Gaussian 16 GINC-C6-90 ROOT Transition State ES64L-G16RevA.03 31-Jul-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 36 36 190 (5D, 7F) def2SVP 54 54 C1[X(C9H10O)] C1[X(C9H10O)] RB3LYP def2SVP FOpt # b3lyp/Def2SVP opt freq=noraman EmpiricalDispersion=GD3BJ 124.09570000000001 0 1 AuxInfo=1/0/N:15,13,14,11,12,1,3,10,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:20CCCHHHHOHC3C3C3C3C3C3HHHHH/rB:s1;s1s2;s1;s1;s3;s3;s2;s8;s2;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; g16 Output=cyclopropanol.log nprocshared=12 mem=16GB # b3lyp/Def2SVP opt freq=noraman EmpiricalDispersion=GD3BJ 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Transition State Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 3 3 8 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 3 8 10 6 7 9 11 12 13 16 14 17 15 18 15 19 20 1.5065 1.507 1.0928 1.093 1.5142 1.4 1.5015 1.0928 1.093 0.9677 1.4054 1.4031 1.3953 1.0922 1.3973 1.0905 1.3984 1.0929 1.3961 1.093 1.0925 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 2 2 3 3 4 1 1 3 3 8 1 1 2 2 6 2 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 4 5 5 8 10 8 10 10 6 7 6 7 7 9 11 12 12 13 16 16 14 17 17 15 18 18 15 19 19 14 20 20 115.6708 117.461 117.7251 118.8968 115.5024 113.5218 119.7651 116.1501 120.9337 115.2508 119.3371 117.1821 119.0904 115.4728 114.9339 107.4866 122.2411 119.4414 118.311 120.8218 120.2454 118.9327 120.8591 118.7937 120.3424 120.3789 119.5645 120.0564 120.3556 119.5635 120.0801 119.2717 120.3011 120.427 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 4 4 5 5 4 4 5 5 8 8 10 10 1 3 10 1 1 3 3 8 8 2 2 12 12 2 2 11 11 10 10 16 16 10 10 17 17 11 11 18 18 12 12 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 10 8 10 6 7 6 7 6 7 6 7 9 9 9 11 12 11 12 11 12 13 16 13 16 14 17 14 17 15 18 15 18 15 19 15 19 14 20 14 20 13 20 13 20 1.0356 -140.6732 143.0484 1.3395 146.1432 -0.1875 -1.599 -147.9297 -147.7942 -4.7188 0.229 143.3045 146.4138 79.7721 -70.0797 -47.6837 131.3743 22.9412 -158.0008 171.2333 -9.7088 179.3019 -0.6127 0.2337 -179.6809 -179.562 -0.3538 -0.467 178.7412 0.1523 179.9819 -179.9321 -0.1024 0.3168 179.9864 -178.8791 0.7905 -0.3087 179.8106 179.8625 -0.0182 0.0765 179.9571 -179.5914 0.2892 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 200 A 190 A 320 200 496.5122345383 20 1.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00746 0.01510 0.01692 0.02044 0.02080 0.02087 0.02089 0.02113 0.02123 0.02129 0.02133 0.02136 0.02715 0.02998 0.03079 0.03701 0.04020 0.10541 0.10731 0.13405 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.18193 0.20246 0.22000 0.22000 0.23471 0.24996 0.25358 0.27738 0.31454 0.32223 0.34469 0.34470 0.34471 0.34481 0.34487 0.34495 0.34526 0.34561 0.34751 0.41529 0.41619 0.45187 0.45552 0.45628 0.46106 0.46293 0.53846 Linear search 1 2 0.00008890 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.84682 2.84780 2.06503 2.06544 2.86139 2.64553 2.83738 2.06517 2.06543 1.82872 2.65591 2.65147 2.63668 2.06394 2.64057 2.06081 2.64253 2.06525 2.63822 2.06546 2.06452 2.01884 2.05008 2.05469 2.07514 2.01590 1.98133 2.09029 2.02720 2.11069 2.01151 2.08283 2.04521 2.07852 2.01538 2.00597 1.87599 2.13351 2.08465 2.06492 2.10874 2.09868 2.07577 2.10939 2.07334 2.10037 2.10101 2.08679 2.09538 2.10060 2.08678 2.09579 2.08168 2.09965 2.10185 0.01808 -2.45521 2.49667 