Gaussian 16 GINC-EXP-8-55 CROIX O ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 37 37 464 (5D, 7F) def2TZVPP 57 57 C1[X(C9H11O)] C1[X(C9H11O)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 124.0957 -1 1 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,3.3,9.3,10.1/rA:21C3C3C3CCCC3CCO1HHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/croix/job_18372814/Gau-2552502.inp" -scrdir="/scratch/croix/job_18372814/" mem=16GB nprocshared=8 chk=O.chk # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=t 1/8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=1,72=20,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=10,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/8=10,18=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 O Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 11 3 16 8 17 5 9 13 6 12 19 7 15 18 8 10 9 14 20 21 1.3928 1.5161 1.0928 1.3869 1.0967 1.5135 1.0925 1.4952 1.5065 1.0981 1.3679 1.07 1.07 1.4557 1.07 1.07 1.5404 1.2309 1.4986 1.0981 1.07 1.07 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 2 2 4 1 1 3 2 2 8 1 1 1 5 5 9 4 4 4 6 6 12 5 5 5 7 7 15 6 6 8 3 3 3 7 7 9 4 4 4 8 8 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 11 11 3 16 16 8 17 17 5 9 13 9 13 13 6 12 19 12 19 19 7 15 18 15 18 18 8 10 10 7 9 14 9 14 14 8 20 21 20 21 21 117.9665 122.4265 118.9392 123.081 118.7115 118.1102 120.2637 121.949 117.6126 98.4902 109.2546 113.9998 110.9095 113.9585 109.7604 122.3927 106.6207 106.6207 106.6207 106.6207 107.1645 123.1261 106.4435 106.4435 106.4435 106.4435 107.0536 113.7984 124.8232 121.1602 98.6731 111.4605 114.6263 110.6875 110.2916 110.5536 112.1651 108.9206 108.9206 108.9206 108.9206 108.9426 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 4 4 11 11 2 2 2 11 11 11 1 1 16 16 2 2 2 17 17 17 1 1 1 9 9 9 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 12 12 12 19 19 19 5 5 15 15 18 18 6 6 6 10 10 10 3 3 3 7 7 7 14 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 16 3 16 5 9 13 5 9 13 8 17 8 17 7 9 14 7 9 14 6 12 19 6 12 19 6 12 19 8 20 21 8 20 21 8 20 21 7 15 18 7 15 18 7 15 18 8 10 8 10 8 10 3 9 14 3 9 14 4 20 21 4 20 21 4 20 21 -6.3202 170.0224 -176.8465 -0.5039 -79.3321 36.4132 159.611 91.5333 -152.7214 -29.5236 -3.4877 171.5929 -179.851 -4.7705 98.1315 -18.2244 -144.7499 -77.1582 166.4859 39.9604 92.4656 -144.6531 -30.4157 -21.988 100.8933 -144.8693 -146.4469 -23.5657 90.6718 -58.1506 -178.7994 62.4982 49.3591 -71.2897 170.0079 176.1681 55.5194 -63.1831 4.6329 127.6585 -118.3926 -118.2483 4.7772 118.7261 127.5142 -109.4602 4.4887 -13.6712 171.6649 -136.6968 48.6394 109.3543 -65.3095 -76.7222 40.2271 162.8927 98.1592 -144.8915 -22.2258 49.2763 169.9251 -71.3725 -59.4862 61.1626 179.865 178.0008 -61.3504 57.352 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 525 A 464 A 697 525 544.2742317602 21 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00652 0.01041 0.01192 0.01335 0.01921 0.02060 0.02234 0.02517 0.04014 0.04372 0.04628 0.04940 0.05232 0.05411 0.05775 0.05930 0.06472 0.06749 0.07451 0.07810 0.08221 0.08691 0.09026 0.09112 0.10158 0.11818 0.14904 0.15656 0.15911 0.16008 0.16800 0.17908 0.21783 0.24228 0.26313 0.28278 0.28675 0.29225 0.30506 0.31431 0.33539 0.33924 0.34093 0.34120 0.34521 0.34555 0.37029 0.37116 0.37223 0.37312 0.37350 0.37504 0.40327 0.42987 0.46202 0.88698 -6.27486992e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61127 2.84587 2.05016 2.63357 2.06194 2.84773 2.04826 2.89875 2.89727 2.07295 2.88480 2.07808 2.06918 2.85926 2.06350 2.07328 2.84533 2.31677 2.89040 2.06779 2.07043 2.06754 2.07044 2.11696 2.09155 2.17618 2.05728 2.04971 2.06296 2.12494 2.08180 1.97174 1.92219 1.92177 1.86405 1.88439 1.89738 1.92165 1.90899 1.93069 1.92524 1.90474 1.87200 1.98027 1.96275 1.86542 1.88761 1.87741 1.88641 2.02058 2.11662 2.14405 1.81584 1.91307 1.95671 1.95255 1.88181 1.94055 1.90817 1.92446 1.92583 1.92655 1.89788 1.88070 0.01876 -3.12905 3.06135 -0.08646 -1.60072 0.48195 2.57415 1.63840 -2.56212 -0.46992 0.00959 2.97409 -3.12581 -0.16131 1.55552 -0.53514 -2.69894 -1.41347 2.77905 0.61526 1.01198 3.13021 -1.09475 -1.10395 1.01428 3.07250 3.14143 -1.02353 1.03470 -0.99457 -3.11569 1.09195 1.15253 -0.96859 -3.04413 -3.10148 1.06059 -1.01495 0.89728 3.04671 -1.16910 -1.21123 0.93820 3.00558 3.01953 -1.11423 0.95315 -0.73382 2.47284 -2.92398 0.28267 1.32563 -1.75090 -1.29040 0.77330 2.91226 1.78500 -2.43448 -0.29552 1.01899 3.13884 -1.08469 -0.98586 1.13400 -3.08954 -3.09097 -0.97112 1.08853 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 -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 0.00001 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 0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00010 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00007 0.00001 -0.00002 -0.00008 -0.00004 -0.00001 -0.00005 0.00004 0.00008 0.00004 -0.00010 0.00016 -0.00005 0.00022 0.00005 0.00008 0.00006 -0.00021 -0.00017 -0.00020 0.00003 0.00003 0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00004 0.00003 0.00002 0.00005 0.00004 0.00005 0.00007 0.00006 0.00003 -0.00001 0.00003 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00010 -0.00005 -0.00006 -0.00001 -0.00002 0.00004 0.00011 0.00012 0.00010 0.00006 0.00007 0.00004 -0.00005 -0.00007 -0.00006 -0.00007 -0.00009 -0.00007 -0.00003 -0.00005 -0.00003 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00004 0.00005 -0.00006 0.00002 -0.00003 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00008 -0.00001 -0.00001 0.00007 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00004 0.00001 0.00005 0.00010 0.00005 