Gaussian 16 GINC-EXP-8-55 CROIX O-n ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 37 37 478 (5D, 7F) def2TZVPP 60 60 C1[X(C9H12O)] C1[X(C9H12O)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 124.0957 0 1 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,9.3,10.1/rA:22C3C3CCCCC3CCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;s3;/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_18372815/Gau-2552450.inp" -scrdir="/scratch/croix/job_18372815/" mem=16GB nprocshared=8 chk=O_n.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-n Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 11 3 16 8 17 22 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 1.07 1.07 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 4 1 1 3 2 2 2 8 8 17 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 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 22 17 22 22 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 107.1261 107.1261 107.1261 107.1261 107.5001 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 11 11 2 2 2 11 11 11 1 1 1 16 16 16 2 2 2 17 17 17 22 22 22 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 2 2 3 3 3 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 3 3 8 8 8 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 22 8 17 22 7 9 14 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 118.962 -125.9374 -179.851 -57.4013 57.6993 98.1315 -18.2244 -144.7499 -24.3182 -140.674 92.8004 -139.4188 104.2253 -22.3003 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 540 A 478 A 714 540 560.3596973391 22 1.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00382 0.00578 0.01097 0.01337 0.01786 0.02016 0.02390 0.03295 0.04061 0.04442 0.04909 0.05065 0.05246 0.05378 0.05463 0.05651 0.05932 0.06319 0.06509 0.07135 0.07432 0.07971 0.08654 0.08966 0.09055 0.10070 0.10387 0.10830 0.12089 0.15337 0.15641 0.16224 0.16963 0.17145 0.21796 0.24299 0.26099 0.28101 0.28587 0.29307 0.30704 0.32084 0.33868 0.33955 0.34082 0.34277 0.34585 0.36648 0.37002 0.37164 0.37213 0.37234 0.37244 0.37271 0.37447 0.39030 0.42961 0.49856 0.91226 -3.58717404e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.51274 2.83494 2.05277 2.82515 2.05308 2.90483 2.07030 2.07172 2.89644 2.87898 2.06640 2.88779 2.06793 2.06514 2.84534 2.06046 2.07244 2.86037 2.29097 2.88929 2.06155 2.06662 2.06604 2.13351 2.09328 2.05600 2.15508 2.09236 2.03574 1.98767 1.91450 1.90354 1.92540 1.89110 1.83511 1.93575 1.91856 1.90402 1.90274 1.88960 1.91287 1.94458 1.89549 1.93147 1.91235 1.90944 1.86886 1.97921 1.95511 1.90155 1.89686 1.84972 1.87574 2.03561 2.12788 2.11964 1.94218 1.91486 1.90093 1.91008 1.85572 1.93964 1.90238 1.92309 1.92869 1.92469 1.90867 1.87631 -0.00551 3.13797 -3.11587 0.02761 -1.65446 0.45102 2.54894 1.45654 -2.72117 -0.62325 0.10678 2.27417 -2.00779 -3.03664 -0.86925 1.13198 1.47107 -0.64534 -2.77195 -0.69044 -2.80685 1.34973 -2.69064 1.47614 -0.65047 1.10154 -3.07374 -1.02706 -1.01328 1.09462 3.14130 -3.09320 -0.98530 1.06138 -0.98352 -3.09774 1.11442 1.14176 -0.97246 -3.04349 -3.07606 1.09290 -0.97813 0.80476 2.95972 -1.25055 -1.29323 0.86173 2.93465 2.94606 -1.18217 0.89075 -0.74607 2.40643 -2.93262 0.21988 1.33913 -1.79155 -1.26276 0.85645 2.95288 1.86798 -2.29600 -0.19957 1.09555 -3.07439 -1.01468 -1.04007 1.07318 3.13289 -3.08435 -0.97110 1.08861 -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 0.00001 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 0.00001 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 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00005 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00006 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00006 -0.00000 -0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00008 0.00004 0.00002 -0.00002 0.00002 0.00013 0.00000 -0.00001 -0.00001 -0.00016 0.00004 0.00005 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00006 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00005 0.00008 -0.00002 0.00002 -0.00011 -0.00011 -0.00013 -0.00004 -0.00005 -0.00006 0.00007 0.00004 0.00005 0.00004 0.00001 0.00002 -0.00007 -0.00011 -0.00010 -0.00005 -0.00010 -0.00008 -0.00005 -0.00009 -0.00008 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00005 0.00005 0.00005 0.00011 0.00010 0.00011 0.00010 0.00009 0.00010 -0.00023 -0.00013 -0.00009 -0.00015 -0.00006 -0.00002 -0.00018 -0.00008 -0.00004 0.00044 0.00056 0.00035 0.00047 0.00039 0.00052 -0.00037 -0.00038 -0.00035 -0.00049 -0.00050 -0.00047 0.00006 0.00004 0.00005 0.00007 0.00004 0.00005 0.00005 0.00003 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00004 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00003 -0.00002 0.00004 0.00003 -0.00000 0.00002 -0.00003 -0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00000 0.00004 0.00005 0.00002 0.00005 0.00006 0.00003 0.00007 0.00007 0.00004 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00004 0.00004 -0.00002 -0.00006 0.00003 -0.00003 -0.00005 0.00003 -0.00002 0.00001 0.00004 -0.00007 -0.00004 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00007 0.00002 0.00002 0.00001 0.00000 0.00017 0.00003 -0.00002 0.00001 -0.00020 -0.00002 0.00003 -0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00008 -0.00004 -0.00002 -0.00010 -0.00013 -0.00012 -0.00001 -0.00003 -0.00002 0.00006 0.00005 0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00008 -0.00009 -0.00004 -0.00007 -0.00009 -0.00004 -0.00007 -0.00008 0.00005 0.00005 0.00002 0.00005 0.00004 0.00001 0.00007 0.00006 0.00003 0.00009 0.00008 0.00010 0.00010 0.00009 0.00011 0.00008 0.00008 0.00009 -0.00027 -0.00009 -0.00011 -0.00021 -0.00003 -0.00005 -0.00022 -0.00005 -0.00007 0.00046 0.00061 0.00028 0.00043 0.00040 0.00055 -0.00036 -0.00037 -0.00033 -0.00051 -0.00052 -0.00048 0.00001 0.00001 -0.00000 0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 2.51274 2.83496 2.05277 2.82514 2.05308 2.90482 2.07030 2.07172 2.89644 2.87900 2.06640 2.88774 2.06793 2.06514 2.84534 2.06046 2.07247 2.86040 2.29096 2.88928 2.06155 2.06663 2.06604 2.13352 2.09328 2.05598 2.15508 2.09237 2.03574 1.98766 1.91450 1.90354 1.92541 1.89111 1.83510 1.93577 1.91857 1.90402 1.90270 1.88960 1.91288 1.94459 1.89542 1.93149 1.91237 1.90945 1.86886 1.97938 1.95514 1.90153 1.89687 1.84952 1.87572 2.03565 2.12787 2.11961 1.94214 1.91485 1.90094 1.91013 1.85570 1.93965 1.90240 1.92307 1.92869 1.92469 1.90866 1.87630 -0.00545 3.13805 -3.11591 0.02759 -1.65456 0.45089 2.54882 1.45653 -2.72120 -0.62328 0.10683 2.27422 -2.00775 -3.03661 -0.86922 1.13200 1.47102 -0.64542 -2.77204 -0.69048 -2.80692 1.34964 -2.69067 1.47607 -0.65056 1.10159 -3.07370 -1.02704 -1.01323 1.09466 3.14132 -3.09313 -0.98524 1.06142 -0.98343 -3.09766 1.11451 1.14186 -0.97237 -3.04339 -3.07598 1.09298 -0.97804 0.80450 2.95962 -1.25066 -1.29343 0.86169 2.93460 2.94584 -1.18222 0.89068 -0.74562 2.40704 -2.93233 0.22032 1.33953 -1.79100 -1.26312 0.85608 2.95255 1.86747 -2.29652 -0.20005 1.09556 -3.07438 -1.01468 -1.04003 1.07321 3.13291 -3.08433 -0.97109 1.08862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001008 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.414971e-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 R23 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 11 3 16 8 17 22 5 9 13 6 12 19 7 15 18 8 10 9 14 20 21 1.3297 1.5002 1.0863 1.495 1.0864 1.5372 1.0956 1.0963 1.5327 1.5235 1.0935 1.5282 1.0943 1.0928 1.5057 1.0903 1.0967 1.5136 1.2123 1.5289 1.0909 1.0936 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 4 1 1 3 2 2 2 8 8 17 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 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 22 17 22 22 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 21 122.2411 119.9358 117.7999 123.4767 119.8836 116.6395 113.8852 109.6928 109.0645 110.3175 108.3521 105.144 110.9102 109.9254 109.0924 109.019 108.2659 109.5995 111.416 108.6033 110.6653 109.5695 109.403 107.0779 113.4004 112.0194 108.9509 108.682 105.9812 107.472 116.6319 121.9184 121.4467 111.2787 109.7136 108.9154 109.4395 106.3247 111.1332 108.9985 110.1849 110.5056 110.2765 109.3587 107.5044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4 4 11 11 2 2 2 11 11 11 1 1 1 16 16 16 2 2 2 17 17 17 22 22 22 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 2 2 3 3 3 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 3 3 8 8 8 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 22 8 17 22 7 9 14 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 -0.3155 179.7924 -178.526 1.5819 -94.7934 25.8417 146.0433 83.4536 -155.9114 -35.7098 6.118 130.3002 -115.0377 -173.9867 -49.8045 64.8575 84.2862 -36.9754 -158.8211 -39.559 -160.8206 77.3337 -154.1621 84.5763 -37.2694 63.1137 -176.1125 -58.8461 -58.0568 62.717 179.9834 -177.2273 -56.4535 60.8129 -56.3514 -177.4875 63.8513 65.418 -55.7181 -174.3793 -176.2452 62.6187 -56.0425 46.1095 169.5792 -71.6512 -74.0965 49.3732 168.1428 168.7968 -67.7335 51.0361 -42.7468 137.8781 -168.0265 12.5984 76.7267 -102.6483 -72.3509 49.0707 169.1875 107.0274 -131.551 -11.4343 62.7701 -176.1497 -58.137 -59.5917 61.4884 179.5011 -176.7201 -55.6399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,9.3,10.1/rA:22C3C3CCCCC3CCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;s3;/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 3.102548 1.985572 1.070000 3.532053 3.406204 2.800690 2.184863 2.095043 3.293413 2.670783 4.008170 4.414665 4.623426 2.714446 3.757600 2.416258 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 2.603235 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 3.554176 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 4.073331 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 3.786328 4.574698 4.073446 1.741585 0.000000 3.141790 1.985572 1.070000 3.675039 4.210205 3.977649 3.158618 2.095043 3.056314 3.728484 4.059904 5.196018 4.623233 2.319411 4.952771 2.418054 1.725793 4.083948 4.480383 3.963842 3.034793 0.000000 C9H12O 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,9.3,10.1/rA:22C3C3CCCCC3CCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2333597 1.4295606 1.2165523 -19.18226 -10.30001 -10.22061 -10.21905 -10.21781 -10.21283 -10.20749 -10.20397 -10.19996 -10.19223 -1.05309 -0.90353 -0.83224 -0.78754 -0.77380 -0.67468 -0.64573 -0.61427 -0.56323 -0.52947 -0.50772 -0.47997 -0.47370 -0.46638 -0.44307 -0.43474 -0.41871 -0.41000 -0.39898 -0.37943 -0.36372 -0.34311 -0.33459 -0.32117 -0.29887 -0.24410 -0.23250 -0.00922 0.02131 0.04048 0.07509 0.07852 0.08849 0.10301 0.10923 0.11408 0.12257 