0.02338 2.55068 -0.00327 -0.02791 -2.58186 -2.57950 -0.08236 0.00400 2.50114 2.55540 1.39229 -1.22312 -0.83224 2.29291 0.40040 -2.75764 2.98858 -0.16945 3.12941 -0.01069 0.00408 -3.13602 -3.13395 -0.00618 -0.00815 3.11962 0.00266 3.14128 -3.14041 -0.00179 0.00553 3.14136 -3.12203 0.01380 -0.00539 3.13829 3.13919 -0.00032 0.00134 3.14084 -3.13446 0.00505 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00000 -0.00001 -0.00005 0.00007 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00006 0.00001 -0.00006 0.00004 -0.00006 0.00009 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00003 -0.00002 -0.00005 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00008 0.00003 0.00009 0.00003 0.00009 -0.00008 -0.00005 0.00001 0.00004 -0.00034 -0.00031 -0.00040 0.00002 -0.00002 0.00002 -0.00002 0.00009 0.00005 -0.00005 -0.00008 -0.00001 -0.00004 0.00006 0.00008 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00000 -0.00001 -0.00005 0.00007 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00006 0.00001 -0.00006 0.00004 -0.00006 0.00009 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00003 -0.00002 -0.00005 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00008 0.00003 0.00009 0.00003 0.00009 -0.00008 -0.00005 0.00001 0.00004 -0.00034 -0.00031 -0.00040 0.00002 -0.00002 0.00002 -0.00002 0.00009 0.00005 -0.00005 -0.00008 -0.00001 -0.00004 0.00006 0.00008 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 2.84683 2.84775 2.06503 2.06543 2.86134 2.64560 2.83737 2.06517 2.06542 1.82872 2.65592 2.65148 2.63669 2.06393 2.64057 2.06080 2.64252 2.06525 2.63822 2.06546 2.06452 2.01884 2.05008 2.05466 2.07513 2.01593 1.98129 2.09028 2.02717 2.11075 2.01152 2.08277 2.04525 2.07846 2.01547 2.00597 1.87597 2.13348 2.08466 2.06493 2.10873 2.09865 2.07579 2.10937 2.07329 2.10044 2.10100 2.08681 2.09537 2.10061 2.08680 2.09577 2.08170 2.09965 2.10183 0.01805 -2.45518 2.49670 0.02346 2.55071 -0.00319 -0.02788 -2.58177 -2.57957 -0.08240 0.00400 2.50117 2.55506 1.39198 -1.22352 -0.83222 2.29290 0.40042 -2.75765 2.98867 -0.16940 3.12936 -0.01077 0.00407 -3.13606 -3.13389 -0.00610 -0.00813 3.11967 0.00264 3.14126 -3.14039 -0.00177 0.00552 3.14134 -3.12206 0.01376 -0.00536 3.13831 3.13922 -0.00029 0.00132 3.14083 -3.13447 0.00504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.000644 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.785076e-09 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 1 1 1 1 2 2 2 3 3 8 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 3 8 10 6 7 9 11 12 13 16 14 17 15 18 15 19 20 1.5065 1.507 1.0928 1.093 1.5142 1.4 1.5015 1.0928 1.093 0.9677 1.4054 1.4031 1.3953 1.0922 1.3973 1.0905 1.3984 1.0929 1.3961 1.093 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 1 1 2 2 6 2 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 4 5 5 8 10 8 10 10 6 7 6 7 7 9 11 12 12 13 16 16 14 17 17 15 18 18 15 19 19 14 20 20 115.6708 117.461 117.7251 118.8968 115.5024 113.5218 119.7651 116.1501 120.9337 115.2508 119.3371 117.1821 119.0904 115.4728 114.9339 107.4866 122.2411 119.4414 118.311 120.8218 120.2454 118.9327 120.8591 118.7937 120.3424 120.3789 119.5645 120.0564 120.3556 119.5635 120.0801 119.2717 120.3011 120.427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 4 4 5 5 8 8 10 10 1 3 10 1 1 3 3 8 8 2 2 12 12 2 2 11 11 10 10 16 16 10 10 