Gaussian 16 GINC-C4-87 GFERNAN taken from G01 mpaacalculations. Just changing temperature. ES64L-G16RevA.03 3-May-2020 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 8 8 16 16 76 (5D, 7F) def2SVP 18 18 C1[X(C2H4O2)] C1[X(C2H4O2)] RMN15 def2SVP FOpt # optfreq=noraman mn15/def2svp scf=xqc temperature=353 56.0202 0 1 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8C3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:;;;;;;;; g16 /share/apps/g16/l1.exe "/scratch/Gau-8958.inp" -scrdir="/scratch/" mem=16GB nprocshared=8 chk=G02_OAc_mn15.chk # opt freq=noraman mn15/def2svp scf=xqc temperature=353 1/18=20,19=15,26=3,38=1,112=353000/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-73/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 taken from G01 mpaa calculations. Just changing temperature. Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 3 3 3 7 2 3 7 4 5 6 8 1.2014 1.5029 1.3432 1.0993 1.0993 1.095 0.9681 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 2 2 3 1 1 1 4 4 5 1 1 1 1 3 3 3 3 3 3 7 3 7 7 4 5 6 5 6 6 8 125.8728 122.3657 111.7615 109.7709 109.7703 109.6013 107.3221 110.1734 110.1732 106.661 estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 7 2 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 4 5 6 4 5 6 8 8 121.1325 -121.1307 0.0006 -58.8633 58.8734 -179.9953 0.0022 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 80 A 76 A 128 80 121.4710343016 8 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00727 0.02443 0.04851 0.06484 0.07470 0.15779 0.15980 0.16159 0.16738 0.25254 0.27768 0.32797 0.33739 0.33792 0.34177 0.53149 0.58330 0.92286 -4.08091205e-07 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 2.27756 2.83641 2.54089 2.07663 2.07663 2.06813 1.83921 2.19814 2.13265 1.95240 1.91270 1.91266 1.91336 1.87048 1.92709 1.92709 1.86342 2.11731 -2.11793 -0.00032 -1.02354 1.02440 -3.14117 0.00036 3.14124 -0.00021 0.00006 0.00007 -0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00012 -0.00007 0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00003 0.00010 -0.00000 0.00004 0.00002 -0.00004 -0.00000 -0.00002 -0.00002 0.00002 -0.00025 0.00027 0.00014 -0.00004 -0.00003 0.00008 0.00001 -0.00008 0.00049 -0.00041 0.00025 0.00029 -0.00019 0.00041 -0.00037 -0.00038 0.00081 -0.00006 0.00076 0.00036 -0.00080 0.00002 -0.00038 -0.00035 0.00036 -0.00005 0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00009 -0.00007 0.00005 0.00002 0.00004 0.00004 0.00001 -0.00006 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00030 0.00029 0.00013 -0.00002 -0.00002 0.00007 -0.00008 -0.00015 0.00054 -0.00039 0.00029 0.00033 -0.00018 0.00036 -0.00038 -0.00039 0.00079 -0.00005 0.00074 0.00036 -0.00079 0.00000 -0.00039 -0.00035 0.00036 2.27726 2.83670 2.54102 2.07661 2.07661 2.06820 1.83913 2.19799 2.13318 1.95201 1.91299 1.91299 1.91318 1.87084 1.92671 1.92670 1.86421 2.11726 -2.11719 0.00003 -1.02433 1.02440 -3.14156 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000061 0.001314 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.031381e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 3 3 3 7 2 3 7 4 5 6 8 1.2052 1.501 1.3446 1.0989 1.0989 1.0944 0.9733 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 3 1 1 1 4 4 5 1 1 1 1 3 3 3 3 3 3 7 3 7 7 