0.13238 0.14034 0.15313 0.16063 0.17253 0.18510 0.19481 0.19890 0.20908 0.22142 0.23308 0.23892 0.24462 0.24656 0.26182 0.26673 0.28890 0.30429 0.30925 0.32853 0.33570 0.36063 0.36331 0.37311 0.37779 0.38303 0.39106 0.39638 0.40095 0.40656 0.40992 0.41474 0.42805 0.43161 0.43729 0.43945 0.44453 0.45258 0.46722 0.46914 0.48164 0.48497 0.48979 0.49525 0.50088 0.50649 0.51958 0.52449 0.53417 0.55177 0.56303 0.56656 0.58054 0.59278 0.60179 0.60990 0.63847 0.65641 0.67267 0.68887 0.69655 0.73429 0.74572 0.75419 0.76961 0.78481 0.79646 0.80519 0.82025 0.83575 0.84502 0.85385 0.86964 0.87687 0.88905 0.90149 0.91274 0.92369 0.93721 0.94600 0.95860 0.97176 0.98288 0.99486 1.01488 1.02192 1.03422 1.05622 1.07141 1.07740 1.08813 1.10189 1.10896 1.11435 1.11976 1.13956 1.14454 1.15449 1.15611 1.17343 1.18521 1.20552 1.21594 1.21798 1.23022 1.24492 1.25313 1.26295 1.27595 1.28986 1.29979 1.31796 1.32732 1.34260 1.34325 1.35480 1.38103 1.38972 1.40689 1.41552 1.42385 1.43278 1.44471 1.46099 1.46843 1.47174 1.48747 1.49529 1.50848 1.52795 1.53761 1.54961 1.55904 1.56435 1.57129 1.58988 1.60875 1.61337 1.62888 1.64100 1.65668 1.67676 1.68329 1.70799 1.71010 1.72523 1.75670 1.76979 1.77760 1.80408 1.81917 1.84241 1.85860 1.87195 1.89184 1.92282 1.93467 1.97408 1.98962 2.00799 2.01798 2.03068 2.08359 2.09201 2.10477 2.11458 2.16710 2.18507 2.21955 2.23540 2.26366 2.29546 2.33193 2.33763 2.37707 2.38421 2.39784 2.42404 2.43562 2.44556 2.46021 2.48695 2.52042 2.53810 2.55570 2.56334 2.57700 2.59748 2.62236 2.63782 2.66279 2.66948 2.68302 2.71389 2.72749 2.72987 2.74980 2.76402 2.77828 2.79061 2.80337 2.81811 2.83849 2.86133 2.86617 2.87809 2.89433 2.91290 2.92236 2.94249 2.95315 2.96379 2.96738 2.98502 2.98854 3.00580 3.02335 3.03566 3.04703 3.05115 3.06701 3.07891 3.08090 3.10537 3.11228 3.12696 3.14150 3.14810 3.15741 3.16708 3.17670 3.19847 3.20736 3.21663 3.22199 3.22741 3.23829 3.26980 3.27883 3.28201 3.29674 3.31234 3.32297 3.34118 3.35130 3.35786 3.37444 3.40182 3.40492 3.40958 3.42303 3.43964 3.45224 3.45963 3.48033 3.49220 3.50184 3.51477 3.51683 3.52642 3.53958 3.57062 3.57675 3.58807 3.61798 3.62518 3.62962 3.64636 3.66233 3.67428 3.68217 3.70517 3.71388 3.72519 3.72708 3.74576 3.76305 3.77154 3.78422 3.80007 3.82634 3.83343 3.84218 3.85851 3.86634 3.88929 3.89250 3.90270 3.90599 3.92728 3.94110 3.95666 3.96968 3.97917 3.99040 4.00338 4.01559 4.03363 4.03758 4.04699 4.05619 4.07446 4.07872 4.09640 4.10404 4.11974 4.14674 4.16040 4.16262 4.18220 4.19303 4.20776 4.21686 4.23203 4.23874 4.25360 4.27145 4.27914 4.28800 4.30615 4.30932 4.32445 4.33041 4.34465 4.36876 4.38086 4.39337 4.40352 4.42649 4.43462 4.45288 4.45597 4.46902 4.48378 4.51203 4.51570 4.53374 4.55145 4.56983 4.58230 4.60492 4.61703 4.63092 4.63605 4.64790 4.67558 4.67885 4.69898 4.71377 4.72851 4.75096 4.75394 4.78606 4.80979 4.84004 4.84417 4.87724 4.90423 4.92150 4.92565 4.94955 4.95589 4.98304 4.98964 5.02006 5.02997 5.05035 5.05879 5.08170 5.08924 5.10081 5.14587 5.15510 5.17411 5.18050 5.21683 5.22467 5.22972 5.26450 5.28448 5.31547 5.32183 5.33383 5.35992 5.38085 5.40521 5.43204 5.48495 5.49715 5.52442 5.54548 5.55362 5.55877 5.57426 5.60577 5.61371 5.61685 5.64223 5.67241 5.69815 5.70599 5.74648 5.76435 5.78564 5.79264 5.80287 5.83649 5.86020 5.87876 5.92738 5.95411 6.06080 6.16296 6.23689 6.41491 6.48470 6.64673 6.66955 6.92728 7.09992 7.13483 22.97866 23.31604 23.37008 23.38744 23.45847 23.57390 23.79618 23.87893 24.05260 44.10960 1-A. 3.4536 1.2314 0.2057 3.6723 -74.5810 -56.0801 -57.2983 -0.2138 -1.4522 0.5008 -11.9279 6.5730 5.3549 -0.2138 -1.4522 0.5008 36.0188 1.3637 -1.1873 -5.6283 10.1388 1.8680 -2.7555 -1.1030 0.4035 2.0745 -881.6502 -467.9979 -309.1382 9.4352 -16.2757 -3.7656 2.8980 1.3966 0.5648 -209.2192 -173.5184 -126.0867 4.1224 -1.2718 0.1494 0 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:1.3,2.3,9.3,10.1/rA:22C3C3CCCCC3CCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.329687 0.000000 2.489204 1.495005 0.000000 1.500188 2.479314 2.954743 0.000000 2.498229 3.344069 3.665976 1.532731 0.000000 3.013510 3.278693 3.199543 2.528835 1.528154 0.000000 3.424993 3.274131 2.518485 2.902603 2.535742 1.505687 0.000000 2.869333 2.541446 1.537172 2.485016 2.966621 2.569323 1.513641 0.000000 2.475760 2.804085 2.507219 1.523492 2.488419 2.936629 2.483791 1.528947 0.000000 4.622506 4.342461 3.361620 4.082681 3.570552 2.380557 1.212332 2.382341 3.489344 0.000000 1.086280 2.095157 3.472573 2.225002 3.030148 3.724625 4.394320 3.952822 3.445057 5.588168 0.000000 3.432601 4.292084 4.417845 2.148698 1.094300 2.157080 2.899181 3.398779 2.727093 3.727506 3.962860 0.000000 2.125899 3.294124 3.914474 1.093493 2.143740 3.460478 3.914550 3.438879 2.152767 5.054281 2.443240 2.431520 0.000000 3.889511 3.434436 2.154124 3.447475 3.923649 3.449922 2.099883 1.090926 2.174978 2.461538 4.975215 4.167907 4.292643 0.000000 4.049673 4.333137 4.192319 3.482517 2.184838 1.090349 2.123133 3.471352 3.866550 2.506151 4.659064 2.456352 4.296815 4.198470 0.000000 2.094746 1.086441 2.207245 3.467542 4.269292 4.125902 4.190949 3.523784 3.871229 5.176049 2.413222 5.275361 4.175160 4.324124 5.117799 0.000000 3.243710 2.130521 1.095555 3.796596 4.185599 3.336897 2.626024 2.175459 3.441164 3.192080 4.130040 