17 17 11 11 18 18 12 12 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 10 8 10 6 7 6 7 6 7 6 7 9 9 9 11 12 11 12 11 12 13 16 13 16 14 17 14 17 15 18 15 18 15 19 15 19 14 20 14 20 13 20 13 1.0356 -140.6732 143.0484 1.3395 146.1432 -0.1875 -1.599 -147.9297 -147.7942 -4.7188 0.229 143.3045 146.4138 79.7721 -70.0797 -47.6837 131.3743 22.9412 -158.0008 171.2333 -9.7088 179.3019 -0.6127 0.2337 -179.6809 -179.562 -0.3538 -0.467 178.7412 0.1523 179.9819 -179.9321 -0.1024 0.3168 179.9864 -178.8791 0.7905 -0.3087 179.8106 179.8625 -0.0182 0.0765 179.9571 -179.5914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:15,13,14,11,12,1,3,10,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:20CCCHHHHOHC3C3C3C3C3C3HHHHH/rB:s1;s1s2;s1;s1;s3;s3;s2;s8;s2;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.506472 0.000000 1.506991 1.514182 0.000000 1.092767 2.211309 2.235494 0.000000 1.092983 2.232189 2.248893 1.848574 0.000000 2.253688 2.257452 1.092839 3.143324 2.570733 0.000000 2.229459 2.216054 1.092978 2.514680 3.140251 1.842821 0.000000 2.431610 1.399956 2.474087 2.556174 3.343481 3.407490 2.616822 0.000000 3.183897 1.926271 2.795412 3.410764 4.094384 3.591378 2.778536 0.967717 0.000000 2.601873 1.501478 2.623844 3.475905 2.776133 2.836942 3.502324 2.451053 2.697531 0.000000 3.166224 2.545834 3.071634 4.210257 2.926549 2.776821 4.092767 3.755689 3.968934 1.405445 0.000000 3.735423 2.508815 3.865335 4.405692 3.949757 4.182445 4.587399 2.796626 2.875740 1.403096 2.411307 0.000000 4.504269 3.824392 4.455135 5.517867 4.147626 4.083118 5.452608 4.882116 5.004372 2.435477 1.395271 2.786020 0.000000 4.923730 3.801671 5.036479 5.671432 4.926340 5.143920 5.833958 4.191139 4.191216 2.435669 2.786643 1.397329 2.411142 0.000000 5.244151 4.323698 5.282919 6.147142 5.015355 5.111928 6.203266 5.065026 5.102029 2.822558 2.423969 2.423492 1.398368 1.396088 0.000000 2.967928 2.775888 2.747088 4.057820 2.593761 2.163266 3.791343 4.140932 4.409312 2.171301 1.092192 3.408342 2.148055 3.878675 3.405376 0.000000 3.952883 2.689511 4.150336 4.383973 4.370509 4.693977 4.675781 2.400612 2.439714 2.152191 3.397402 1.090532 3.876423 2.163647 3.412723 4.308326 0.000000 5.190499 4.699560 5.093334 6.239588 4.690451 4.529902 6.107073 5.857617 5.985522 3.420809 2.155441 3.878874 1.092884 3.404423 2.163490 2.462893 4.969247 0.000000 5.830665 4.665732 5.983837 6.479337 5.883529 6.166534 6.707629 4.805434 4.738677 3.420609 3.879600 2.157369 3.405042 1.092995 2.161784 4.971657 2.487552 4.312351 0.000000 6.309058 5.416171 6.349764 7.212389 6.015516 6.115560 7.273107 6.126887 6.129158 3.915054 3.414589 3.415390 2.165776 2.165059 1.092497 4.304887 4.317928 2.496958 2.497200 0.000000 C9H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:15,13,14,11,12,1,3,10,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:20CCCHHHHOHC3C3C3C3C3C3HHHHH/rB:s1;s1s2;s1;s1;s3;s3;s2;s8;s2;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 2.9620463 0.9729966 0.7826591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:15,13,14,11,12,1,3,10,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:20CCCHHHHOHC3C3C3C3C3C3HHHHH/rB:s1;s1s2;s1;s1;s3;s3;s2;s8;s2;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.506472 0.000000 1.506991 1.514182 0.000000 1.092767 2.211309 2.235494 0.000000 1.092983 2.232189 2.248893 1.848574 0.000000 