14093 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00023 -0.00022 0.00010 0.00013 -0.00002 0.00008 -0.00015 0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00007 0.00001 0.00011 -0.00013 -0.00002 0.00006 0.00001 -0.00006 -0.00008 0.00008 -0.00000 0.00000 -0.00000 -0.00009 0.00027 -0.00010 -0.00060 0.00038 0.00001 0.00007 -0.00009 -0.00010 0.00019 -0.00009 0.00159 -0.00157 -0.00033 0.00040 -0.00001 0.00004 0.00088 -0.00082 -0.00022 0.00001 0.00009 0.00017 0.00002 -0.00019 -0.00013 -0.00002 0.00016 -0.00023 0.00014 0.00009 0.00010 0.00008 0.00005 -0.00007 0.00007 -0.00008 0.00000 0.00008 -0.00008 -0.00003 -0.00009 0.00013 -0.00004 0.00008 -0.00003 -0.00928 -0.00955 -0.00956 -0.01097 -0.01124 -0.01125 -0.01112 -0.01138 -0.01140 -0.01081 -0.01108 -0.01109 -0.00724 -0.00739 -0.00757 -0.00557 -0.00572 -0.00590 -0.00540 -0.00556 -0.00574 -0.00558 -0.00574 -0.00592 -0.00013 0.00050 -0.00040 0.00023 -0.00017 0.00045 -0.00068 -0.00006 -0.00197 -0.00166 -0.00122 -0.00090 -0.00168 -0.00137 -0.00117 -0.00086 0.00008 0.00062 -0.00032 0.00021 0.00014 0.00067 -0.00037 0.00017 0.00135 0.00060 -0.00059 0.00016 0.00249 0.00207 0.00196 0.00238 0.00080 0.00016 -0.00069 -0.00004 0.00037 -0.00025 -0.00236 -0.00175 -0.00103 -0.00092 -0.00097 -0.00108 0.00065 0.00032 0.00008 0.00041 0.00007 -0.00023 -0.00022 0.00010 0.00013 -0.00002 0.00008 -0.00015 0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00007 0.00001 0.00011 -0.00013 -0.00002 0.00006 0.00001 -0.00006 -0.00008 0.00008 -0.00000 0.00000 -0.00000 -0.00009 0.00027 -0.00009 -0.00060 0.00038 0.00001 0.00007 -0.00009 -0.00010 0.00019 -0.00009 0.00159 -0.00157 -0.00033 0.00040 -0.00000 0.00004 0.00088 -0.00082 -0.00022 0.00001 0.00009 0.00017 0.00002 -0.00019 -0.00014 -0.00002 0.00016 -0.00023 0.00014 0.00009 0.00010 0.00008 0.00005 -0.00007 0.00007 -0.00008 0.00000 0.00008 -0.00008 -0.00003 -0.00009 0.00013 -0.00004 0.00008 -0.00003 -0.00928 -0.00955 -0.00956 -0.01097 -0.01124 -0.01125 -0.01112 -0.01138 -0.01140 -0.01081 -0.01108 -0.01109 -0.00724 -0.00739 -0.00757 -0.00557 -0.00572 -0.00590 -0.00540 -0.00556 -0.00574 -0.00558 -0.00574 -0.00592 -0.00013 0.00050 -0.00040 0.00023 -0.00017 0.00045 -0.00068 -0.00006 -0.00197 -0.00166 -0.00122 -0.00090 -0.00168 -0.00137 -0.00117 -0.00086 0.00008 0.00062 -0.00032 0.00021 0.00014 0.00067 -0.00037 0.00017 0.00135 0.00060 -0.00059 0.00016 0.00249 0.00207 0.00196 0.00238 0.00080 0.00016 -0.00069 -0.00004 0.00037 -0.00025 -0.00236 -0.00175 -0.00103 -0.00092 -0.00097 -0.00108 0.00065 0.00032 0.00008 0.00041 3.19496 3.19498 2.94231 3.15281 2.94237 2.06700 2.05903 2.05910 2.06699 2.05896 2.05909 2.58954 2.56414 2.55418 2.55420 2.58957 2.56416 2.62820 2.66653 2.66650 2.62817 2.64638 2.64637 2.22855 2.22856 2.22942 2.72802 1.67434 1.36397 1.67433 1.67406 1.36405 1.67407 2.09755 2.08807 2.09757 1.77131 1.98176 1.98268 1.89724 1.89700 1.92470 1.77134 1.98141 1.98289 1.89729 1.89701 1.92474 1.98817 2.01267 2.28234 1.95163 1.95167 2.37989 1.98815 2.01268 2.28235 2.18905 2.19266 2.19258 2.18903 2.15279 2.15276 2.14732 2.08257 2.05330 2.14737 2.05326 2.08256 2.14740 2.06789 2.06790 -3.13807 1.11256 -1.10539 1.05689 -0.97567 3.08957 -3.13809 1.11255 -1.10540 -1.04985 -3.08240 0.98283 -3.13706 1.11364 -1.10425 -1.04878 -3.08126 0.98404 -3.13704 1.11366 -1.10423 1.05786 -0.97462 3.09068 1.39146 -1.75055 -1.39133 1.74984 0.00003 3.14120 -3.14129 -0.00013 1.57162 -1.57033 -1.56996 1.57127 -3.14062 0.00061 0.00071 -3.14125 -1.39130 1.75008 1.39150 -1.75032 3.14145 -0.00036 0.00013 3.14150 -0.00037 -3.14145 0.00049 3.14157 -0.00109 3.14099 -0.00100 3.14010 -0.00069 3.14117 0.00051 -3.14135 0.00041 -3.14112 0.00067 -3.14099 0.00078 -3.14095 0.00005 -3.14141 -0.00039 3.14126 -0.00019 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.019996 0.003555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.391684e-07 6-31G(d) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 1.690664 0.000000 2.189008 1.093818 0.000000 2.347737 1.089548 1.774439 0.000000 2.350788 1.089709 1.773957 1.788164 0.000000 1.690833 3.309485 3.875225 3.789466 3.788963 0.000000 2.189061 3.875113 4.176117 4.441044 4.450856 1.093793 0.000000 2.348139 3.789614 4.441280 4.368823 3.979985 1.089534 1.774374 0.000000 2.350501 3.788593 4.450649 3.979414 4.356843 1.089631 1.774130 1.788053 0.000000 1.557118 2.413657 2.495740 2.618022 3.423842 2.413370 2.481015 3.421553 2.633171 0.000000 1.668341 2.117489 3.125364 2.330176 2.314351 2.117572 3.125402 2.327553 2.316848 2.796494 0.000000 1.556965 2.414473 2.479996 3.422207 2.636977 2.413609 2.493073 2.620486 3.423437 2.692014 2.796149 0.000000 2.456072 2.980171 3.283529 3.992742 2.678202 2.979469 3.302302 2.663414 3.985787 3.886031 2.957255 1.370282 0.000000 2.507436 2.765941 3.729295 3.216571 2.399896 2.762351 3.734782 2.405665 3.194690 3.935592 1.351650 2.954821 2.462686 0.000000 2.507347 2.762182 3.736305 2.407811 3.191321 2.764855 3.729932 3.212007 2.400430 2.955145 1.351619 3.935243 4.288463 2.509497 0.000000 2.455944 2.979141 3.305656 2.660862 3.984397 2.978317 3.285010 3.989871 2.673475 1.370337 2.957305 3.885837 4.911838 4.288536 2.462764 0.000000 2.464258 3.227307 2.846139 3.610526 4.190923 3.226089 2.832823 4.180613 3.628396 1.356850 3.997420 2.910156 4.270875 4.971692 4.305756 2.479464 0.000000 2.464139 3.227157 2.832476 4.180034 3.632790 3.226934 2.843432 3.613402 4.189008 2.909997 3.997221 1.356967 2.479363 4.305562 4.971485 4.270721 2.461854 0.000000 2.822629 3.139218 3.814359 3.933355 2.582834 3.137373 3.829262 2.577811 3.917264 4.379742 2.457610 2.453748 1.390791 1.411035 3.776006 5.093655 5.107291 3.748139 0.000000 4.001922 4.183216 4.831144 4.935726 3.445428 4.181337 4.847955 3.440981 4.917125 5.559030 3.483131 3.497353 2.220644 2.219509 4.725416 6.244623 6.257335 4.698883 1.179298 0.000000 2.822432 3.136695 3.831749 2.576887 3.914124 3.137677 3.815896 3.929213 2.580390 2.453901 2.457565 4.379393 5.093557 3.775997 1.411048 1.390799 3.748239 5.107048 4.888296 5.940625 0.000000 4.001726 4.180480 4.850578 3.439843 4.913369 4.181710 4.833038 4.931149 3.443120 3.497450 3.483079 5.558683 6.244524 4.725402 2.219498 2.220618 4.698958 6.257098 5.940618 6.934982 1.179300 0.000000 2.802526 3.558117 2.994265 4.264171 4.282994 3.557533 2.993228 4.266335 4.279702 2.427164 4.470867 2.427265 3.742081 5.129207 5.129239 3.742152 1.400448 1.400357 4.871683 5.921677 4.871691 5.921697 0.000000 3.982287 4.635133 3.926918 5.311806 5.332723 4.634492 3.925815 5.314230 5.329035 3.471093 5.650628 3.471239 4.696474 6.279753 6.279796 4.696559 2.220052 2.220051 5.921865 6.912617 5.921895 6.912667 1.179760 0.000000 0.8696434 0.8544857 0.5096371 1 -720.156539527 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=477931559. 