4 5 6 5 6 6 8 125.9442 122.1917 111.8641 109.5899 109.5873 109.6273 107.1709 110.4142 110.4143 106.7659 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 2 2 2 7 7 7 2 1 1 1 1 1 1 1 3 3 3 3 3 3 7 4 5 6 4 5 6 8 121.3131 -121.3486 -0.0185 -58.6444 58.6939 -179.976 0.0204 -DE/DX = 0.0|-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 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8C3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:;;;;;;;; 0.000000 1.201369 0.000000 1.502939 2.412098 0.000000 2.141250 3.115963 1.099279 0.000000 2.141243 3.115948 1.099279 1.770994 0.000000 2.135860 2.574910 1.094956 1.799316 1.799314 0.000000 1.343214 2.230517 2.357953 2.630936 2.631001 3.286708 0.000000 1.867386 2.265581 3.184549 3.508900 3.508957 3.989326 0.968113 0.000000 C2H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8C3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:;;;;;;;; 11.4776255 9.4851238 5.3676967 -18.85805 -18.80200 -10.18514 -10.06408 -1.13948 -1.04110 -0.79430 -0.65103 -0.52899 -0.52354 -0.52031 -0.44929 -0.43535 -0.43324 -0.36520 -0.32317 0.04515 0.10549 0.13086 0.17098 0.18187 0.25099 0.29762 0.35046 0.46965 0.48558 0.53010 0.55608 0.55657 0.62262 0.65827 0.69276 0.69536 0.70319 0.72274 0.84477 0.92695 0.98662 1.00782 1.06163 1.15289 1.23167 1.23602 1.31071 1.40622 1.44347 1.53040 1.56271 1.61700 1.64204 1.68250 1.73159 1.77665 1.79558 1.92220 1.95922 2.03640 2.05974 2.17917 2.30265 2.34043 2.40403 2.48769 2.63985 2.66878 2.72184 2.81305 2.82483 2.88983 2.94357 3.08537 3.18187 3.19400 3.47920 3.59373 3.71859 1-A. -0.5213 -1.5402 0.0000 1.6260 -18.8584 -27.8742 -22.7010 -2.1536 -0.0000 0.0000 4.2861 -4.7296 0.4435 -2.1536 -0.0000 0.0000 13.1408 -1.8885 0.0000 -1.0494 -4.4947 -0.0002 1.4033 -0.5184 -0.0001 0.0001 -144.7374 -118.8229 -25.5982 -10.9133 0.0000 -3.7823 0.0001 0.0000 -0.0000 -42.4303 -30.2374 -22.5097 0.0000 0.0002 0.9575 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8C3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:;;;;;;;; 0.000000 1.205231 0.000000 1.500962 2.414380 0.000000 2.136945 3.116765 1.098907 0.000000 2.136911 3.116905 1.098906 1.768675 0.000000 2.134047 2.576630 1.094407 1.801196 1.801195 0.000000 1.344580 2.233196 2.358801 2.627182 2.627505 3.287248 0.000000 1.873535 2.269131 3.190031 3.510187 3.510562 3.994095 0.973269 0.000000 C2H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8C3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:;;;;;;;; 11.4522157 9.4796813 5.3599226 1 2 3 4 5 6 7 8 6 8 6 1 1 1 8 1 -0.005382177 -0.004647479 -0.000011088 0.003182276 0.005639593 0.000003844 -0.000245413 0.000570077 0.000003337 0.000323649 -0.000093856 0.000306626 0.000321928 -0.000094212 -0.000306420 0.000293196 -0.000118462 0.000000369 -0.003744904 -0.002049991 0.000003411 0.005251445 0.000794331 -0.000000079 0.005639593 0.002413793 9 -228.644532976 PT311.200S Sun May 3 14:17:36 2020 Mulliken charges: 1 1 2 3 4 5 6 7 8 C O C H H H O H 0.046214 -0.210000 0.012243 0.053474 0.053472 0.046297 -0.190904 0.189203 -0.00000 -18.85835 -18.80176 -10.18545 -10.06442 -1.13772 -1.03905 -0.79494 -0.65009 -0.52869 -0.52289 -0.51977 -0.44998 -0.43502 -0.43297 -0.36426 -0.32277 0.04417 0.10453 0.13016 0.17088 0.18155 0.25079 0.29750 0.34919 0.46942 0.48578 