4.974290 4.825988 2.610374 4.174683 2.498544 0.000000 2.760543 2.811756 2.980502 2.855359 2.150933 1.096689 2.092626 2.910000 3.453791 2.939597 3.345715 3.049375 3.827239 3.860092 1.763413 3.441392 2.922418 0.000000 2.747369 3.748131 4.387657 2.173887 1.092826 2.153859 3.458679 3.944142 3.449231 4.452841 2.887292 1.759020 2.490167 4.952206 2.566049 4.498145 4.836133 2.417507 0.000000 3.428349 3.870719 3.463569 2.160276 2.690609 3.228815 2.740089 2.166235 1.093610 3.522549 4.317908 2.471144 2.506871 2.491039 3.939920 4.947739 4.295459 4.007588 3.705665 0.000000 2.758668 2.964456 2.718379 2.164087 3.448267 3.966565 3.432542 2.154342 1.093300 4.376708 3.637600 3.698892 2.469643 2.519066 4.936910 3.909790 3.775981 4.344760 4.300717 1.763672 0.000000 3.157015 2.123115 1.096306 3.643040 4.589336 4.248116 3.409825 2.150810 2.936350 4.115701 4.073382 5.260762 4.452857 2.332022 5.237218 2.576497 1.740595 4.076246 5.339150 3.865330 2.745520 0.000000 C9H12O 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,9.3,10.1/rA:22C3C3CCCCC3CCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0371496 1.4494239 1.1588459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 0.020735969 0.000993766 0.050514557 -0.105776672 0.030196637 -0.068436665 0.042577664 -0.033924935 0.032312040 -0.009729880 0.012772121 0.033050928 -0.108271909 -0.009777765 -0.060932662 0.104614914 0.010846770 0.017121315 0.020662965 -0.040359141 0.035404765 0.019300803 0.008612766 -0.025262778 -0.002524908 -0.001027106 -0.003743434 -0.025746197 0.004890794 -0.011769163 0.004749930 -0.001860161 0.003331086 -0.006626506 -0.002000174 -0.019484636 0.003637476 0.007279647 0.001961658 -0.000236033 0.009524175 0.000764910 0.020610067 0.001635185 -0.007628780 0.000434341 -0.006617525 -0.002746496 0.016362685 0.011267778 0.011306993 0.017862756 0.014148944 0.005318422 -0.011355338 0.011366412 -0.010970845 0.003704989 -0.014810996 -0.009239007 -0.010381555 -0.010450610 0.008017314 0.005394438 -0.002706581 0.021110476 0.108271909 0.030387824 7 -425.090948916 PT38147.800S Thu Jan 5 14:35:11 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 22 C C C C C C C C C O H H H H H H H H H H H H -0.284137 -0.242815 -0.131614 0.199240 -0.213646 -0.099437 0.048937 0.217787 -0.230263 -0.362370 0.132013 0.089958 0.074292 0.063181 0.105328 0.117375 0.084301 0.106197 0.080894 0.075490 0.073417 0.095872 -0.00000 -19.18680 -10.29921 -10.22372 -10.22275 -10.22259 -10.21794 -10.21636 -10.21516 -10.21436 -10.21245 -1.06560 -0.88422 -0.80415 -0.78099 -0.75554 -0.67828 -0.63621 -0.60765 -0.56361 -0.51985 -0.48768 -0.47494 -0.46668 -0.45137 -0.44289 -0.42916 -0.41424 -0.40371 -0.39582 -0.37452 -0.37026 -0.35207 -0.33535 -0.31926 -0.30890 -0.25737 -0.24918 -0.00689 0.02007 0.04662 0.07479 0.08412 0.08858 0.10057 0.10889 0.11390 0.11913 0.12855 0.13613 0.15155 0.16178 0.16433 0.17712 0.19306 0.19821 0.20567 0.21961 0.22452 0.22691 0.23423 0.24158 0.25674 0.26390 0.27444 0.29505 0.29847 0.30799 0.33048 0.34087 0.35210 0.36018 0.37226 0.38186 0.38668 0.38959 0.39360 0.40983 0.41166 0.41623 0.42210 0.42707 0.42790 0.43959 0.44257 0.44714 0.45065 0.45388 0.46158 0.47396 0.47678 0.48066 0.48868 0.48997 0.49837 0.50999 0.52561 0.53118 0.54569 0.57408 0.58077 0.59191 0.60998 0.62393 0.62671 0.63422 0.67146 0.68109 0.68728 0.69760 0.72539 0.73414 0.75539 0.75859 0.78016 0.78535 0.81666 0.82993 0.84039 0.84530 0.85864 0.86354 0.88317 0.89494 0.90096 0.90912 0.92800 0.93204 0.95553 0.96881 0.97260 0.97867 0.99399 1.01180 1.01710 1.02263 1.04200 1.06799 1.08000 1.08788 1.10195 1.10565 1.11620 1.12733 1.13577 1.14629 1.15571 1.17651 1.18571 1.19702 1.20579 1.21035 1.22585 1.23291 1.24527 1.25231 1.26807 1.27218 1.28868 1.30094 1.30897 1.32326 1.33672 1.36643 1.36786 1.37972 1.40467 1.41265 1.41876 1.42161 1.43060 1.43286 1.44674 1.45358 1.46611 1.47791 1.48410 1.49996 1.50383 1.51812 1.53533 1.53640 1.55146 1.56059 1.56728 1.58281 1.60669 1.62641 1.63080 1.63807 1.64462 1.67674 1.69785 1.72002 1.72534 1.74273 1.76473 1.78185 1.79663 1.81037 1.83960 1.85379 1.86936 1.89032 1.90664 1.92575 1.93012 1.98858 2.00350 2.04124 2.06466 2.09851 2.10932 2.12644 2.13333 2.14898 2.16497 2.20978 2.22785 2.26276 2.29523 2.31375 2.33664 2.35126 2.36663 2.38231 2.40569 2.43765 2.46627 2.47777 2.49294 2.50965 2.52829 2.54591 2.55009 2.56440 2.58680 2.59272 2.60283 2.61912 2.65616 2.66159 2.68077 2.70525 2.73004 2.74995 2.75602 2.77300 2.77948 2.80628 2.81931 2.82687 2.85063 2.85819 2.87886 2.88428 2.89446 2.91619 2.91966 2.92935 2.94688 2.96791 2.98702 3.00093 3.02063 3.02659 3.03553 3.04130 3.05473 3.06418 3.08019 3.09008 3.09646 3.10700 3.13069 3.13824 3.14259 3.15649 3.16708 3.17866 3.18120 3.19933 3.20286 3.21227 3.22878 3.23452 3.24336 3.25547 3.27007 3.28279 3.29982 3.30877 3.31696 3.31933 3.34391 3.35660 3.36597 3.37984 3.38989 3.40483 3.42033 3.42922 3.43843 3.45602 3.47264 3.49009 3.50255 3.50544 3.52557 3.53672 3.55635 3.56290 3.58045 3.58750 3.59564 3.59786 3.60577 3.61917 3.63669 3.64376 3.66110 3.67176 3.67711 3.69229 3.72350 3.73604 3.74243 3.75689 3.76699 3.77401 3.78776 3.81341 3.81636 3.82532 3.84144 3.84883 3.87358 3.87777 3.89477 3.91384 3.92406 3.93993 3.94520 3.94798 3.95839 3.99076 3.99222 3.99983 4.01774 4.03297 4.03883 4.06060 4.07426 4.08554 