0.00008 0.00009 0.00004 0.00007 -0.00007 0.00023 -0.00012 0.00018 0.00011 0.00007 0.00007 -0.00018 -0.00022 -0.00022 -0.00005 -0.00009 -0.00012 0.00001 -0.00003 -0.00006 -0.00003 -0.00007 -0.00010 -0.00006 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 -0.00001 -0.00006 -0.00004 0.00005 -0.00000 0.00002 0.00006 0.00001 0.00003 0.00008 -0.00002 0.00011 0.00000 0.00008 -0.00003 -0.00006 -0.00008 -0.00001 0.00005 0.00003 0.00010 0.00001 0.00003 0.00002 0.00007 0.00009 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00000 0.00003 0.00002 0.00005 -0.00002 0.00002 -0.00005 0.00001 -0.00001 -0.00005 -0.00001 0.00009 -0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00006 0.00005 -0.00001 -0.00002 0.00006 0.00004 0.00003 0.00013 0.00012 0.00011 -0.00017 0.00038 -0.00016 0.00040 0.00015 0.00015 0.00013 -0.00039 -0.00039 -0.00042 -0.00002 -0.00006 -0.00008 0.00001 -0.00003 -0.00005 -0.00002 -0.00006 -0.00008 -0.00005 -0.00004 -0.00005 -0.00006 -0.00004 -0.00006 -0.00002 -0.00001 -0.00002 0.00001 -0.00008 -0.00001 0.00004 -0.00005 0.00001 0.00008 -0.00001 0.00005 -0.00002 -0.00007 0.00005 -0.00000 0.00006 0.00001 0.00005 0.00004 0.00008 0.00010 0.00010 0.00014 -0.00004 -0.00005 -0.00004 0.00000 -0.00000 0.00001 -0.00004 -0.00004 -0.00003 2.61128 2.84589 2.05016 2.63356 2.06194 2.84771 2.04826 2.89873 2.89728 2.07296 2.88481 2.07808 2.06918 2.85931 2.06350 2.07327 2.84533 2.31677 2.89039 2.06779 2.07044 2.06754 2.07043 2.11697 2.09154 2.17617 2.05728 2.04972 2.06298 2.12497 2.08182 1.97175 1.92217 1.92175 1.86404 1.88442 1.89739 1.92170 1.90897 1.93071 1.92518 1.90475 1.87199 1.98021 1.96274 1.86551 1.88758 1.87741 1.88641 2.02057 2.11663 2.14405 1.81579 1.91308 1.95670 1.95257 1.88182 1.94057 1.90818 1.92446 1.92582 1.92654 1.89788 1.88071 0.01882 -3.12900 3.06134 -0.08648 -1.60066 0.48199 2.57418 1.63853 -2.56200 -0.46982 0.00941 2.97447 -3.12597 -0.16092 1.55568 -0.53499 -2.69881 -1.41386 2.77866 0.61484 1.01197 3.13015 -1.09482 -1.10394 1.01425 3.07246 3.14141 -1.02359 1.03462 -0.99462 -3.11573 1.09190 1.15247 -0.96863 -3.04418 -3.10150 1.06058 -1.01497 0.89730 3.04663 -1.16912 -1.21119 0.93815 3.00559 3.01961 -1.11423 0.95320 -0.73384 2.47277 -2.92393 0.28267 1.32569 -1.75089 -1.29035 0.77334 2.91235 1.78510 -2.43439 -0.29538 1.01895 3.13880 -1.08473 -0.98585 1.13400 -3.08953 -3.09101 -0.97116 1.08850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000240 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.042722e-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 R22 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 11 3 16 8 17 5 9 13 6 12 19 7 15 18 8 10 9 14 20 21 1.3818 1.506 1.0849 1.3936 1.0911 1.507 1.0839 1.534 1.5332 1.097 1.5266 1.0997 1.095 1.5131 1.092 1.0971 1.5057 1.226 1.5295 1.0942 1.0956 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 8 1 1 1 5 5 9 4 4 4 6 6 12 5 5 5 7 7 15 6 6 8 3 3 3 7 7 9 4 4 4 8 8 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 11 11 3 16 16 8 17 17 5 9 13 9 13 13 6 12 19 12 19 19 7 15 18 15 18 18 8 10 10 7 9 14 9 14 14 8 20 21 20 21 21 118.6274 121.2928 119.8369 124.6859 117.8732 117.44 118.1987 121.7499 119.2786 112.9726 110.1336 110.109 106.8019 107.9678 108.7117 110.1024 109.3773 110.6203 110.308 109.1336 107.2579 113.4609 112.4573 106.8805 108.1523 107.5678 108.0832 115.7704 121.2731 122.8453 104.0401 109.6106 112.1115 111.8729 107.8197 111.1853 109.3302 110.2633 110.3419 110.3833 108.7402 107.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 11 2 2 2 11 11 11 1 1 16 16 2 2 2 17 17 17 1 1 1 9 9 9 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 12 12 12 19 19 19 5 5 15 15 18 18 6 6 6 10 10 10 3 3 3 7 7 7 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 16 3 16 5 9 13 5 9 13 8 17 8 17 7 9 14 7 9 14 6 12 19 6 12 19 6 12 19 8 20 21 8 20 21 8 20 21 7 15 18 7 15 18 7 15 18 8 10 8 10 8 10 3 9 14 3 9 14 4 20 21 4 20 21 4 20 1.0748 -179.2815 175.4024 -4.9538 -91.7143 27.6138 147.4878 93.8733 -146.7986 -26.9246 0.5494 170.4027 -179.0958 -9.2425 89.125 -30.6613 -154.6377 -80.9856 159.2281 35.2516 57.9822 179.3479 -62.7245 -63.2518 58.1139 176.0415 179.9906 -58.6437 59.2839 -56.9848 -178.5159 62.5643 66.0352 -55.4959 -174.4157 -177.7016 60.7673 -58.1525 51.4104 174.5635 -66.9846 -69.3982 53.7549 172.2068 173.0064 -63.8405 54.6114 -42.0445 141.6833 -167.5317 16.1961 75.9531 -100.3191 -73.9346 44.3069 166.8603 102.2729 -139.4856 -16.9322 58.3839 179.8425 -62.1483 -56.4854 64.9732 -177.0175 -177.0997 -55.6411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,3.3,9.3,10.1/rA:21C3C3C3CCCC3CCO1HHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.392776 0.000000 2.443795 1.386933 0.000000 1.516112 2.493776 2.869552 0.000000 2.281128 2.956135 3.188992 1.495187 0.000000 3.121416 3.219805 2.940746 2.509619 1.367917 0.000000 3.527308 3.201049 2.316586 2.966433 2.483252 1.455673 0.000000 2.914243 2.515933 1.513459 2.493777 2.853180 2.510286 1.540418 0.000000 2.464663 2.797846 2.489172 1.506509 2.472442 2.819401 2.499950 1.498607 0.000000 4.699926 4.181078 3.095454 4.193188 3.615178 2.383359 1.230880 2.418704 3.580142 0.000000 1.092776 2.183167 3.438938 2.257458 2.882742 3.906329 4.529211 4.006342 3.437323 5.699277 0.000000 3.147814 3.991980 4.196452 2.072610 1.070000 1.963013 3.133506 3.623832 3.007917 4.152820 3.579523 0.000000 2.204241 3.416992 3.909443 1.098090 2.185134 3.379771 3.936041 3.438780 2.143352 5.140295 2.541452 2.285120 0.000000 3.900751 3.393170 2.209406 3.447591 3.887192 3.427865 2.179908 1.098114 2.146438 2.589561 4.987128 4.556234 4.271829 0.000000 4.064323 4.282651 3.948497 3.215607 1.960802 1.070000 