2.253688 2.257452 1.092839 3.143324 2.570733 0.000000 2.229459 2.216054 1.092978 2.514680 3.140251 1.842821 0.000000 2.431610 1.399956 2.474087 2.556174 3.343481 3.407490 2.616822 0.000000 3.183897 1.926271 2.795412 3.410764 4.094384 3.591378 2.778536 0.967717 0.000000 2.601873 1.501478 2.623844 3.475905 2.776133 2.836942 3.502324 2.451053 2.697531 0.000000 3.166224 2.545834 3.071634 4.210257 2.926549 2.776821 4.092767 3.755689 3.968934 1.405445 0.000000 3.735423 2.508815 3.865335 4.405692 3.949757 4.182445 4.587399 2.796626 2.875740 1.403096 2.411307 0.000000 4.504269 3.824392 4.455135 5.517867 4.147626 4.083118 5.452608 4.882116 5.004372 2.435477 1.395271 2.786020 0.000000 4.923730 3.801671 5.036479 5.671432 4.926340 5.143920 5.833958 4.191139 4.191216 2.435669 2.786643 1.397329 2.411142 0.000000 5.244151 4.323698 5.282919 6.147142 5.015355 5.111928 6.203266 5.065026 5.102029 2.822558 2.423969 2.423492 1.398368 1.396088 0.000000 2.967928 2.775888 2.747088 4.057820 2.593761 2.163266 3.791343 4.140932 4.409312 2.171301 1.092192 3.408342 2.148055 3.878675 3.405376 0.000000 3.952883 2.689511 4.150336 4.383973 4.370509 4.693977 4.675781 2.400612 2.439714 2.152191 3.397402 1.090532 3.876423 2.163647 3.412723 4.308326 0.000000 5.190499 4.699560 5.093334 6.239588 4.690451 4.529902 6.107073 5.857617 5.985522 3.420809 2.155441 3.878874 1.092884 3.404423 2.163490 2.462893 4.969247 0.000000 5.830665 4.665732 5.983837 6.479337 5.883529 6.166534 6.707629 4.805434 4.738677 3.420609 3.879600 2.157369 3.405042 1.092995 2.161784 4.971657 2.487552 4.312351 0.000000 6.309058 5.416171 6.349764 7.212389 6.015516 6.115560 7.273107 6.126887 6.129158 3.915054 3.414589 3.415390 2.165776 2.165059 1.092497 4.304887 4.317928 2.496958 2.497200 0.000000 C9H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:15,13,14,11,12,1,3,10,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:20CCCHHHHOHC3C3C3C3C3C3HHHHH/rB:s1;s1s2;s1;s1;s3;s3;s2;s8;s2;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 2.9620463 0.9729966 0.7826591 13 -423.896130327 PT231.400S 2021-07-31T16:53:55.000 -19.14070 -10.24868 -10.19680 -10.19362 -10.19314 -10.19130 -10.19024 -10.18984 -10.18814 -10.18574 -1.02623 -0.85784 -0.83655 -0.74343 -0.73639 -0.62616 -0.60558 -0.59723 -0.57090 -0.53698 -0.50282 -0.47387 -0.45727 -0.44811 -0.42931 -0.42062 -0.40096 -0.38002 -0.36152 -0.35595 -0.34539 -0.33783 -0.30279 -0.27710 -0.25547 -0.23550 -0.01212 -0.00730 0.05503 0.06961 0.08048 0.08448 0.10700 0.11387 0.12747 0.13237 0.15881 0.16824 0.17438 0.18520 0.20793 0.23443 0.26307 0.26838 0.29120 0.30934 0.32334 0.34444 0.35987 0.39268 0.41111 0.41779 0.43747 0.45338 0.46306 0.47406 0.48779 0.49611 0.49971 0.52873 0.53658 0.54817 0.55094 0.56687 0.58456 0.59621 0.60139 0.61285 0.63839 0.64327 0.65234 0.65914 0.66387 0.66871 0.68500 0.69100 0.69597 0.70444 0.73073 0.73333 0.74075 0.74739 0.77468 0.79929 0.81542 0.82398 0.85231 0.87083 0.89457 0.94359 1.00263 1.05068 1.06741 1.15962 1.19923 1.21586 1.24599 1.25947 1.26587 1.27234 1.28914 1.30508 1.31137 1.31980 1.36543 1.43195 1.47775 1.51052 1.52156 1.58635 1.60254 1.61687 1.65784 1.66739 1.67348 1.69181 1.70606 1.72746 1.73759 1.75285 1.76062 1.76427 1.77661 1.79028 1.80545 1.81934 1.84781 1.85254 1.89694 1.91819 1.92648 1.95308 1.97487 1.98350 1.98945 2.05498 2.07620 2.09626 2.10801 2.12614 