4.10043 4.10461 4.12364 4.13604 4.15055 4.16662 4.17244 4.18560 4.19079 4.20315 4.22822 4.23321 4.24100 4.25527 4.27217 4.28570 4.28603 4.29800 4.31759 4.32752 4.33646 4.34307 4.36493 4.37409 4.38353 4.39464 4.41958 4.43777 4.44643 4.47538 4.48050 4.49367 4.51729 4.53729 4.55078 4.56234 4.59744 4.60220 4.61041 4.63205 4.64729 4.65013 4.66831 4.68933 4.71648 4.73673 4.75820 4.76449 4.78823 4.80577 4.82150 4.83370 4.86300 4.88398 4.88702 4.90990 4.91754 4.93604 4.93821 4.96775 4.97766 4.98764 5.01804 5.02951 5.03392 5.07572 5.07865 5.09266 5.12509 5.14616 5.18168 5.18506 5.20758 5.21555 5.22798 5.25338 5.27278 5.28244 5.32267 5.36146 5.36803 5.39648 5.40584 5.42145 5.45034 5.45642 5.47604 5.48995 5.52276 5.54762 5.56027 5.58580 5.59508 5.61422 5.62805 5.63620 5.66225 5.68062 5.69295 5.76181 5.76574 5.78001 5.80208 5.83685 5.87349 5.89483 6.22322 6.25439 6.42143 6.45702 6.63185 6.65635 6.87025 7.12226 7.15098 22.89490 23.27897 23.28545 23.43613 23.51965 23.55987 23.60075 23.63847 23.70661 44.06594 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 22 C C C C C C C C C O H H H H H H H H H H H H -0.269304 -0.219023 -0.101175 0.156244 -0.161975 -0.108864 0.064673 0.150630 -0.213127 -0.326536 0.117551 0.079547 0.068980 0.050936 0.079482 0.115123 0.089381 0.096724 0.076967 0.080119 0.082284 0.091364 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6291 0.8329 0.2179 3.7298 -73.0358 -55.9140 -58.0080 -1.9255 -1.0497 0.3765 -10.7165 6.4053 4.3113 -1.9255 -1.0497 0.3765 31.1908 -3.1865 1.0940 -0.0679 10.6776 -0.9874 -2.4901 -1.3156 -0.6988 1.3202 -865.5469 -542.7970 -310.9071 -6.3353 -14.3216 -0.6654 -0.7738 0.9048 2.8046 -212.4670 -169.2920 -135.8606 1.6834 -1.1471 -1.5063 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -425.0909489 3.842E-9 5.995E-6 -7.6057431,2.8324943,4.7732489,2.0605455,1.5427928,0.0004106 C01 [X(C9H12O1)] -1.4390775 0.287012 0.0005773 0.000004062 0.000005126 0.000004570 0.000002224 -0.000000153 -0.000000352 0.000000933 -0.000002480 -0.000008059 -0.000007633 -0.000000729 -0.000001685 0.000004903 0.000011933 0.000004612 -0.000010221 -0.000023185 -0.000023637 0.000011139 0.000007814 -0.000004594 0.000000178 0.000000461 0.000009431 0.000002477 0.000000158 0.000003993 -0.000007246 0.000003048 -0.000001512 -0.000001469 -0.000002326 0.000002725 -0.000007196 -0.000004793 0.000002246 -0.000003048 -0.000002601 0.000005054 0.000003906 0.000000668 -0.000001571 -0.000004729 0.000002172 -0.000003883 0.000002998 0.000001216 0.000001310 0.000005482 0.000003802 -0.000001720 -0.000001223 0.000001244 0.000005468 -0.000004823 -0.000002390 -0.000000460 0.000000835 -0.000001335 0.000001222 0.000002421 -0.000000883 0.000003883 0.000006028 0.000003233 0.000002957 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,9.3,10.1/rA:22C3C3CCCCC3CCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-8-55 CROIX O-n ES64L-G16RevC.01 60 C1[X(C9H12O)] 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,9.3,10.1/rA:22C3C3CCCCC3CCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; O-n 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 R22 R23 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 11 3 16 8 17 22 5 9 13 6 12 19 7 15 18 8 10 9 14 20 21 1.3297 1.5002 1.0863 1.495 1.0864 1.5372 1.0956 1.0963 1.5327 1.5235 1.0935 1.5282 1.0943 1.0928 1.5057 1.0903 1.0967 1.5136 1.2123 1.5289 1.0909 1.0936 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 4 1 1 3 2 2 2 8 8 17 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 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 22 17 22 22 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 21 122.2411 119.9358 117.7999 123.4767 119.8836 116.6395 113.8852 109.6928 109.0645 110.3175 108.3521 105.144 110.9102 109.9254 109.0924 109.019 108.2659 109.5995 111.416 108.6033 110.6653 109.5695 109.403 107.0779 113.4004 112.0194 108.9509 108.682 105.9812 107.472 116.6319 121.9184 121.4467 111.2787 109.7136 108.9154 109.4395 106.3247 111.1332 108.9985 110.1849 110.5056 110.2765 109.3587 107.5044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 11 11 2 2 2 11 11 11 1 1 1 16 16 16 2 2 2 17 17 17 22 22 22 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 2 2 3 3 3 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 3 3 8 8 8 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 22 8 17 22 7 9 14 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 -0.3155 179.7924 -178.526 1.5819 -94.7934 25.8417 146.0433 83.4536 -155.9114 -35.7098 6.118 130.3002 -115.0377 -173.9867 -49.8045 64.8575 84.2862 -36.9754 -158.8211 -39.559 -160.8206 77.3337 -154.1621 84.5763 -37.2694 63.1137 -176.1125 -58.8461 -58.0568 62.717 179.9834 -177.2273 -56.4535 60.8129 -56.3514 -177.4875 63.8513 65.418 -55.7181 -174.3793 -176.2452 62.6187 -56.0425 46.1095 169.5792 -71.6512 -74.0965 49.3732 168.1428 168.7968 -67.7335 51.0361 -42.7468 137.8781 -168.0265 12.5984 76.7267 -102.6483 -72.3509 49.0707 169.1875 107.0274 -131.551 -11.4343 62.7701 -176.1497 -58.137 -59.5917 61.4884 179.5011 -176.7201 -55.6399 62.3728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00169 0.00392 0.00580 0.00910 0.01145 0.01496 0.01757 0.01901 0.02957 0.03496 0.03618 0.03739 0.03831 0.03964 0.04060 0.04215 0.04267 0.04570 0.04796 0.06001 0.06078 0.06534 0.06719 0.06813 0.07357 0.07576 0.07847 0.08114 0.09353 0.09675 0.11197 0.11921 0.14431 0.16385 0.17706 0.19316 0.20552 0.23035 0.23790 0.24426 0.25881 0.26903 0.27428 0.29087 0.30388 0.31387 0.32626 0.33134 0.33235 0.33301 0.33420 0.33657 0.33843 0.33943 0.34191 0.34520 0.35451 0.35482 0.57304 0.84105 Angle between quadratic step and forces= 70.53 degrees. 