2.036096 3.287855 3.476739 2.600472 4.774650 1.978709 3.878970 4.049451 0.000000 2.147099 1.096665 2.135311 3.489301 3.831135 4.053372 4.084561 3.504718 3.885119 4.935414 2.505903 4.867581 4.330856 4.290147 5.115272 0.000000 3.433456 2.172721 1.092492 3.949071 4.103024 3.593733 2.769976 2.239823 3.478941 3.147309 4.343913 5.112518 4.999434 2.567047 4.542548 2.483334 0.000000 3.314456 3.186706 3.048247 3.160562 1.960802 1.070000 2.036096 3.108615 3.636445 2.695660 3.968264 2.650242 4.076511 4.037876 1.720849 3.772671 3.498422 0.000000 2.179222 2.873768 3.459314 2.072610 1.070000 1.963013 3.187161 3.561003 3.295804 4.254369 2.451193 1.722079 2.670582 4.648374 2.591032 3.499158 4.297378 1.978493 0.000000 3.392439 3.826315 3.401828 2.111837 2.786850 3.037474 2.721227 2.104905 1.070000 3.650950 4.288207 2.971750 2.420226 2.462022 3.378222 4.921214 4.306846 4.024661 3.778249 0.000000 2.696996 2.992941 2.802540 2.111837 3.384987 3.841401 3.424832 2.104905 1.070000 4.427155 3.563787 3.921722 2.469424 2.436516 4.543593 3.982176 3.739211 4.574698 4.073446 1.741585 0.000000 C9H11O(1-) 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,3.3,9.3,10.1/rA:21C3C3C3CCCC3CCO1HHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2761528 1.4330199 1.2274263 -19.13249 -10.24917 -10.17825 -10.17625 -10.16845 -10.16400 -10.16375 -10.15480 -10.13446 -10.13358 -1.00636 -0.85382 -0.77633 -0.73292 -0.71552 -0.61912 -0.59300 -0.55965 -0.51238 -0.48414 -0.46109 -0.43052 -0.42423 -0.41970 -0.39289 -0.38031 -0.37304 -0.35586 -0.34208 -0.32481 -0.30441 -0.29423 -0.28134 -0.25469 -0.24572 -0.19957 -0.09361 0.03440 0.06678 0.10387 0.10645 0.10961 0.11483 0.12569 0.13960 0.14251 0.14877 0.15810 0.17159 0.18409 0.20335 0.20885 0.21570 0.23701 0.23916 0.24297 0.26197 0.26350 0.27392 0.28030 0.29247 0.29897 0.30698 0.30784 0.33827 0.34988 0.35677 0.36765 0.39117 0.40195 0.40456 0.41631 0.42098 0.43102 0.43855 0.44118 0.44484 0.44839 0.45972 0.46094 0.46430 0.46585 0.47941 0.48715 0.49365 0.49930 0.50519 0.51394 0.51897 0.52877 0.53448 0.53678 0.55706 0.56549 0.56599 0.58758 0.60769 0.61896 0.62548 0.63317 0.65511 0.65811 0.66703 0.70420 0.71242 0.73991 0.74871 0.76448 0.79150 0.79997 0.81784 0.83271 0.83943 0.85511 0.85882 0.87649 0.88986 0.90095 0.90391 0.91948 0.92935 0.94970 0.95623 0.97471 0.99572 0.99926 1.00817 1.01752 1.03879 1.04367 1.07370 1.07765 1.08765 1.10155 1.11751 1.12821 1.13848 1.15071 1.15591 1.16973 1.17642 1.18159 1.19573 1.20073 1.20882 1.22037 1.23233 1.24466 1.26366 1.27867 1.28253 1.30209 1.31359 1.31911 1.32938 1.33790 1.35426 1.37516 1.38227 1.38625 1.41962 1.42555 1.44040 1.44438 1.45205 1.46309 1.46890 1.49390 1.49835 1.50222 1.52926 1.54161 1.55348 1.57061 1.57965 1.58343 1.59276 1.59805 1.61970 1.62324 1.64322 1.65908 1.67087 1.68235 1.69767 1.70962 1.71597 1.76416 1.78758 1.79484 1.81466 1.82532 1.84817 1.85807 1.87273 1.88540 1.92766 1.94046 1.96946 1.98295 2.00140 2.00708 2.02985 2.06305 2.09159 2.11006 2.11782 2.13703 2.17942 2.20373 2.24396 2.26546 2.28264 2.32044 2.34297 2.36753 2.39042 2.40828 2.42834 2.43368 2.46641 2.48946 2.51550 2.53530 2.54688 2.56599 2.59187 2.59834 2.60965 2.63543 2.65844 2.68010 2.68687 2.71635 2.74070 2.74455 2.76449 2.76722 2.78394 2.79554 2.81877 2.83486 2.84887 2.85788 2.87872 2.89521 2.90811 2.91583 2.94582 2.95651 2.96313 2.97810 2.98883 2.99123 3.01447 3.02559 3.03518 3.04452 3.07000 3.07808 3.09543 3.10294 3.10833 3.12083 3.14006 3.14707 3.16093 3.16662 3.18726 3.19494 3.21689 3.22080 3.22832 3.24121 3.25155 3.26199 3.28599 3.29486 3.30325 3.32003 3.32979 3.33487 3.34351 3.36674 3.37384 3.39204 3.40357 3.40793 3.42282 3.43572 3.44747 3.45913 3.47420 3.48663 3.50226 3.51935 3.52532 3.54454 3.55092 3.56757 3.57386 3.59330 3.59986 3.60952 3.62744 3.64525 3.64874 3.66407 3.66764 3.67574 3.71677 3.72563 3.73791 3.74360 3.77086 3.79270 3.80278 3.80911 3.82276 3.83349 3.83826 3.84214 3.86702 3.87641 3.90448 3.90956 3.91489 3.93042 3.95185 3.96895 3.98161 3.98866 4.00051 4.01150 4.02185 4.03990 4.04525 4.05954 4.06220 4.07428 4.09588 4.10603 4.12212 4.12949 4.13879 4.15437 4.16464 4.17616 4.19512 4.21869 4.22635 4.24118 4.25439 4.26722 4.27803 4.29508 4.30711 4.31521 4.33093 4.34878 4.36279 4.36684 4.37653 4.39235 4.41544 4.42121 4.44257 4.45528 4.47700 4.48397 4.50973 4.52625 4.54565 4.54733 4.56206 4.58056 4.59352 4.61839 4.64894 4.66161 4.67106 4.68988 4.69731 4.70959 4.72122 4.75260 4.76806 4.77344 4.78711 4.80462 4.82596 4.86432 4.88398 4.89264 4.91862 4.93802 4.95622 4.96180 5.00450 5.00854 5.01981 5.05539 5.07114 5.08757 5.10749 5.14173 5.18191 5.18603 5.20769 5.21874 5.22899 5.24438 5.26370 5.28459 5.30112 5.31888 5.33424 5.35809 5.37298 5.38056 5.38433 5.42021 5.45707 5.47534 5.49376 5.55222 5.57430 5.58930 5.61088 5.61499 5.63576 5.67164 5.68117 5.74659 5.75573 5.76798 5.81132 5.83111 5.85262 5.87088 5.89381 5.94961 5.97125 5.98727 6.08931 6.27378 6.34377 6.45456 6.51228 6.68496 6.70805 6.93992 7.13573 7.17559 23.03710 23.26142 23.34186 23.39655 23.46360 23.59397 23.66152 23.83396 24.07654 44.13624 1-A. 0.9944 4.6496 1.3166 4.9337 -90.3782 -70.7137 -64.7988 1.6854 -0.9614 0.3369 -15.0813 4.5832 10.4981 1.6854 -0.9614 0.3369 15.6334 22.8911 1.4528 -12.0275 13.7289 5.4966 -5.2451 2.4756 0.9033 1.4316 -1021.4967 -560.8846 -341.8602 17.7825 -10.2582 11.0160 6.7731 4.0135 -2.6890 -230.3922 -193.5045 -139.8299 4.4479 -0.2487 -0.2136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,3.3,9.3,10.1/rA:21C3C3C3CCCC3CCO1HHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.381823 0.000000 2.458338 1.393627 0.000000 1.505968 2.484235 2.901861 0.000000 2.534595 3.350055 