2.14318 2.15691 2.16368 2.17781 2.21468 2.25146 2.28928 2.29958 2.30538 2.31061 2.34531 2.35006 2.37880 2.46424 2.51123 2.54456 2.56270 2.61815 2.63020 2.63357 2.64348 2.72120 2.72677 2.73857 2.76269 2.79800 2.86920 2.88320 2.93876 2.95664 2.98726 3.02219 3.06588 3.11086 3.14142 3.18612 3.22875 3.42070 3.62778 3.75942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C H H H H O H C C C C C C H H H H H -0.005896 0.036036 -0.034723 0.037636 0.033268 0.027389 0.025889 -0.265838 0.169082 0.124940 -0.053709 -0.047350 0.021523 0.027782 0.019680 -0.028885 -0.029158 -0.020245 -0.018785 -0.018636 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1606 -0.5250 -1.0959 1.2258 -57.1991 -56.1931 -60.2876 -1.0729 -2.1890 -2.3326 0.6942 1.7002 -2.3944 -1.0729 -2.1890 -2.3326 -4.0099 7.0820 -2.3541 -4.3531 0.9606 -3.2732 13.8711 5.2548 -6.0561 -5.1848 -1351.1174 -443.5026 -133.4809 14.9074 -9.5420 15.6331 -9.4377 -4.3042 -8.1936 -313.8633 -260.2041 -97.2037 -4.6364 -11.4639 9.4592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -423.8961303 6.767E-9 1.146E-5 0.518134,1.2455894,-1.7637234,-0.8055013,-1.621707,-1.7507001 C01 [X(C9H10O1)] -0.0629236 -0.2087786 -0.4301393 -0.000001553 -0.000009675 -0.000004755 -0.000024594 -0.000054396 -0.000009373 0.000013950 0.000036234 0.000015300 0.000001101 0.000001564 -0.000004420 0.000000969 0.000001962 -0.000005198 -0.000005102 0.000000881 0.000004917 -0.000001612 -0.000008939 -0.000002787 0.000007183 0.000033727 0.000002206 0.000008103 -0.000006138 -0.000001380 0.000005638 0.000009107 0.000003636 0.000003037 -0.000010369 0.000001906 -0.000012281 0.000014268 0.000003137 -0.000006362 0.000001262 0.000000381 0.000003736 -0.000004324 -0.000000379 0.000005280 -0.000003512 -0.000000604 0.000001207 0.000005690 -0.000001443 0.000005577 -0.000007312 -0.000002629 -0.000001005 0.000001263 -0.000000469 -0.000003456 -0.000002040 0.000000656 0.000000184 0.000000746 0.000001299 124.09570000000001 AuxInfo=1/0/N:15,13,14,11,12,1,3,10,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:20CCCHHHHOHC3C3C3C3C3C3HHHHH/rB:s1;s1s2;s1;s1;s3;s3;s2;s8;s2;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C6-90 ROOT Transition State ES64L-G16RevA.03 54 C1[X(C9H10O)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:15,13,14,11,12,1,3,10,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:20CCCHHHHOHC3C3C3C3C3C3HHHHH/rB:s1;s1s2;s1;s1;s3;s3;s2;s8;s2;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; Transition State 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 R20 R21 1 1 1 1 2 2 2 3 3 8 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 3 8 10 6 7 9 11 12 13 16 14 17 15 18 15 19 20 1.5065 1.507 1.0928 1.093 1.5142 1.4 1.5015 1.0928 1.093 0.9677 1.4054 1.4031 1.3953 1.0922 1.3973 1.0905 1.3984 1.0929 1.3961 1.093 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 1 1 2 2 6 2 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 4 5 5 8 10 8 10 10 6 7 6 7 7 9 11 12 12 13 16 16 14 17 17 15 18 18 15 19 19 14 20 20 115.6708 117.461 117.7251 118.8968 115.5024 113.5218 119.7651 116.1501 120.9337 115.2508 119.3371 117.1821 119.0904 115.4728 114.9339 107.4866 122.2411 119.4414 118.311 120.8218 120.2454 118.9327 120.8591 118.7937 120.3424 120.3789 119.5645 120.0564 120.3556 119.5635 120.0801 119.2717 120.3011 120.427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 