1 2 0.00017255 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.51274 2.83494 2.05277 2.82515 2.05308 2.90483 2.07030 2.07172 2.89644 2.87898 2.06640 2.88779 2.06793 2.06514 2.84534 2.06046 2.07244 2.86037 2.29097 2.88929 2.06155 2.06662 2.06604 2.13351 2.09328 2.05600 2.15508 2.09236 2.03574 1.98767 1.91450 1.90354 1.92540 1.89110 1.83511 1.93575 1.91856 1.90402 1.90274 1.88960 1.91287 1.94458 1.89549 1.93147 1.91235 1.90944 1.86886 1.97921 1.95511 1.90155 1.89686 1.84972 1.87574 2.03561 2.12788 2.11964 1.94218 1.91486 1.90093 1.91008 1.85572 1.93964 1.90238 1.92309 1.92869 1.92469 1.90867 1.87631 -0.00551 3.13797 -3.11587 0.02761 -1.65446 0.45102 2.54894 1.45654 -2.72117 -0.62325 0.10678 2.27417 -2.00779 -3.03664 -0.86925 1.13198 1.47107 -0.64534 -2.77195 -0.69044 -2.80685 1.34973 -2.69064 1.47614 -0.65047 1.10154 -3.07374 -1.02706 -1.01328 1.09462 3.14130 -3.09320 -0.98530 1.06138 -0.98352 -3.09774 1.11442 1.14176 -0.97246 -3.04349 -3.07606 1.09290 -0.97813 0.80476 2.95972 -1.25055 -1.29323 0.86173 2.93465 2.94606 -1.18217 0.89075 -0.74607 2.40643 -2.93262 0.21988 1.33913 -1.79155 -1.26276 0.85645 2.95288 1.86798 -2.29600 -0.19957 1.09555 -3.07439 -1.01468 -1.04007 1.07318 3.13289 -3.08435 -0.97110 1.08861 -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 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00004 0.00001 -0.00000 0.00001 -0.00006 0.00002 0.00002 0.00001 -0.00000 0.00019 0.00006 -0.00002 0.00003 -0.00023 -0.00006 0.00003 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00006 -0.00002 -0.00002 -0.00011 -0.00014 -0.00013 -0.00004 -0.00007 -0.00006 0.00007 0.00006 0.00004 0.00006 0.00005 0.00003 -0.00005 -0.00009 -0.00011 -0.00004 -0.00008 -0.00010 -0.00004 -0.00007 -0.00009 0.00007 0.00006 0.00003 0.00006 0.00005 0.00002 0.00008 0.00007 0.00004 0.00011 0.00012 0.00014 0.00012 0.00013 0.00015 0.00011 0.00012 0.00013 -0.00030 -0.00006 -0.00012 -0.00024 -0.00001 -0.00006 -0.00026 -0.00003 -0.00008 0.00049 0.00068 0.00026 0.00044 0.00043 0.00062 -0.00040 -0.00039 -0.00036 -0.00058 -0.00058 -0.00054 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00004 0.00001 -0.00000 0.00001 -0.00006 0.00002 0.00002 0.00001 -0.00000 0.00019 0.00006 -0.00002 0.00003 -0.00023 -0.00006 0.00003 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00006 -0.00002 -0.00002 -0.00011 -0.00014 -0.00013 -0.00004 -0.00007 -0.00006 0.00007 0.00006 0.00004 0.00006 0.00005 0.00003 -0.00005 -0.00009 -0.00011 -0.00004 -0.00008 -0.00010 -0.00004 -0.00007 -0.00009 0.00007 0.00006 0.00003 0.00006 0.00005 0.00002 0.00008 0.00007 0.00004 0.00011 0.00012 0.00014 0.00012 0.00013 0.00015 0.00011 0.00012 0.00013 -0.00030 -0.00006 -0.00012 -0.00024 -0.00001 -0.00006 -0.00026 -0.00003 -0.00008 0.00049 0.00068 0.00026 0.00044 0.00043 0.00062 -0.00040 -0.00039 -0.00036 -0.00058 -0.00058 -0.00054 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00001 2.51274 2.83495 2.05277 2.82514 2.05308 2.90482 2.07031 2.07172 2.89644 2.87900 2.06640 2.88773 2.06793 2.06514 2.84534 2.06046 2.07248 2.86040 2.29096 2.88928 2.06155 2.06663 2.06604 2.13353 2.09328 2.05597 2.15507 2.09237 2.03574 1.98766 1.91450 1.90354 1.92540 1.89113 1.83509 1.93577 1.91858 1.90402 1.90270 1.88961 1.91287 1.94459 1.89543 1.93149 1.91237 1.90945 1.86886 1.97940 1.95516 1.90153 1.89689 1.84949 1.87568 2.03565 2.12787 2.11962 1.94213 1.91487 1.90093 1.91013 1.85570 1.93965 1.90240 1.92307 1.92870 1.92468 1.90868 1.87630 -0.00546 3.13803 -3.11589 0.02759 -1.65457 0.45089 2.54880 1.45650 -2.72123 -0.62332 0.10685 2.27423 -2.00775 -3.03658 -0.86920 1.13201 1.47102 -0.64543 -2.77206 -0.69048 -2.80693 1.34963 -2.69067 1.47606 -0.65056 1.10161 -3.07368 -1.02702 -1.01322 1.09467 3.14133 -3.09312 -0.98523 1.06143 -0.98341 -3.09762 1.11455 1.14188 -0.97233 -3.04335 -3.07595 1.09302 -0.97799 0.80446 2.95965 -1.25067 -1.29347 0.86171 2.93458 2.94580 -1.18220 0.89067 -0.74558 2.40710 -2.93236 0.22033 1.33956 -1.79094 -1.26316 0.85605 2.95252 1.86740 -2.29657 -0.20011 1.09555 -3.07441 -1.01471 -1.04004 1.07318 3.13289 -3.08433 -0.97110 1.08860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001109 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.531228e-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 R23 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 2 4 11 3 16 8 17 22 5 9 13 6 12 19 7 15 18 8 10 9 14 20 21 1.3297 1.5002 1.0863 1.495 1.0864 1.5372 1.0956 1.0963 1.5327 1.5235 1.0935 1.5282 1.0943 1.0928 1.5057 1.0903 1.0967 1.5136 1.2123 1.5289 1.0909 1.0936 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 4 1 1 3 2 2 2 8 8 17 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 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 22 17 22 22 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 21 122.2411 119.9358 117.7999 123.4767 119.8836 116.6395 113.8852 109.6928 109.0645 110.3175 108.3521 105.144 110.9102 109.9254 109.0924 109.019 108.2659 