3.573170 1.533955 0.000000 2.978818 3.182134 3.047572 2.508605 1.526568 0.000000 3.422310 3.161038 2.374640 2.926190 2.541439 1.513058 0.000000 2.898452 2.489549 1.506953 2.498509 2.946602 2.556832 1.505685 0.000000 2.491594 2.777798 2.481447 1.533167 2.462370 2.928215 2.514464 1.529536 0.000000 4.613210 4.191175 3.204790 4.139105 3.600562 2.391294 1.225983 2.402603 3.578924 0.000000 1.084899 2.154944 3.433587 2.251823 3.170617 3.788051 4.444433 3.981699 3.442031 5.628068 0.000000 3.472496 4.275093 4.291403 2.163709 1.099670 2.169088 2.878522 3.321106 2.665845 3.757605 4.109138 0.000000 2.146438 3.334251 3.883491 1.096961 2.143478 3.446945 3.942423 3.446451 2.152441 5.127674 2.467479 2.458355 0.000000 3.918863 3.380715 2.170163 3.463998 3.902135 3.456619 2.114901 1.094228 2.178643 2.524006 4.990275 4.076313 4.299113 0.000000 4.013411 4.224119 4.026864 3.477518 2.190050 1.091959 2.123953 3.457186 3.876312 2.506973 4.731910 2.501715 4.302778 4.206521 0.000000 2.123630 1.091132 2.129374 3.472424 4.295162 4.040464 4.077396 3.475321 3.843742 4.996706 2.457101 5.281597 4.217600 4.265536 5.010680 0.000000 3.430777 2.169505 1.083894 3.978609 4.526681 3.745009 2.892381 2.245742 3.467213 3.367329 4.319507 5.230726 4.967126 2.520588 4.590620 2.471932 0.000000 2.638072 2.671058 2.827569 2.760945 2.122917 1.097130 2.120174 2.913465 3.407472 2.956053 3.321393 3.044660 3.734008 3.892555 1.771946 3.314165 3.427332 0.000000 2.820836 3.824947 4.337394 2.176005 1.094962 2.150608 3.469335 3.951144 3.433385 4.467107 3.104736 1.767106 2.478919 4.952798 2.543609 4.607223 5.269117 2.402551 0.000000 3.445424 3.846275 3.439061 2.171297 2.655889 3.252361 2.811445 2.169616 1.095627 3.688629 4.327174 2.386590 2.494189 2.496655 3.992556 4.923704 4.345179 3.996346 3.660654 0.000000 2.762058 2.937561 2.722358 2.171146 3.429639 3.947306 3.446847 2.147515 1.094097 4.449422 3.579243 3.653478 2.477730 2.513222 4.937713 3.870471 3.629766 4.274869 4.295670 1.768784 0.000000 C9H11O(1-) 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,3.3,9.3,10.1/rA:21C3C3C3CCCC3CCO1HHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0999611 1.4701504 1.1978177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 -0.022552970 -0.005001358 0.029688715 -0.016328116 0.001708425 -0.017574220 0.013792949 -0.010622232 0.013284840 -0.007357150 0.024876332 0.034927520 -0.104783098 -0.012262422 -0.062386923 0.108078029 0.015595706 0.014510569 -0.004460997 -0.036777297 0.049501672 0.019132329 0.019752930 -0.007062977 -0.001829626 -0.000067342 -0.002553180 -0.003693734 0.005313829 -0.010036774 0.004353953 -0.001554521 0.002481040 -0.005433962 -0.003530243 -0.022948018 0.002953327 0.006096105 0.000399780 0.001189114 0.004112994 -0.000515500 0.022588420 0.000689436 -0.008334138 -0.000102366 -0.003720670 -0.002227946 -0.004039878 -0.001097580 -0.003436826 0.016622076 0.014723487 0.003555011 -0.011818388 0.008110221 -0.010118683 0.004827337 -0.016194001 -0.009708538 -0.011137251 -0.010151798 0.008554575 0.108078029 0.024908325 9 -424.542534199 PT39045.600S Thu Jan 5 14:37:05 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C O H H H H H H H H H H H -0.593462 -0.150707 -0.623066 0.207201 -0.145889 -0.099303 0.063957 0.267157 -0.227439 -0.424174 0.099554 0.060484 0.045126 0.023288 0.073448 0.095797 0.090719 0.084020 0.048187 0.054761 0.050342 -1.00000 -19.13830 -10.25380 -10.18389 -10.18365 -10.18166 -10.18100 -10.17789 -10.16533 -10.13806 -10.13594 -1.01355 -0.83715 -0.75545 -0.72609 -0.71021 -0.61897 -0.59205 -0.55286 -0.51767 -0.47529 -0.44514 -0.42639 -0.42487 -0.40081 -0.39775 -0.38258 -0.37427 -0.35442 -0.33840 -0.32541 -0.31550 -0.29914 -0.27556 -0.27188 -0.24742 -0.20775 -0.10649 0.03522 0.07253 0.09691 0.10639 0.11083 0.11159 0.12669 0.13769 0.14400 0.14715 0.15150 0.16389 0.18317 0.18886 0.20321 0.21957 0.23046 0.24400 0.24797 0.25277 0.25532 0.25950 0.27213 0.27921 0.29546 0.30307 0.31566 0.32300 0.33749 0.36008 0.36399 0.38277 0.39605 0.40050 0.40880 0.41764 0.42063 0.42449 0.42998 0.43916 0.44411 0.45348 0.46057 0.46196 0.46400 0.46931 0.47928 0.48466 0.48826 0.49265 0.49836 0.50508 0.51533 0.52180 0.52432 0.53184 0.55405 0.55848 0.57885 0.61187 0.61857 0.63026 0.63733 0.65623 0.66561 0.68212 0.69880 0.71030 0.71780 0.72744 0.74435 0.77091 0.78469 0.79683 0.80668 0.81802 0.85203 0.86766 0.87320 0.88313 0.88678 0.90289 0.91755 0.93186 0.94240 0.95168 0.96098 0.96465 0.99024 1.00579 1.01431 1.01901 1.03506 1.05693 1.06084 1.07119 1.09723 1.10216 1.10885 1.12148 1.12845 1.13888 1.15882 1.15998 1.18227 1.19033 1.19299 1.21359 1.22036 1.23411 1.24228 1.25638 1.26132 1.28534 1.29662 1.30802 1.31574 1.33008 1.33574 1.34484 1.36712 1.38329 1.39093 1.40456 1.41575 1.42426 1.43290 1.43974 1.45835 1.46481 1.47621 1.49565 1.49617 1.50948 1.51149 1.52673 1.53535 1.54749 1.55416 1.57615 1.58486 1.59443 1.59835 1.63765 1.64707 1.66014 1.66968 1.69187 1.71906 1.72235 1.73504 1.75245 1.78216 1.78531 1.81030 1.81936 1.82650 1.85263 1.86921 1.88232 1.90700 1.92048 1.95221 1.97290 1.99720 2.02854 2.03301 2.09754 2.11145 2.13582 2.15038 2.17162 2.18249 2.20095 2.24210 2.25288 2.27210 2.31291 2.35224 2.37228 2.38811 2.40429 2.41025 2.44409 2.46678 2.48797 2.50694 2.52896 2.54654 2.55275 2.57718 2.58956 2.60958 2.62162 2.63963 2.65890 2.66490 2.70157 2.71798 2.74166 2.74635 2.77664 2.80119 2.80263 2.81327 2.83345 2.84283 2.86972 2.88171 2.88333 2.90176 2.91264 2.92765 2.93216 2.95122 2.96854 2.99081 3.00007 3.02924 3.03295 3.04361 3.05337 3.06613 3.08286 3.09681 3.10352 3.11575 3.13042 3.15262 3.15897 3.16567 3.17529 3.17907 3.18973 3.21411 3.23151 3.23540 3.24198 