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= 4.79D+01 2.42D+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= 5.39D+00 5.02D-01. 72 vectors produced by pass 2 Test12= 1.32D-14 1.33D-09 XBig12= 4.77D-02 3.62D-02. 72 vectors produced by pass 3 Test12= 1.32D-14 1.33D-09 XBig12= 4.88D-04 4.07D-03. 72 vectors produced by pass 4 Test12= 1.32D-14 1.33D-09 XBig12= 3.42D-06 2.09D-04. 72 vectors produced by pass 5 Test12= 1.32D-14 1.33D-09 XBig12= 1.09D-08 1.24D-05. 64 vectors produced by pass 6 Test12= 1.32D-14 1.33D-09 XBig12= 3.22D-11 8.41D-07. 5 vectors produced by pass 7 Test12= 1.32D-14 1.33D-09 XBig12= 9.10D-14 4.07D-08. 3 vectors produced by pass 8 Test12= 1.32D-14 1.33D-09 XBig12= 3.10D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 504 with 75 vectors. Isotropic polarizability for W= 0.000000 96.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4797S 2025-12-22T15:14:15.000 -19.83984 -10.80719 -10.80718 -10.74733 -7.34717 -7.29987 -7.29982 -7.29135 -7.29133 -7.28241 -1.37025 -1.35567 -1.35109 -1.32366 -1.32245 -1.30759 -1.11945 -1.04427 -0.91068 -0.88128 -0.86586 -0.86455 -0.81069 -0.80067 -0.79584 -0.79390 -0.77657 -0.75259 -0.74160 -0.71397 -0.69383 -0.68218 -0.68095 -0.65639 -0.65012 -0.64519 -0.63974 -0.63450 -0.62445 -0.62179 -0.60679 -0.59823 -0.59383 -0.58972 -0.58721 -0.53372 -0.53287 -0.19497 -0.16548 -0.15141 -0.14806 -0.07800 -0.06790 -0.06282 -0.05151 -0.04285 -0.00722 0.00296 0.00399 0.04564 0.05244 0.07133 0.07477 0.08675 0.09102 0.09913 0.10060 0.11112 0.12254 0.13107 0.14648 0.15384 0.15538 0.19023 0.19705 0.20685 0.25872 0.25921 0.29561 0.30089 0.30865 0.31067 0.31326 0.32890 0.34423 0.34469 0.34638 0.35145 0.35254 0.35756 0.39221 0.42924 0.43185 0.43618 0.45144 0.46303 0.49663 0.51512 0.52288 0.52416 0.56207 0.57489 0.60390 0.62132 0.66018 0.67157 0.69735 0.72350 0.72904 0.75782 0.76200 0.76362 0.79401 0.80403 0.81240 0.83147 0.83850 0.85195 0.87109 0.88454 0.89333 0.90317 0.91502 0.93739 0.94042 0.96827 0.97721 0.99907 1.02106 1.04174 1.07488 1.07707 1.08016 1.08992 1.09466 1.09828 1.11487 1.13107 1.13607 1.16314 1.17313 1.18424 1.18438 1.21334 1.22370 1.23223 1.25471 1.26852 1.27100 1.30596 1.31557 1.34571 1.35697 1.36680 1.39083 1.41548 1.41964 1.42808 1.48233 1.49449 1.50712 1.53033 1.57239 1.57568 1.58144 1.61070 1.62840 1.64358 1.64801 1.69571 1.71938 1.72044 1.75008 1.75139 1.76834 1.77305 1.78586 1.78716 1.81846 1.82610 1.82875 1.87638 1.89259 1.94706 1.96822 1.98925 1.99818 2.00953 2.02328 2.03423 2.06696 2.08279 2.12183 2.14003 2.17304 2.19093 2.19206 2.23001 2.23110 2.23143 2.25797 2.26106 2.31137 2.34229 2.37790 2.40409 2.43061 2.50856 2.53469 2.57917 2.63611 2.65974 2.66143 2.76008 2.76457 2.76518 2.77079 2.82234 2.92911 2.94128 3.10608 3.12275 3.13102 3.43043 3.43659 3.44815 3.60026 3.62346 3.73005 3.99812 4.00806 4.05274 4.18574 4.24492 4.34731 4.41471 4.53891 4.69688 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 -0.545111 -0.617207 0.278759 0.282675 0.282996 -0.617272 0.278738 0.282741 0.282947 0.674703 0.749932 0.674529 -0.412733 -0.425664 -0.425734 -0.412916 -0.389488 -0.389605 0.425698 0.053619 0.425612 0.053645 0.440922 0.048213 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 -0.545111 0.227223 0.227155 0.674703 0.749932 0.674529 -0.412733 -0.425664 -0.425734 -0.412916 -0.389488 -0.389605 0.479318 0.479257 0.489135 1.00000 103.287 0.069 105.570 -0.446 4.011 80.974 119.510 0.036 124.953 -0.263 2.968 106.719 -4.2118 -0.0010 -0.0007 -0.0006 4.2715 13.3559 56.9975 79.2880 126.6758 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.9543 79.2788 126.6732 167.0101 176.6284 215.6732 229.6553 232.2686 240.5783 268.4737 275.8287 334.7571 360.5996 376.3403 382.6460 416.3269 437.5995 451.0793 461.6816 555.8888 562.7481 654.8527 662.7159 664.2620 680.1746 680.4973 829.6994 897.0727 903.3960 912.5356 913.6147 918.1282 951.3439 1011.8787 1031.2670 1063.4525 1078.7839 1081.1428 1094.5836 1096.8494 1097.7874 1142.0940 1184.1314 1184.7281 1264.0269 1289.4665 1325.3071 1341.2539 1412.1754 1426.6886 1461.2763 1497.7494 1498.7660 1505.9927 1508.4396 1530.1673 1561.2323 2832.2645 2837.5561 2839.4864 3106.4474 3107.7599 3197.7822 3201.0869 3237.0707 3241.1669 1.2169 1.2135 4.6375 5.3686 4.9882 3.9204 2.2721 2.4397 4.9120 2.6305 2.7907 3.5753 4.5057 11.3967 10.4157 10.8763 7.9355 7.4001 6.5484 8.8973 9.4577 8.5968 9.4449 9.0705 9.5542 9.5454 6.9783 4.7154 3.2770 1.7573 1.7573 1.8173 5.8785 1.2514 1.8827 1.9828 2.8548 1.1705 1.1977 1.6905 6.7711 2.4161 1.9416 2.3082 10.2823 4.5082 7.0584 5.5501 6.3535 1.1139 1.1674 1.4993 1.3286 1.0511 1.0469 2.8343 3.8243 1.0999 1.0999 1.1004 1.0357 1.0359 1.0984 1.1005 1.1072 1.1091 0.0023 0.0045 0.0438 0.0882 0.0917 0.1074 0.0706 0.0775 0.1675 0.1117 0.1251 0.2361 0.3452 0.9510 0.8985 1.1107 0.8953 0.8871 0.8224 1.6199 1.7647 2.1721 2.4440 2.3581 2.6043 2.6043 2.8304 2.2357 1.5757 0.8622 0.8642 0.9026 3.1347 0.7549 1.1797 1.3212 1.9575 0.8061 0.8455 1.1983 4.8078 1.8568 1.6040 1.9088 9.6795 4.4165 7.3045 5.8827 7.4651 1.3358 1.4687 1.9817 1.7583 1.4045 1.4034 3.9099 5.4921 5.1983 5.2180 5.2273 5.8883 5.8948 6.6177 6.6439 6.8359 6.8644 0.0652 0.6588 2.4829 0.0144 8.1642 3.8171 0.9488 2.6842 0.0045 0.0017 0.0067 0.0000 1.1141 6.3959 7.4149 0.0240 0.0983 0.4394 2.4109 76.7959 2.8125 23.6352 23.3348 18.6460 6.4901 0.0015 141.0202 14.6157 0.2551 0.0563 6.2945 203.9506 48.4624 1.1683 75.1616 172.1933 175.6995 0.9473 2.6957 42.4113 27.9717 8.5898 133.0584 20.2461 87.1270 680.4447 0.9831 489.3634 8.5773 1.7740 7.5143 733.3349 573.7984 2.7385 1.2546 641.9510 690.5521 108.7512 108.2203 45.1022 0.8790 1.1673 2.9571 0.6431 1.0481 0.0148 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.28 0.01 0.01 0.12 -0.22 -0.03 0.12 0.23 0.02 -0.04 0.00 0.00 0.47 0.01 -0.01 -0.29 -0.43 -0.06 -0.30 0.43 0.08 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.03 0.01 0.01 -0.07 0.01 -0.01 0.06 0.00 0.00 -0.03 -0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.00 0.00 0.41 -0.01 -0.01 -0.33 0.42 0.09 -0.34 -0.42 -0.07 -0.07 -0.00 0.00 0.18 0.00 -0.00 -0.20 -0.22 -0.01 -0.21 0.22 0.02 0.00 0.01 0.01 0.03 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.03 -0.00 0.02 0.03 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 0.03 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.16 -0.00 -0.16 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