5 4 4 5 5 8 8 10 10 1 3 10 1 1 3 3 8 8 2 2 12 12 2 2 11 11 10 10 16 16 10 10 17 17 11 11 18 18 12 12 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 10 8 10 6 7 6 7 6 7 6 7 9 9 9 11 12 11 12 11 12 13 16 13 16 14 17 14 17 15 18 15 18 15 19 15 19 14 20 14 20 13 20 13 20 1.0356 -140.6732 143.0484 1.3395 146.1432 -0.1875 -1.599 -147.9297 -147.7942 -4.7188 0.229 143.3045 146.4138 79.7721 -70.0797 -47.6837 131.3743 22.9412 -158.0008 171.2333 -9.7088 179.3019 -0.6127 0.2337 -179.6809 -179.562 -0.3538 -0.467 178.7412 0.1523 179.9819 -179.9321 -0.1024 0.3168 179.9864 -178.8791 0.7905 -0.3087 179.8106 179.8625 -0.0182 0.0765 179.9571 -179.5914 0.2892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00201 0.00573 0.01640 0.01730 0.01811 0.01831 0.01891 0.02206 0.02427 0.02514 0.02696 0.02892 0.03006 0.03056 0.03186 0.03393 0.03581 0.05651 0.05861 0.08872 0.10758 0.11019 0.11378 0.11805 0.12162 0.12571 0.16185 0.17001 0.18817 0.19155 0.19344 0.19702 0.22642 0.24500 0.26226 0.27249 0.31509 0.32686 0.35539 0.35613 0.35699 0.35712 0.35752 0.35790 0.35966 0.36371 0.36856 0.40254 0.42188 0.43494 0.47651 0.47781 0.51590 0.51803 Angle between quadratic step and forces= 70.83 degrees. 1 2 0.00032527 0.00000015 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.84682 2.84780 2.06503 2.06544 2.86139 2.64553 2.83738 2.06517 2.06543 1.82872 2.65591 2.65147 2.63668 2.06394 2.64057 2.06081 2.64253 2.06525 2.63822 2.06546 2.06452 2.01884 2.05008 2.05469 2.07514 2.01590 1.98133 2.09029 2.02720 2.11069 2.01151 2.08283 2.04521 2.07852 2.01538 2.00597 1.87599 2.13351 2.08465 2.06492 2.10874 2.09868 2.07577 2.10939 2.07334 2.10037 2.10101 2.08679 2.09538 2.10060 2.08678 2.09579 2.08168 2.09965 2.10185 0.01808 -2.45521 2.49667 0.02338 2.55068 -0.00327 -0.02791 -2.58186 -2.57950 -0.08236 0.00400 2.50114 2.55540 1.39229 -1.22312 -0.83224 2.29291 0.40040 -2.75764 2.98858 -0.16945 3.12941 -0.01069 0.00408 -3.13602 -3.13395 -0.00618 -0.00815 3.11962 0.00266 3.14128 -3.14041 -0.00179 0.00553 3.14136 -3.12203 0.01380 -0.00539 3.13829 3.13919 -0.00032 0.00134 3.14084 -3.13446 0.00505 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00001 -0.00001 -0.00008 0.00012 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00004 -0.00005 0.00007 -0.00000 -0.00014 0.00014 -0.00018 0.00022 -0.00004 -0.00004 -0.00005 0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00003 -0.00009 0.00012 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00005 0.00008 0.00011 0.00022 0.00029 0.00017 0.00024 -0.00012 -0.00012 -0.00009 -0.00009 -0.00139 -0.00134 -0.00140 0.00041 0.00038 0.00044 0.00041 0.00045 0.00043 -0.00005 -0.00007 -0.00002 -0.00005 0.00007 0.00011 0.00004 0.00008 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00006 0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 -0.00006 -0.00001 -0.00001 -0.00008 0.00012 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00004 -0.00005 0.00007 -0.00000 -0.00014 0.00014 -0.00018 0.00022 -0.00004 -0.00004 -0.00005 0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00003 -0.00009 0.00012 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00005 0.00008 0.00011 0.00022 0.00029 0.00017 0.00024 -0.00012 -0.00012 -0.00009 -0.00009 -0.00139 -0.00134 -0.00140 0.00041 0.00038 0.00044 0.00041 0.00045 0.00043 -0.00005 -0.00007 -0.00002 -0.00005 0.00007 0.00011 0.00004 0.00008 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00006 0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 2.84685 2.84774 2.06502 2.06543 2.86131 2.64565 2.83736 2.06517 2.06542 1.82871 2.65592 2.65147 2.63669 2.06393 2.64056 2.06079 2.64252 2.06525 2.63822 2.06546 2.06452 2.01878 2.05010 2.05466 2.07513 2.01596 1.98128 2.09033 2.02715 2.11076 2.01150 2.08269 2.04536 2.07834 2.01560 2.00594 1.87595 2.13346 2.08467 2.06494 2.10873 2.09865 2.07580 2.10936 2.07326 2.10049 2.10099 2.08682 2.09537 2.10061 2.08681 2.09575 2.08171 2.09965 2.10182 0.01810 -2.45516 2.49674 0.02349 2.55090 -0.00299 -0.02774 -2.58162 -2.57961 -0.08248 0.00391 2.50104 2.55402 1.39094 -1.22452 -0.83183 2.29330 0.40084 -2.75722 2.98904 -0.16902 3.12936 -0.01077 0.00406 -3.13607 -3.13388 -0.00607 -0.00811 3.11970 0.00264 3.14127 -3.14040 -0.00177 0.00551 3.14134 -3.12209 0.01374 -0.00535 3.13833 3.13922 -0.00028 0.00132 3.14082 -3.13448 0.00502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.002030 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.260497e-08 def2SVP (5D, 7F) 200 A 190 A 190 320 200 36 36 496.5122345383 20 20 20 1.00e+00 60 F 0.000000 1.506472 0.000000 1.506991 1.514182 0.000000 1.092767 2.211309 2.235494 0.000000 1.092983 2.232189 2.248893 1.848574 0.000000 2.253688 2.257452 1.092839 3.143324 2.570733 0.000000 2.229459 2.216054 1.092978 2.514680 3.140251 1.842821 0.000000 2.431610 1.399956 2.474087 2.556174 3.343481 3.407490 2.616822 0.000000 3.183897 1.926271 2.795412 3.410764 4.094384 3.591378 2.778536 0.967717 0.000000 2.601873 1.501478 2.623844 3.475905 2.776133 2.836942 3.502324 2.451053 2.697531 0.000000 3.166224 2.545834 3.071634 4.210257 2.926549 2.776821 4.092767 3.755689 3.968934 1.405445 0.000000 3.735423 2.508815 3.865335 4.405692 3.949757 4.182445 4.587399 2.796626 2.875740 1.403096 2.411307 0.000000 4.504269 3.824392 4.455135 5.517867 4.147626 4.083118 5.452608 4.882116 5.004372 2.435477 1.395271 2.786020 0.000000 4.923730 3.801671 5.036479 5.671432 4.926340 5.143920 5.833958 4.191139 4.191216 2.435669 2.786643 1.397329 2.411142 0.000000 5.244151 4.323698 5.282919 6.147142 5.015355 5.111928 6.203266 5.065026 5.102029 2.822558 2.423969 2.423492 1.398368 1.396088 0.000000 2.967928 2.775888 2.747088 4.057820 2.593761 2.163266 3.791343 4.140932 4.409312 2.171301 1.092192 3.408342 2.148055 3.878675 3.405376 0.000000 3.952883 2.689511 4.150336 4.383973 4.370509 4.693977 4.675781 2.400612 2.439714 2.152191 3.397402 1.090532 3.876423 2.163647 3.412723 4.308326 0.000000 5.190499 4.699560 5.093334 6.239588 4.690451 4.529902 6.107073 5.857617 5.985522 3.420809 2.155441 3.878874 1.092884 3.404423 2.163490 2.462893 4.969247 0.000000 5.830665 4.665732 5.983837 6.479337 5.883529 6.166534 6.707629 4.805434 4.738677 3.420609 3.879600 2.157369 3.405042 1.092995 2.161784 4.971657 2.487552 4.312351 0.000000 6.309058 5.416171 6.349764 7.212389 6.015516 6.115560 7.273107 6.126887 6.129158 3.915054 3.414589 3.415390 2.165776 2.165059 1.092497 4.304887 4.317928 2.496958 2.497200 0.000000 C9H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:15,13,14,11,12,1,3,10,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:20CCCHHHHOHC3C3C3C3C3C3HHHHH/rB:s1;s1s2;s1;s1;s3;s3;s2;s8;s2;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 2.9620463 0.9729966 0.7826591 1 -423.896130327 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=176963124. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.80D-15 1.59D-09 XBig12= 1.34D+02 5.87D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.80D-15 1.59D-09 XBig12= 2.59D+01 1.01D+00. 60 vectors produced by pass 2 Test12= 8.80D-15 1.59D-09 XBig12= 1.83D-01 5.67D-02. 60 vectors produced by pass 3 Test12= 8.80D-15 1.59D-09 XBig12= 5.22D-04 2.76D-03. 60 vectors produced by pass 4 Test12= 8.80D-15 1.59D-09 XBig12= 6.71D-07 1.15D-04. 41 vectors produced by pass 5 Test12= 8.80D-15 1.59D-09 XBig12= 4.85D-10 2.35D-06. 5 vectors produced by pass 6 Test12= 8.80D-15 1.59D-09 XBig12= 3.43D-13 7.51D-08. 2 vectors produced by pass 7 Test12= 8.80D-15 1.59D-09 XBig12= 2.40D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 348 with 63 vectors. Isotropic polarizability for W= 0.000000 95.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1356.800S 2021-07-31T16:55:49.000 -19.14070 -10.24868 -10.19680 -10.19363 -10.19314 -10.19130 -10.19024 -10.18984 -10.18814 -10.18574 -1.02623 -0.85784 -0.83655 -0.74343 -0.73639 -0.62616 -0.60558 -0.59723 -0.57090 -0.53698 -0.50282 -0.47387 -0.45727 -0.44811 -0.42931 -0.42062 -0.40096 -0.38002 -0.36152 -0.35595 -0.34539 -0.33783 -0.30279 -0.27710 -0.25547 -0.23550 -0.01212 -0.00730 0.05503 0.06961 0.08048 0.08448 0.10700 0.11387 0.12747 0.13237 0.15881 0.16824 0.17438 0.18520 0.20793 0.23443 0.26307 0.26838 0.29120 0.30934 0.32334 0.34444 0.35987 0.39268 0.41111 0.41779 0.43747 0.45338 0.46306 0.47406 0.48779 0.49611 0.49971 0.52873 0.53658 0.54817 0.55094 0.56687 0.58456 0.59621 0.60139 0.61285 0.63839 0.64327 0.65234 0.65914 0.66387 0.66871 0.68500 0.69100 0.69597 0.70444 0.73073 0.73333 0.74075 0.74739 0.77468 0.79929 0.81542 0.82398 0.85231 0.87083 0.89457 0.94359 1.00263 1.05068 1.06741 1.15962 1.19923 1.21586 1.24599 1.25947 1.26587 1.27234 1.28914 1.30508 1.31137 1.31980 1.36543 1.43195 1.47775 1.51052 1.52156 1.58635 1.60254 1.61687 1.65784 1.66739 1.67348 1.69181 1.70606 1.72746 1.73759 1.75285 1.76062 1.76427 1.77661 1.79028 1.80545 1.81934 1.84781 1.85254 1.89694 1.91819 1.92648 1.95308 1.97487 1.98350 1.98945 2.05498 2.07620 2.09626 2.10801 2.12614 2.14318 2.15691 2.16368 2.17781 2.21468 2.25146 2.28928 2.29958 2.30538 2.31061 2.34531 2.35006 2.37880 2.46424 2.51123 2.54456 2.56270 2.61815 2.63020 2.63357 2.64348 2.72120 2.72677 2.73857 2.76269 2.79800 2.86920 2.88320 2.93876 2.95664 2.98726 3.02219 3.06588 3.11086 3.14142 3.18612 3.22875 3.42070 3.62778 3.75942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C H H H H O H C C C C C C H H H H H -0.005897 0.036036 -0.034723 0.037637 0.033268 0.027390 0.025889 -0.265839 0.169082 0.124941 -0.053709 -0.047350 0.021523 0.027782 0.019680 -0.028885 -0.029158 -0.020245 -0.018785 -0.018636 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 10 11 12 13 14 15 C C C O C C C C C C 0.065008 0.036036 0.018556 -0.096757 0.124941 -0.082595 -0.076507 0.001277 0.008997 0.001044 -0.00000 126.682 -3.498 99.374 -0.535 1.318 59.070 181.524 -3.261 166.995 -0.783 3.709 90.525 -4.4335 -2.8285 -0.0009 -0.0002 0.0005 6.8201 49.0638 139.9406 211.9455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0589 139.9402 211.9451 315.1296 336.9498 377.4482 415.9144 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