3.24526 3.26252 3.26745 3.27934 3.28151 3.30914 3.31506 3.32917 3.34079 3.34866 3.36543 3.37490 3.39123 3.39321 3.40434 3.42702 3.43710 3.46243 3.46898 3.48891 3.49609 3.51109 3.52194 3.52915 3.53312 3.53850 3.55980 3.57180 3.59040 3.59881 3.61194 3.61745 3.62820 3.64265 3.65993 3.67604 3.68561 3.70966 3.72060 3.72909 3.74652 3.75960 3.76745 3.77836 3.78186 3.80740 3.81884 3.82922 3.84923 3.86025 3.87236 3.88410 3.89464 3.91328 3.93509 3.93855 3.94571 3.95575 3.96653 3.97898 3.99527 3.99841 4.02379 4.03777 4.04729 4.05625 4.07055 4.08443 4.09600 4.10185 4.11741 4.12921 4.13714 4.17156 4.17420 4.19805 4.20498 4.21694 4.22552 4.23230 4.24490 4.26901 4.28006 4.29908 4.30384 4.32471 4.33649 4.34679 4.35393 4.36249 4.37012 4.39157 4.41135 4.42192 4.44339 4.45738 4.47129 4.47739 4.49007 4.50912 4.52442 4.54983 4.58471 4.59207 4.62897 4.64795 4.64866 4.66580 4.69373 4.69556 4.71101 4.73117 4.75531 4.76656 4.80260 4.81819 4.83781 4.85856 4.86917 4.88047 4.90098 4.91247 4.92045 4.94869 4.96614 4.97159 4.98936 5.01211 5.02712 5.04591 5.07445 5.09351 5.09893 5.12500 5.15487 5.18221 5.21010 5.22006 5.23151 5.24484 5.27597 5.28106 5.29058 5.32000 5.35080 5.36349 5.37697 5.40905 5.42362 5.44050 5.46970 5.49904 5.50740 5.53083 5.56550 5.57570 5.61492 5.62451 5.63695 5.64858 5.69728 5.70268 5.77065 5.78345 5.79371 5.82251 5.86993 5.89411 5.91143 5.95724 6.26519 6.34472 6.43899 6.49359 6.66155 6.67212 6.91535 7.15081 7.17368 23.04397 23.27088 23.29232 23.35919 23.44619 23.58893 23.60792 23.66393 23.72011 44.11000 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 21 C C C C C C C C C O H H H H H H H H H H H -0.605060 -0.146520 -0.584001 0.194305 -0.146283 -0.077753 0.050542 0.250591 -0.209364 -0.399418 0.094356 0.039814 0.041459 0.019055 0.056919 0.090001 0.100680 0.077174 0.044271 0.053534 0.055698 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0205 3.8991 1.4689 4.2897 -87.6764 -71.2201 -66.4657 0.9002 -0.1187 0.6756 -12.5557 3.9006 8.6550 0.9002 -0.1187 0.6756 18.2958 18.1774 5.0115 -10.5007 11.5549 4.8609 -7.1504 1.9217 -1.6062 2.2963 -961.5320 -621.7070 -352.1548 4.0531 -4.4902 16.5357 7.6806 6.1562 -0.3033 -232.2830 -190.1686 -152.0684 2.7444 -2.7224 -2.1457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -424.5425342 2.431E-9 1.482E-5 -8.3746396,5.7168037,2.6578359,3.2107744,1.9779385,0.1571938 C01 [X(C9H11O1)] -0.6617616 -0.4152493 -1.4960006 -0.000004851 0.000009224 -0.000001215 -0.000008886 -0.000010801 0.000006411 -0.000003075 0.000004826 -0.000013307 -0.000000350 0.000002990 -0.000029484 0.000010011 0.000013077 0.000008459 0.000014341 0.000017264 0.000005989 0.000001081 -0.000006965 0.000025315 -0.000020093 -0.000025017 -0.000003240 -0.000006811 0.000002168 -0.000002880 -0.000002641 -0.000020664 0.000023731 0.000006950 0.000011336 -0.000013933 0.000019311 0.000012600 -0.000001293 0.000005264 0.000021367 -0.000021058 -0.000023489 -0.000012120 0.000001886 0.000024802 -0.000003948 0.000023514 -0.000008934 -0.000006731 -0.000000913 -0.000029121 -0.000028504 0.000015512 0.000021405 -0.000003789 0.000017814 0.000028871 0.000014603 -0.000002767 -0.000006264 0.000004860 -0.000016191 -0.000017521 0.000004224 -0.000022351 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,3.3,9.3,10.1/rA:21C3C3C3CCCC3CCO1HHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-8-55 CROIX O ES64L-G16RevC.01 57 C1[X(C9H11O)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,3.3,9.3,10.1/rA:21C3C3C3CCCC3CCO1HHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; O 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 11 3 16 8 17 5 9 13 6 12 19 7 15 18 8 10 9 14 20 21 1.3818 1.506 1.0849 1.3936 1.0911 1.507 1.0839 1.534 1.5332 1.097 1.5266 1.0997 1.095 1.5131 1.092 1.0971 1.5057 1.226 1.5295 1.0942 1.0956 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 2 2 8 1 1 1 5 5 9 4 4 4 6 6 12 5 5 5 7 7 15 6 6 8 3 3 3 7 7 9 4 4 4 8 8 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 11 11 3 16 16 8 17 17 5 9 13 9 13 13 6 12 19 12 19 19 7 15 18 15 18 18 8 10 10 7 9 14 9 14 14 8 20 21 20 21 21 118.6274 121.2928 119.8369 124.6859 117.8732 117.44 118.1987 121.7499 119.2786 112.9726 110.1336 110.109 106.8019 107.9678 108.7117 110.1024 109.3773 110.6203 110.308 109.1336 107.2579 113.4609 112.4573 106.8805 108.1523 107.5678 108.0832 115.7704 121.2731 122.8453 104.0401 109.6106 112.1115 111.8729 107.8197 111.1853 109.3302 110.2633 110.3419 110.3833 108.7402 107.7564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 11 11 2 2 2 11 11 11 1 1 16 16 2 2 2 17 17 17 1 1 1 9 9 9 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 12 12 12 19 19 19 5 5 15 15 18 18 6 6 6 10 10 10 3 3 3 7 7 7 14 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 16 3 16 5 9 13 5 9 13 8 17 8 17 7 9 14 7 9 14 6 12 19 6 12 19 6 12 19 8 20 21 8 20 21 8 20 21 7 15 18 7 15 18 7 15 18 8 10 8 10 8 10 3 9 14 3 9 14 4 20 21 4 20 21 4 20 21 1.0748 -179.2815 175.4024 -4.9538 -91.7143 27.6138 147.4878 93.8733 -146.7986 -26.9246 0.5494 170.4027 -179.0958 -9.2425 89.125 -30.6613 -154.6377 -80.9856 159.2281 35.2516 57.9822 179.3479 -62.7245 -63.2518 58.1139 176.0415 179.9906 -58.6437 59.2839 -56.9848 -178.5159 62.5643 66.0352 -55.4959 -174.4157 -177.7016 60.7673 -58.1525 51.4104 174.5635 -66.9846 -69.3982 53.7549 172.2068 173.0064 -63.8405 54.6114 -42.0445 141.6833 -167.5317 16.1961 75.9531 -100.3191 -73.9346 44.3069 166.8603 102.2729 -139.4856 -16.9322 58.3839 179.8425 -62.1483 -56.4854 64.9732 -177.0175 -177.0997 -55.6411 62.3682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00368 0.00384 0.00501 0.00715 0.01020 0.01551 0.01836 0.02097 0.02397 0.03133 0.03394 0.03714 0.03773 0.03888 0.04001 0.04089 0.04406 0.04779 0.06021 0.06257 0.06368 0.06921 0.07118 0.07204 0.07431 0.07993 0.09582 0.10302 0.10966 0.11803 0.15050 0.15796 0.17940 0.19068 0.20612 0.22415 0.23158 0.23759 0.25826 0.26812 0.27976 0.28727 0.31535 0.31954 0.32511 0.32688 0.32953 0.33112 0.33283 0.33635 0.34048 0.34283 0.35534 0.35823 0.38076 0.44874 0.75657 Angle between quadratic step and forces= 60.62 degrees. 