109.5995 111.416 108.6033 110.6653 109.5695 109.403 107.0779 113.4004 112.0194 108.9509 108.682 105.9812 107.472 116.6319 121.9184 121.4467 111.2787 109.7136 108.9154 109.4395 106.3247 111.1332 108.9985 110.1849 110.5056 110.2765 109.3587 107.5044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4 4 11 11 2 2 2 11 11 11 1 1 1 16 16 16 2 2 2 17 17 17 22 22 22 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 2 2 3 3 3 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 3 3 8 8 8 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 22 8 17 22 7 9 14 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 -0.3155 179.7924 -178.526 1.5819 -94.7934 25.8417 146.0433 83.4536 -155.9114 -35.7098 6.118 130.3002 -115.0377 -173.9867 -49.8045 64.8575 84.2862 -36.9754 -158.8211 -39.559 -160.8206 77.3337 -154.1621 84.5763 -37.2694 63.1137 -176.1125 -58.8461 -58.0568 62.717 179.9834 -177.2273 -56.4535 60.8129 -56.3514 -177.4875 63.8513 65.418 -55.7181 -174.3793 -176.2452 62.6187 -56.0425 46.1095 169.5792 -71.6512 -74.0965 49.3732 168.1428 168.7968 -67.7335 51.0361 -42.7468 137.8781 -168.0265 12.5984 76.7267 -102.6483 -72.3509 49.0707 169.1875 107.0274 -131.551 -11.4343 62.7701 -176.1497 -58.137 -59.5917 61.4884 179.5011 -176.7201 -55.6399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 540 A 478 A 478 714 540 37 37 549.5756501365 22 22 22 1.00e+00 60 F 0.000000 1.329687 0.000000 2.489204 1.495005 0.000000 1.500188 2.479314 2.954743 0.000000 2.498229 3.344069 3.665976 1.532731 0.000000 3.013510 3.278693 3.199543 2.528835 1.528154 0.000000 3.424993 3.274131 2.518485 2.902603 2.535742 1.505687 0.000000 2.869333 2.541446 1.537172 2.485016 2.966621 2.569323 1.513641 0.000000 2.475760 2.804085 2.507219 1.523492 2.488419 2.936629 2.483791 1.528947 0.000000 4.622506 4.342461 3.361620 4.082681 3.570552 2.380557 1.212332 2.382341 3.489344 0.000000 1.086280 2.095157 3.472573 2.225002 3.030148 3.724625 4.394320 3.952822 3.445057 5.588168 0.000000 3.432601 4.292084 4.417845 2.148698 1.094300 2.157080 2.899181 3.398779 2.727093 3.727506 3.962860 0.000000 2.125899 3.294124 3.914474 1.093493 2.143740 3.460478 3.914550 3.438879 2.152767 5.054281 2.443240 2.431520 0.000000 3.889511 3.434436 2.154124 3.447475 3.923649 3.449922 2.099883 1.090926 2.174978 2.461538 4.975215 4.167907 4.292643 0.000000 4.049673 4.333137 4.192319 3.482517 2.184838 1.090349 2.123133 3.471352 3.866550 2.506151 4.659064 2.456352 4.296815 4.198470 0.000000 2.094746 1.086441 2.207245 3.467542 4.269292 4.125902 4.190949 3.523784 3.871229 5.176049 2.413222 5.275361 4.175160 4.324124 5.117799 0.000000 3.243710 2.130521 1.095555 3.796596 4.185599 3.336897 2.626024 2.175459 3.441164 3.192080 4.130040 4.974290 4.825988 2.610374 4.174683 2.498544 0.000000 2.760543 2.811756 2.980502 2.855359 2.150933 1.096689 2.092626 2.910000 3.453791 2.939597 3.345715 3.049375 3.827239 3.860092 1.763413 3.441392 2.922418 0.000000 2.747369 3.748131 4.387657 2.173887 1.092826 2.153859 3.458679 3.944142 3.449231 4.452841 2.887292 1.759020 2.490167 4.952206 2.566049 4.498145 4.836133 2.417507 0.000000 3.428349 3.870719 3.463569 2.160276 2.690609 3.228815 2.740089 2.166235 1.093610 3.522549 4.317908 2.471144 2.506871 2.491039 3.939920 4.947739 4.295459 4.007588 3.705665 0.000000 2.758668 2.964456 2.718379 2.164087 3.448267 3.966565 3.432542 2.154342 1.093300 4.376708 3.637600 3.698892 2.469643 2.519066 4.936910 3.909790 3.775981 4.344760 4.300717 1.763672 0.000000 3.157015 2.123115 1.096306 3.643040 4.589336 4.248116 3.409825 2.150810 2.936350 4.115701 4.073382 5.260762 4.452857 2.332022 5.237218 2.576497 1.740595 4.076246 5.339150 3.865330 2.745520 0.000000 C9H12O 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,10/CRV:1.3,2.3,9.3,10.1/rA:22C3C3CCCCC3CCO1HHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s7;s1;s5;s4;s8;s6;s2;s3;s6;s5;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0371496 1.4494239 1.1588459 1 -425.090948916 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.36D-14 1.45D-09 XBig12= 8.08D+01 5.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.36D-14 1.45D-09 XBig12= 1.03D+01 7.07D-01. 66 vectors produced by pass 2 Test12= 2.36D-14 1.45D-09 XBig12= 9.54D-02 4.41D-02. 66 vectors produced by pass 3 Test12= 2.36D-14 1.45D-09 XBig12= 4.12D-04 2.63D-03. 66 vectors produced by pass 4 Test12= 2.36D-14 1.45D-09 XBig12= 1.18D-06 1.22D-04. 64 vectors produced by pass 5 Test12= 2.36D-14 1.45D-09 XBig12= 2.59D-09 4.33D-06. 25 vectors produced by pass 6 Test12= 2.36D-14 1.45D-09 XBig12= 4.97D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.45D-09 XBig12= 8.28D-15 1.20D-08. 1 vectors produced by pass 8 Test12= 2.36D-14 1.45D-09 XBig12= 5.26D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 423 with 69 vectors. Isotropic polarizability for W= 0.000000 132.