0.53007 0.55566 0.55605 0.62060 0.65695 0.69241 0.69466 0.70226 0.72062 0.84426 0.92838 0.98678 1.00719 1.06123 1.15359 1.23258 1.23614 1.31028 1.40581 1.44423 1.52958 1.56396 1.61604 1.64150 1.68215 1.73212 1.77682 1.79503 1.92160 1.95728 2.03598 2.06016 2.17104 2.30052 2.33882 2.40409 2.48734 2.64060 2.67072 2.72156 2.81340 2.82299 2.88589 2.94175 3.07958 3.17686 3.19243 3.47478 3.58857 3.71306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C O C H H H O H 0.047734 -0.213869 0.014574 0.053548 0.053513 0.047016 -0.194839 0.192324 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5370 -1.5551 0.0002 1.6452 -18.8354 -27.8836 -22.7150 -2.1805 -0.0003 0.0004 4.3093 -4.7390 0.4297 -2.1805 -0.0003 0.0004 13.1661 -1.9158 -0.0007 -1.0835 -4.5401 -0.0019 1.3915 -0.5273 -0.0008 0.0007 -144.6174 -119.1135 -25.5986 -11.0262 -0.0003 -3.7936 -0.0001 0.0014 -0.0004 -42.4134 -30.2654 -22.5528 0.0008 0.0005 0.9606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -228.644533 4.441E-9 9.133E-5 3.2056583,-3.5250928,0.3194345,-1.6173931,-0.0001948,0.0002832 C01 [X(C2H4O2)] -0.2109295 -0.6119541 0.0000814 0.000212587 0.000268475 -0.000110359 -0.000161481 -0.000150942 0.000039369 0.000011291 -0.000103550 0.000035347 -0.000017493 0.000029105 -0.000008128 -0.000033690 0.000026380 0.000008699 -0.000015999 0.000005312 0.000002455 0.000013560 -0.000018634 0.000032528 -0.000008775 -0.000056145 0.000000089 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8C3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:;;;;;;;; Gaussian 16 GINC-C4-87 GFERNAN taken from G01 mpaa calculations. Just changing temperature. ES64L-G16RevA.03 18 C1[X(C2H4O2)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP Freq 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8C3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:;;;;;;;; taken from G01 mpaa calculations. Just changing temperature. Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 3 3 3 7 2 3 7 4 5 6 8 1.2052 1.501 1.3446 1.0989 1.0989 1.0944 0.9733 calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 1 1 1 3 3 3 3 3 3 7 3 7 7 4 5 6 5 6 6 8 125.9442 122.1917 111.8641 109.5899 109.5873 109.6273 107.1709 110.4142 110.4143 106.7659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 7 2 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 4 5 6 4 5 6 8 8 121.3131 -121.3486 -0.0185 -58.6444 58.6939 -179.976 0.0204 179.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.02139 0.04538 0.05125 0.05317 0.11759 0.11964 0.12977 0.14126 0.21168 0.26862 0.35401 0.35417 0.35806 0.36585 0.45511 0.53183 0.95821 Angle between quadratic step and forces= 46.32 degrees. 1 2 0.00043338 0.00000023 0.00000022 0.00000007 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 2.27756 2.83641 2.54089 2.07663 2.07663 2.06813 1.83921 2.19814 2.13265 1.95240 1.91270 1.91266 1.91336 1.87048 1.92709 1.92709 1.86342 2.11731 -2.11793 -0.00032 -1.02354 1.02440 -3.14117 0.00036 3.14124 -0.00021 0.00006 0.00007 -0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00012 -0.00007 0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00003 0.00010 -0.00000 0.00004 0.00002 -0.00004 -0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00028 0.00012 -0.00002 -0.00002 0.00007 -0.00008 -0.00017 0.00054 -0.00038 0.00030 0.00035 -0.00019 0.00032 -0.00038 -0.00038 0.00080 -0.00007 0.00070 0.00032 -0.00082 -0.00005 -0.00042 -0.00036 0.00035 -0.00030 0.00028 0.00012 -0.00002 -0.00002 0.00007 -0.00008 -0.00017 0.00054 -0.00038 0.00030 0.00035 -0.00019 0.00032 -0.00038 -0.00038 0.00080 -0.00007 0.00070 0.00032 -0.00082 -0.00005 -0.00042 -0.00036 0.00035 2.27726 2.83669 2.54101 2.07661 2.07661 2.06820 1.83914 2.19797 2.13319 1.95202 1.91301 1.91301 1.91316 1.87081 1.92671 1.92671 1.86422 2.11724 -2.11724 0.00000 -1.02435 1.02436 -3.14159 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000061 0.001312 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.000275e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 3 3 3 7 2 3 7 4 5 6 8 1.2052 1.501 1.3446 1.0989 1.0989 1.0944 0.9733 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 3 1 1 1 4 4 5 1 1 1 1 3 3 3 3 3 3 7 3 7 7 4 5 6 5 6 6 8 125.9442 122.1917 111.8641 109.5899 109.5873 109.6273 107.1709 110.4142 110.4143 106.7659 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 2 2 2 7 7 7 2 1 1 1 1 1 1 1 3 3 3 3 3 3 7 4 5 6 4 5 6 8 121.3131 -121.3486 -0.0185 -58.6444 58.6939 -179.976 0.0204 -DE/DX = 0.0|-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 def2SVP (5D, 7F) 80 A 76 A 76 128 80 16 16 121.3478759658 8 8 8 1.00e+00 60 F 0.000000 1.205231 0.000000 1.500962 2.414380 0.000000 2.136945 3.116765 1.098907 0.000000 2.136911 3.116905 1.098906 1.768675 0.000000 2.134047 2.576630 1.094407 1.801196 1.801195 0.000000 1.344580 2.233196 2.358801 2.627182 2.627505 3.287248 0.000000 1.873535 2.269131 3.190031 3.510187 3.510562 3.994095 0.973269 0.000000 C2H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8C3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:;;;;;;;; 11.4522157 9.4796813 5.3599226 1 -228.644532976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=11505046. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.56D-15 3.70D-09 XBig12= 1.69D+01 2.76D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.56D-15 3.70D-09 XBig12= 2.44D+00 3.41D-01. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 3.58D-02 5.51D-02. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 2.62D-04 4.83D-03. 24 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 1.21D-06 1.95D-04. 23 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 2.81D-09 1.01D-05. 11 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 4.08D-12 3.19D-07. 3 vectors produced by pass 7 Test12= 3.56D-15 3.70D-09 XBig12= 6.29D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 157 with 27 vectors. Isotropic polarizability for W= 0.000000 26.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT280.500S Sun May 3 14:18:14 2020 -18.85835 -18.80176 -10.18545 -10.06442 -1.13772 -1.03905 -0.79494 -0.65009 -0.52869 -0.52289 -0.51977 -0.44998 -0.43502 -0.43297 -0.36426 -0.32277 0.04417 0.10453 0.13016 0.17088 0.18155 0.25079 0.29750 0.34919 0.46942 0.48578 0.53007 0.55566 0.55605 0.62060 0.65695 0.69241 0.69466 0.70226 0.72062 0.84426 0.92838 0.98678 1.00719 1.06123 1.15359 1.23258 1.23614 1.31028 1.40581 1.44423 1.52958 1.56396 1.61604 1.64150 1.68215 1.73212 1.77682 1.79503 1.92160 1.95728 2.03598 2.06016 2.17104 2.30052 2.33882 2.40409 2.48734 2.64060 2.67072 2.72156 2.81340 2.82299 