1 2 0.00012774 0.00000005 0.00000007 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61127 2.84587 2.05016 2.63357 2.06194 2.84773 2.04826 2.89875 2.89727 2.07295 2.88480 2.07808 2.06918 2.85926 2.06350 2.07328 2.84533 2.31677 2.89040 2.06779 2.07043 2.06754 2.07044 2.11696 2.09155 2.17618 2.05728 2.04971 2.06296 2.12494 2.08180 1.97174 1.92219 1.92177 1.86405 1.88439 1.89738 1.92165 1.90899 1.93069 1.92524 1.90474 1.87200 1.98027 1.96275 1.86542 1.88761 1.87741 1.88641 2.02058 2.11662 2.14405 1.81584 1.91307 1.95671 1.95255 1.88181 1.94055 1.90817 1.92446 1.92583 1.92655 1.89788 1.88070 0.01876 -3.12905 3.06135 -0.08646 -1.60072 0.48195 2.57415 1.63840 -2.56212 -0.46992 0.00959 2.97409 -3.12581 -0.16131 1.55552 -0.53514 -2.69894 -1.41347 2.77905 0.61526 1.01198 3.13021 -1.09475 -1.10395 1.01428 3.07250 3.14143 -1.02353 1.03470 -0.99457 -3.11569 1.09195 1.15253 -0.96859 -3.04413 -3.10148 1.06059 -1.01495 0.89728 3.04671 -1.16910 -1.21123 0.93820 3.00558 3.01953 -1.11423 0.95315 -0.73382 2.47284 -2.92398 0.28267 1.32563 -1.75090 -1.29040 0.77330 2.91226 1.78500 -2.43448 -0.29552 1.01899 3.13884 -1.08469 -0.98586 1.13400 -3.08954 -3.09097 -0.97112 1.08853 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 -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 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00000 -0.00004 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00003 0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00005 0.00010 0.00005 0.00003 -0.00004 -0.00003 -0.00001 0.00002 0.00003 0.00010 -0.00005 0.00004 -0.00008 0.00002 -0.00003 -0.00006 -0.00002 0.00012 -0.00006 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00017 0.00004 -0.00002 0.00007 0.00002 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00016 0.00007 0.00013 0.00004 0.00011 0.00009 0.00008 0.00014 0.00012 0.00011 -0.00041 0.00091 -0.00032 0.00100 0.00037 0.00035 0.00029 -0.00093 -0.00094 -0.00101 -0.00001 -0.00008 -0.00013 0.00002 -0.00004 -0.00009 -0.00001 -0.00008 -0.00013 -0.00010 -0.00009 -0.00011 -0.00009 -0.00008 -0.00010 -0.00006 -0.00005 -0.00007 -0.00002 -0.00017 -0.00010 0.00003 -0.00012 -0.00005 0.00010 -0.00005 0.00002 0.00006 -0.00003 0.00018 0.00009 0.00019 0.00011 0.00001 -0.00000 0.00011 0.00010 0.00008 0.00020 -0.00011 -0.00012 -0.00010 0.00002 0.00002 0.00004 -0.00008 -0.00009 -0.00007 0.00002 0.00003 -0.00000 -0.00004 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00003 0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00005 0.00010 0.00005 0.00003 -0.00004 -0.00003 -0.00001 0.00002 0.00003 0.00010 -0.00005 0.00004 -0.00008 0.00002 -0.00003 -0.00006 -0.00002 0.00012 -0.00006 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00017 0.00004 -0.00002 0.00007 0.00002 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00016 0.00007 0.00013 0.00004 0.00011 0.00009 0.00008 0.00014 0.00012 0.00011 -0.00041 0.00091 -0.00032 0.00100 0.00037 0.00035 0.00029 -0.00093 -0.00094 -0.00101 -0.00001 -0.00008 -0.00013 0.00002 -0.00004 -0.00009 -0.00001 -0.00008 -0.00013 -0.00010 -0.00009 -0.00011 -0.00009 -0.00008 -0.00010 -0.00006 -0.00005 -0.00007 -0.00002 -0.00017 -0.00010 0.00003 -0.00012 -0.00005 0.00010 -0.00005 0.00002 0.00006 -0.00003 0.00018 0.00009 0.00019 0.00011 0.00001 -0.00000 0.00011 0.00010 0.00008 0.00020 -0.00011 -0.00012 -0.00010 0.00002 0.00002 0.00004 -0.00008 -0.00009 -0.00007 2.61129 2.84590 2.05016 2.63353 2.06194 2.84772 2.04824 2.89874 2.89729 2.07295 2.88482 2.07808 2.06918 2.85932 2.06351 2.07326 2.84533 2.31677 2.89037 2.06778 2.07044 2.06754 2.07042 2.11698 2.09155 2.17616 2.05728 2.04973 2.06301 2.12503 2.08186 1.97178 1.92215 1.92174 1.86404 1.88441 1.89741 1.92174 1.90894 1.93073 1.92516 1.90476 1.87197 1.98020 1.96273 1.86554 1.88756 1.87743 1.88641 2.02057 2.11662 2.14406 1.81567 1.91311 1.95669 1.95262 1.88183 1.94059 1.90817 1.92446 1.92582 1.92654 1.89788 1.88072 0.01892 -3.12898 3.06148 -0.08642 -1.60061 0.48204 2.57423 1.63853 -2.56200 -0.46981 0.00918 2.97500 -3.12613 -0.16031 1.55589 -0.53479 -2.69865 -1.41439 2.77811 0.61425 1.01197 3.13013 -1.09488 -1.10393 1.01423 3.07241 3.14141 -1.02361 1.03457 -0.99467 -3.11578 1.09185 1.15244 -0.96867 -3.04422 -3.10154 1.06054 -1.01502 0.89726 3.04654 -1.16920 -1.21120 0.93808 3.00553 3.01963 -1.11428 0.95317 -0.73376 2.47281 -2.92380 0.28277 1.32582 -1.75079 -1.29039 0.77330 2.91237 1.78509 -2.43440 -0.29533 1.01888 3.13873 -1.08479 -0.98583 1.13402 -3.08950 -3.09105 -0.97121 1.08846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000599 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.810174e-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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 11 3 16 8 17 5 9 13 6 12 19 7 15 18 8 10 9 14 20 21 1.3818 1.506 1.0849 1.3936 1.0911 1.507 1.0839 1.534 1.5332 1.097 1.5266 1.0997 1.095 1.5131 1.092 1.0971 1.5057 1.226 1.5295 1.0942 1.0956 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 8 1 1 1 5 5 9 4 4 4 6 6 12 5 5 5 7 7 15 6 6 8 3 3 3 7 7 9 4 4 4 8 8 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 11 11 3 16 16 8 17 17 5 9 13 9 13 13 6 12 19 12 19 19 7 15 18 15 18 18 8 10 10 7 9 14 9 14 14 8 20 21 20 21 21 118.6274 121.2928 119.8369 124.6859 117.8732 117.44 118.1987 121.7499 119.2786 112.9726 110.1336 110.109 106.8019 107.9678 108.7117 110.1024 109.3773 110.6203 110.308 109.1336 107.2579 113.4609 112.4573 106.8805 108.1523 107.5678 108.0832 115.7704 121.2731 122.8453 104.0401 109.6106 112.1115 111.8729 107.8197 111.1853 109.3302 110.2633 110.3419 110.3833 108.7402 107.