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11766.400S Thu Jan 5 14:59:48 2023 -19.18680 -10.29921 -10.22372 -10.22275 -10.22259 -10.21794 -10.21636 -10.21516 -10.21436 -10.21245 -1.06560 -0.88422 -0.80415 -0.78099 -0.75554 -0.67828 -0.63621 -0.60765 -0.56361 -0.51985 -0.48768 -0.47494 -0.46668 -0.45137 -0.44289 -0.42916 -0.41424 -0.40371 -0.39582 -0.37452 -0.37026 -0.35207 -0.33535 -0.31926 -0.30890 -0.25737 -0.24918 -0.00689 0.02007 0.04662 0.07479 0.08412 0.08858 0.10057 0.10889 0.11390 0.11913 0.12855 0.13613 0.15155 0.16178 0.16433 0.17712 0.19306 0.19821 0.20567 0.21961 0.22452 0.22691 0.23423 0.24158 0.25674 0.26390 0.27444 0.29505 0.29847 0.30799 0.33048 0.34087 0.35210 0.36018 0.37226 0.38186 0.38668 0.38959 0.39360 0.40983 0.41166 0.41623 0.42210 0.42707 0.42790 0.43959 0.44257 0.44714 0.45065 0.45388 0.46158 0.47396 0.47678 0.48066 0.48868 0.48997 0.49837 0.50999 0.52561 0.53118 0.54569 0.57408 0.58077 0.59191 0.60998 0.62393 0.62671 0.63422 0.67146 0.68109 0.68728 0.69760 0.72539 0.73414 0.75539 0.75859 0.78016 0.78535 0.81666 0.82993 0.84039 0.84530 0.85864 0.86354 0.88317 0.89494 0.90096 0.90912 0.92800 0.93204 0.95553 0.96881 0.97260 0.97866 0.99399 1.01180 1.01710 1.02263 1.04200 1.06799 1.08000 1.08788 1.10195 1.10565 1.11620 1.12733 1.13577 1.14629 1.15571 1.17651 1.18571 1.19702 1.20579 1.21035 1.22585 1.23291 1.24527 1.25231 1.26807 1.27218 1.28868 1.30094 1.30897 1.32326 1.33672 1.36643 1.36786 1.37972 1.40467 1.41265 1.41876 1.42161 1.43060 1.43286 1.44674 1.45358 1.46611 1.47791 1.48410 1.49996 1.50383 1.51812 1.53533 1.53640 1.55146 1.56059 1.56728 1.58281 1.60669 1.62641 1.63080 1.63807 1.64462 1.67674 1.69785 1.72002 1.72534 1.74273 1.76473 1.78185 1.79663 1.81037 1.83960 1.85379 1.86936 1.89032 1.90664 1.92575 1.93012 1.98858 2.00350 2.04124 2.06466 2.09851 2.10932 2.12644 2.13333 2.14898 2.16497 2.20978 2.22785 2.26276 2.29523 2.31375 2.33664 2.35126 2.36662 2.38231 2.40569 2.43765 2.46627 2.47777 2.49294 2.50965 2.52829 2.54591 2.55009 2.56440 2.58680 2.59272 2.60283 2.61912 2.65616 2.66159 2.68077 2.70525 2.73004 2.74995 2.75602 2.77300 2.77948 2.80628 2.81931 2.82687 2.85063 2.85819 2.87886 2.88428 2.89446 2.91619 2.91966 2.92935 2.94688 2.96791 2.98702 3.00093 3.02062 3.02659 3.03553 3.04130 3.05473 3.06418 3.08019 3.09008 3.09646 3.10700 3.13069 3.13824 3.14259 3.15649 3.16708 3.17866 3.18120 3.19933 3.20286 3.21227 3.22878 3.23452 3.24336 3.25547 3.27007 3.28279 3.29982 3.30877 3.31696 3.31933 3.34391 3.35660 3.36597 3.37984 3.38989 3.40483 3.42033 3.42922 3.43843 3.45602 3.47264 3.49009 3.50255 3.50544 3.52557 3.53672 3.55635 3.56290 3.58045 3.58750 3.59564 3.59786 3.60577 3.61917 3.63669 3.64376 3.66110 3.67176 3.67711 3.69229 3.72350 3.73604 3.74243 3.75689 3.76699 3.77401 3.78776 3.81341 3.81636 3.82532 3.84144 3.84883 3.87358 3.87777 3.89477 3.91384 3.92406 3.93993 3.94520 3.94798 3.95839 3.99076 3.99222 3.99983 4.01774 4.03297 4.03882 4.06060 4.07426 4.08554 4.10043 4.10461 4.12364 4.13604 4.15055 4.16662 4.17244 4.18560 4.19079 4.20315 4.22822 4.23321 4.24100 4.25527 4.27217 4.28570 4.28603 4.29800 4.31759 4.32751 4.33646 4.34307 4.36493 4.37409 4.38353 4.39464 4.41958 4.43777 4.44643 4.47538 4.48050 4.49367 4.51729 4.53729 4.55078 4.56234 4.59744 4.60219 4.61041 4.63205 4.64729 4.65013 4.66831 4.68933 4.71648 4.73673 4.75820 4.76449 4.78823 4.80577 4.82150 4.83370 4.86300 4.88398 4.88702 4.90990 4.91754 4.93604 4.93821 4.96775 4.97766 4.98764 5.01804 5.02951 5.03392 5.07572 5.07865 5.09266 5.12509 5.14616 5.18168 5.18506 5.20758 5.21555 5.22798 5.25338 5.27278 5.28244 5.32267 5.36146 5.36803 5.39648 5.40584 5.42145 5.45034 5.45642 5.47604 5.48995 5.52276 5.54762 5.56027 5.58580 5.59508 5.61422 5.62805 5.63620 5.66225 5.68062 5.69295 5.76181 5.76574 5.78000 5.80208 5.83685 5.87349 5.89483 6.22322 6.25439 6.42143 6.45702 6.63185 6.65635 6.87025 7.12226 7.15098 22.89490 23.27897 23.28545 23.43613 23.51965 23.55987 23.60075 23.63847 23.70661 44.06594 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 22 C C C C C C C C C O H H H H H H H H H H H H -0.269305 -0.219023 -0.101175 0.156244 -0.161975 -0.108864 0.064671 0.150629 -0.213127 -0.326534 0.117551 0.079547 0.068980 0.050936 0.079482 0.115123 0.089381 0.096724 0.076967 0.080119 0.082285 0.091364 0.00000 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 -0.151754 -0.103899 0.079570 0.225224 -0.005462 0.067342 0.064671 0.201566 -0.050724 -0.326534 0.00000 134.783 5.101 143.722 -1.351 2.561 117.829 145.631 8.648 152.057 -0.662 5.080 126.229 -26.8949 -13.9398 -0.0005 0.0004 0.0010 21.5108 73.5526 189.9523 220.0128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.4907 189.9478 220.0052 267.9985 351.0157 385.2648 421.8891 493.9883 495.4316 568.3226 603.0317 710.5666 717.4268 761.5531 796.6478 830.2520 880.3155 913.2955 929.6616 950.4917 997.8087 1004.0508 1016.2916 1031.9435 1059.3898 1087.6635 1105.2925 1129.7047 1149.2629 1166.9248 1202.2925 1239.9615 1264.8850 1287.5305 1307.5478 1336.5988 1341.3110 1350.4948 1366.4333 1374.9730 1384.8602 1422.5923 1435.1637 1447.4100 1471.0827 1481.2215 1728.5716 1788.5739 3031.6082 3041.7938 3046.9515 3047.9471 3062.1851 3067.5095 3094.4496 3095.9678 3096.8677 3123.3207 3154.9683 3177.2461 4.8216 2.4717 2.9256 2.0858 3.2178 2.1364 3.0653 2.5903 3.2854 2.7475 4.4221 2.1247 2.9165 2.2274 1.9482 2.5135 2.9538 2.2533 1.7087 2.0648 2.5125 1.3908 1.7578 2.3972 1.6167 1.5106 1.5679 1.7220 1.1179 1.1767 1.1297 1.3707 1.5266 1.5946 1.7111 1.6505 1.6405 1.3935 1.6313 1.7088 1.6266 1.6975 1.0902 1.0874 1.0982 1.0998 6.8170 11.2293 1.0623 1.0669 1.0627 1.0607 1.0998 1.0820 1.1039 1.1031 1.0868 1.0965 1.0846 1.0979 0.0153 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