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 11 2 2 2 11 11 11 1 1 16 16 2 2 2 17 17 17 1 1 1 9 9 9 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 12 12 12 19 19 19 5 5 15 15 18 18 6 6 6 10 10 10 3 3 3 7 7 7 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 16 3 16 5 9 13 5 9 13 8 17 8 17 7 9 14 7 9 14 6 12 19 6 12 19 6 12 19 8 20 21 8 20 21 8 20 21 7 15 18 7 15 18 7 15 18 8 10 8 10 8 10 3 9 14 3 9 14 4 20 21 4 20 21 4 20 1.0748 -179.2815 175.4024 -4.9538 -91.7143 27.6138 147.4878 93.8733 -146.7986 -26.9246 0.5494 170.4027 -179.0958 -9.2425 89.125 -30.6613 -154.6377 -80.9856 159.2281 35.2516 57.9822 179.3479 -62.7245 -63.2518 58.1139 176.0415 179.9906 -58.6437 59.2839 -56.9848 -178.5159 62.5643 66.0352 -55.4959 -174.4157 -177.7016 60.7673 -58.1525 51.4104 174.5635 -66.9846 -69.3982 53.7549 172.2068 173.0064 -63.8405 54.6114 -42.0445 141.6833 -167.5317 16.1961 75.9531 -100.3191 -73.9346 44.3069 166.8603 102.2729 -139.4856 -16.9322 58.3839 179.8425 -62.1483 -56.4854 64.9732 -177.0175 -177.0997 -55.6411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 525 A 464 A 464 697 525 37 37 537.1440040253 21 21 21 1.00e+00 60 F 0.000000 1.381823 0.000000 2.458338 1.393627 0.000000 1.505968 2.484235 2.901861 0.000000 2.534595 3.350055 3.573170 1.533955 0.000000 2.978818 3.182134 3.047572 2.508605 1.526568 0.000000 3.422310 3.161038 2.374640 2.926190 2.541439 1.513058 0.000000 2.898452 2.489549 1.506953 2.498509 2.946602 2.556832 1.505685 0.000000 2.491594 2.777798 2.481447 1.533167 2.462370 2.928215 2.514464 1.529536 0.000000 4.613210 4.191175 3.204790 4.139105 3.600562 2.391294 1.225983 2.402603 3.578924 0.000000 1.084899 2.154944 3.433587 2.251823 3.170617 3.788051 4.444433 3.981699 3.442031 5.628068 0.000000 3.472496 4.275093 4.291403 2.163709 1.099670 2.169088 2.878522 3.321106 2.665845 3.757605 4.109138 0.000000 2.146438 3.334251 3.883491 1.096961 2.143478 3.446945 3.942423 3.446451 2.152441 5.127674 2.467479 2.458355 0.000000 3.918863 3.380715 2.170163 3.463998 3.902135 3.456619 2.114901 1.094228 2.178643 2.524006 4.990275 4.076313 4.299113 0.000000 4.013411 4.224119 4.026864 3.477518 2.190050 1.091959 2.123953 3.457186 3.876312 2.506973 4.731910 2.501715 4.302778 4.206521 0.000000 2.123630 1.091132 2.129374 3.472424 4.295162 4.040464 4.077396 3.475321 3.843742 4.996706 2.457101 5.281597 4.217600 4.265536 5.010680 0.000000 3.430777 2.169505 1.083894 3.978609 4.526681 3.745009 2.892381 2.245742 3.467213 3.367329 4.319507 5.230726 4.967126 2.520588 4.590620 2.471932 0.000000 2.638072 2.671058 2.827569 2.760945 2.122917 1.097130 2.120174 2.913465 3.407472 2.956053 3.321393 3.044660 3.734008 3.892555 1.771946 3.314165 3.427332 0.000000 2.820836 3.824947 4.337394 2.176005 1.094962 2.150608 3.469335 3.951144 3.433385 4.467107 3.104736 1.767106 2.478919 4.952798 2.543609 4.607223 5.269117 2.402551 0.000000 3.445424 3.846275 3.439061 2.171297 2.655889 3.252361 2.811445 2.169616 1.095627 3.688629 4.327174 2.386590 2.494189 2.496655 3.992556 4.923704 4.345179 3.996346 3.660654 0.000000 2.762058 2.937561 2.722358 2.171146 3.429639 3.947306 3.446847 2.147515 1.094097 4.449422 3.579243 3.653478 2.477730 2.513222 4.937713 3.870471 3.629766 4.274869 4.295670 1.768784 0.000000 C9H11O(1-) 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,3.3,9.3,10.1/rA:21C3C3C3CCCC3CCO1HHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0999611 1.4701504 1.1978177 1 -424.542534199 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.39D-14 1.52D-09 XBig12= 1.90D+02 9.83D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.39D-14 1.52D-09 XBig12= 2.80D+01 9.04D-01. 63 vectors produced by pass 2 Test12= 2.39D-14 1.52D-09 XBig12= 2.50D-01 5.27D-02. 63 vectors produced by pass 3 Test12= 2.39D-14 1.52D-09 XBig12= 1.35D-03 5.92D-03. 63 vectors produced by pass 4 Test12= 2.39D-14 1.52D-09 XBig12= 4.24D-06 2.94D-04. 63 vectors produced by pass 5 Test12= 2.39D-14 1.52D-09 XBig12= 9.87D-09 9.80D-06. 29 vectors produced by pass 6 Test12= 2.39D-14 1.52D-09 XBig12= 2.02D-11 4.49D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 1.52D-09 XBig12= 3.66D-14 2.87D-08. 2 vectors produced by pass 8 Test12= 2.39D-14 1.52D-09 XBig12= 2.77D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 412 with 66 vectors. Isotropic polarizability for W= 0.000000 167.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10980.300S Thu Jan 5 15:00:04 2023 -19.13830 -10.25380 -10.18389 -10.18365 -10.18166 -10.18100 -10.17789 -10.16533 -10.13806 -10.13594 -1.01355 -0.83715 -0.75545 -0.72609 -0.71021 -0.61897 -0.59205 -0.55286 -0.51767 -0.47529 -0.44514 -0.42639 -0.42487 -0.40081 -0.39775 -0.38258 -0.37427 -0.35442 -0.33840 -0.32541 -0.31550 -0.29914 -0.27556 -0.27188 -0.24742 -0.20775 -0.10649 0.03522 0.07253 0.09691 0.10639 0.11083 0.11159 0.12669 0.13769 0.14400 0.14715 0.15150 0.16389 0.18317 0.18886 0.20321 0.21957 0.23046 0.24400 0.24797 0.25277 0.25532 0.25950 0.27213 0.27921 0.29546 0.30307 0.31566 0.32300 0.33749 0.36008 0.36399 0.38277 0.39605 0.40050 0.40880 0.41764 0.42063 0.42449 0.42998 0.43916 0.44411 0.45348 0.46057 0.46196 0.46400 0.46931 0.47928 0.48466 0.48826 0.49265 0.49836 0.50508 0.51533 0.52180 0.52432 0.53184 0.55405 0.55848 0.57885 0.61187 0.61857 0.63026 0.63733 0.65623 0.66561 0.68212 0.69880 0.71030 0.71780 0.72744 0.74435 0.77091 0.78469 0.79683 0.80668 0.81802 0.85203 0.86766 0.87320 0.88313 0.88678 0.90289 0.91755 0.93186 0.94240 0.95168 0.96098 0.96465 0.99024 1.00579 1.01431 1.01901 1.03506 1.05693 1.06084 1.07119 1.09723 1.10216 1.10885 1.12148 1.12845 1.13888 1.15882 1.15998 1.18227 1.19033 1.19299 1.21359 1.22036 1.23411 1.24228 1.25638 1.26132 1.28534 1.29662 1.30802 1.31574 1.33008 1.33574 1.34484 1.36712 1.38329 1.39093 1.40456 1.41575 1.42426 1.43290 1.43974 1.45835 1.46481 1.47621 1.49565 1.49617 1.50948 1.51149 1.52673 1.53535 1.54749 1.55416 1.57615 1.58486 1.59443 1.59835 1.63765 1.64707 1.66014 1.66968 1.69187 1.71906 1.72235 1.73504 1.75245 1.78216 1.78531 1.81030 1.81936 1.82650 1.85263 1.86921 1.88232 1.90700 1.92048 1.95221 1.97290 1.99720 2.02854 2.03301 2.09754 2.11145 2.13582 2.15038 2.17162 2.18249 2.20095 2.24210 2.25288 2.27210 2.31291 2.35224 2.37228 2.38811 2.40429 2.41025 2.44409 2.46678 2.48797 2.50694 2.52896 2.54654 2.55275 2.57718 2.58956 2.60958 2.62162 2.63963 2.65890 2.66490 2.70157 2.71798 2.74166 2.74635 2.77664 2.80119 2.80263 2.81327 2.83345 2.84283 2.86972 2.88171 2.88333 2.90176 2.91264 2.92765 2.93216 2.95122 2.96854 2.99081 3.00007 3.02924 3.03295 3.04361 3.05337 3.06613 3.08286 3.09681 3.10352 3.11575 3.13042 3.15262 3.15897 3.16567 3.17529 3.17907 3.18973 3.21411 3.23151 3.23540 3.24198 3.24526 3.26252 3.26745 3.27934 3.28151 3.30914 3.31506 3.32917 3.34079 3.34866 3.36543 3.37490 3.39123 3.39321 3.40434 3.42702 3.43710 3.46243 3.46898 3.48891 3.49609 3.51109 3.52194 3.52915 3.53312 3.53850 3.55980 3.57180 3.59040 3.59881 3.61194 3.61745 3.62820 3.64265 3.65993 3.67604 3.68561 3.70966 3.72060 3.72909 3.74652 3.75960 3.76745 3.77836 3.78186 3.80740 3.81884 3.82922 3.84923 3.86025 3.87236 3.88410 3.89464 3.91328 3.93509 3.93855 3.94571 3.95575 3.96653 3.97898 3.99527 3.99841 4.02379 4.03777 4.04729 4.05625 4.07055 4.08443 4.09600 4.10185 4.11741 4.12921 4.13714 4.17156 4.17420 4.19805 4.20498 4.21694 4.22552 4.23230 4.24490 4.26901 4.28006 4.29908 4.30384 4.32471 4.33649 4.34679 4.35393 4.36249 4.37012 4.39157 4.41135 4.42192 4.44339 4.45738 4.47129 4.47739 4.49007 4.50912 4.52442 4.54983 4.58471 4.59207 4.62897 4.64795 4.64866 4.66580 4.69373 4.69556 4.71101 4.73117 4.75531 4.76656 4.80260 4.81819 4.83781 4.85856 4.86917 4.88047 4.90098 4.91247 4.92045 4.94869 4.96614 4.97159 4.98936 5.01211 5.02712 5.04591 5.07445 5.09351 5.09893 5.12500 5.15487 5.18221 5.21010 5.22006 5.23151 5.24484 5.27597 5.28106 5.29058 5.32000 5.35080 5.36349 5.37697 5.40905 5.42362 5.44050 5.46970 5.49904 5.50740 5.53083 5.56550 5.57570 5.61492 5.62451 5.63695 5.64858 5.69728 5.70268 5.77065 5.78345 5.79371 5.82251 5.86993 5.89411 5.91143 5.95724 6.26519 6.34472 6.43899 6.49359 6.66155 6.67212 6.91535 7.15081 7.17368 23.04397 23.27088 23.29232 23.35919 23.44619 23.58893 23.60792 23.66393 23.72011 44.11000 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 21 C C C C C C C C C O H H H H H H H H H H H -0.605060 -0.146520 -0.584001 0.194305 -0.146282 -0.077753 0.050542 0.250591 -0.209364 -0.399418 0.094356 0.039814 0.041459 0.019055 0.056919 0.090001 0.100680 0.077174 0.044271 0.053534 0.055698 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C O -0.510705 -0.056519 -0.483322 0.235764 -0.062198 0.056340 0.050542 0.269647 -0.100132 -0.399418 -1.00000 193.130 5.967 172.541 -9.198 -3.645 135.571 218.112 9.825 178.182 -12.390 -2.269 142.242 -19.2196 -0.0008 -0.0007 0.0004 14.0077 26.9849 120.8566 230.9190 236.9739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 120.8304 230.9139 236.8949 302.4048 380.3817 404.1029 428.0787 445.7898 484.2118 495.2406 577.8763 597.5051 638.8765 709.7440 745.1036 797.5259 832.7607 888.3868 933.8285 936.8533 943.1410 997.5644 1024.4460 1033.8080 1053.8456 1077.3782 1110.2519 1113.8946 1125.8772 1155.8667 1207.8207 1251.1123 1270.2015 1274.3568 1300.1356 1329.2005 1332.0286 1348.5427 1356.3629 1370.3249 1429.2164 1457.0618 1462.8557 1480.9884 1550.8080 1703.3969 2986.8947 3012.6068 3026.1070 3027.7822 3047.5449 3057.7023 3074.1695 3100.4129 3102.3478 3171.2595 3184.5187 5.5453 2.6679 3.1762 2.0247 3.6331 2.1330 2.2488 1.4215 3.0536 2.9872 3.1962 2.6705 2.8002 3.5149 3.1127 2.3722 2.2182 2.4296 1.4528 2.4341 1.8314 1.8660 3.3642 1.5834 1.8482 1.5666 1.4122 1.1778 1.2003 1.2266 1.4966 1.8516 1.5019 1.9571 1.6137 1.5668 1.5453 1.6571 1.5797 1.6426 1.0885 1.6407 1.1401 1.4378 4.6845 10.7931 1.0665 1.0774 1.0640 1.0693 1.0842 1.0946 1.1024 1.0973 1.0855 1.0897 1.0914 0.0477 0.0838 0.1050 0.1091 0.3097 0.2052 0.2428 0.1664 0.4218 0.4317 0.6289 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -424.5425342 8.301E-10 1.482E-5 0.1771028 0.1851312 -424.357403 -424.3564588 -424.3975288 -8.3746393,5.716804,2.6578353,3.2107738,1.9779383,0.157194 C01 [X(C9H11O1)] -0.6617616 -0.4152495 -1.4960012 -0.9995484 0.044876 -0.0808255 -0.281805 -0.4380554 0.178859 -0.628506 0.6259161 -0.9684751 1.1600418 -0.7144171 0.9310075 -0.7148064 0.2660254 -0.3268941 1.0469667 -0.4538639 0.7277695 -1.1798429 0.1899524 -0.0925049 0.4782849 -0.7608986 0.8281243 0.3076367 0.2626614 -0.8579913 0.1539353 0.103188 -0.070799 0.2469705 0.1021547 0.1253621 -0.0203838 0.0073722 0.2487694 0.1190247 -0.0916945 0.094326 -0.2166372 0.2594219 0.0658485 0.015934 0.0820542 0.2009984 -0.0036099 0.0506021 -0.1390754 0.2130481 -0.106213 0.1800344 -0.2743747 0.2205456 -0.0239767 2.4438913 -0.584032 -0.4424765 -0.3447411 0.430803 -0.339263 -0.3746289 -0.3571129 0.6036939 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