2.88589 2.94175 3.07958 3.17686 3.19243 3.47478 3.58857 3.71306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C O C H H H O H 0.047734 -0.213869 0.014574 0.053548 0.053513 0.047016 -0.194839 0.192324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 C O C O 0.047734 -0.213869 0.168650 -0.002516 -0.00000 30.750 0.920 29.353 -0.001 -0.001 19.483 32.912 3.258 40.442 -0.002 -0.002 23.167 -9.7693 -6.3716 0.0003 0.0007 0.0016 7.2947 86.1745 411.5829 537.9001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 86.1721 411.5828 537.8999 589.3114 678.3395 891.9293 983.4013 1043.2722 1207.8892 1323.1076 1413.7105 1427.2007 1434.7544 1916.8292 3100.8470 3193.4743 3242.6796 3820.8035 1.0877 2.7259 1.5390 3.8594 1.4192 2.9280 1.5805 1.9522 1.6995 1.3857 1.1819 1.0453 2.5801 10.6187 1.0374 1.1022 1.1074 1.0642 0.0048 0.2721 0.2624 0.7897 0.3848 1.3724 0.9006 1.2519 1.4610 1.4293 1.3918 1.2544 3.1293 22.9874 5.8773 6.6225 6.8605 9.1532 0.8939 3.6753 22.6832 51.7405 102.5637 5.0153 26.6137 13.6792 173.4165 18.1018 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1.052 2.981 39.035 1.052 2.981 24.331 40.625 10.382 8.056 1 0.709 1.967 4.077 2 0.859 1.580 1.177 3 0.962 1.351 0.783 4 1.010 1.255 0.664 5 1.100 1.090 0.499 0.525441e-11 -11.279476 -25.971954 0.768278e+13 12.885518 29.670002 0.406637e-23 -23.390793 -53.859292 1 0.283259e+01 0.452184 1.041193 2 0.531549e+00 -0.274457 -0.631960 3 0.376133e+00 -0.424659 -0.977814 4 0.330857e+00 -0.480359 -1.106068 5 0.267845e+00 -0.572117 -1.317348 0.594568e+01 0.774202 1.782665 1 0.337639e+01 0.528452 1.216806 2 0.122976e+01 0.089819 0.206816 3 0.112568e+01 0.051415 0.118387 4 0.109956e+01 0.041217 0.094906 5 0.106722e+01 0.028255 0.065059 0.100000e+01 0.000000 0.000000 0.278779e+08 7.445260 17.143344 0.463508e+05 4.666057 10.743993 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5370 -1.5551 0.0002 1.6452 -18.8354 -27.8836 -22.7150 -2.1805 -0.0003 0.0004 4.3093 -4.7390 0.4297 -2.1805 -0.0003 0.0004 13.1661 -1.9158 -0.0007 -1.0835 -4.5401 -0.0019 1.3915 -0.5273 -0.0008 0.0007 -144.6174 -119.1135 -25.5986 -11.0262 -0.0003 -3.7936 -0.0001 0.0014 -0.0004 -42.4134 -30.2654 -22.5528 0.0008 0.0005 0.9606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -228.644533 1.353E-9 9.133E-5 0.0622013 0.0680937 3.2056583,-3.5250927,0.3194345,-1.6173931,-0.0001949,0.0002831 C01[X(C2H4O2)] -0.2109295 -0.6119541 0.0000815 1.4590866 -0.0596494 -0.0000144 -0.1539989 1.762149 0.0001395 -0.0001036 0.0001405 0.2872089 -0.7937162 -0.3309062 -0.0000189 -0.0848784 -1.0586781 -0.0000946 0.0000843 0.0001551 -0.3509374 -0.3202184 -0.0784396 -0.0000069 -0.1036928 -0.0324512 -0.0000462 -0.0001481 -0.0000667 0.0045286 0.0514095 -0.0022184 0.0015691 -0.0086686 0.0584145 -0.073981 -0.0333239 -0.0657243 0.0081569 0.0514241 -0.00224 -0.0015374 -0.0087222 0.0584195 0.0739965 0.0333662 0.0657355 0.0080942 0.0336493 0.0182933 -0.0000027 0.0648336 -0.0190995 0.0000124 -0.0000267 0.0000051 0.0889326 -0.7757094 0.5108727 0.000018 0.4009616 -1.0419942 -0.0000396 0.0001329 -0.0002411 -0.388159 0.2940745 -0.0557123 -0.0000068 -0.1058343 0.27324 0.000013 0.0000189 -0.0000039 0.3421754 30.749441|0.9204876|29.3538778|-0.0014179|-0.0006216|19.4833515 0.000212571 0.000268459 -0.000110357 -0.000161475 -0.000150934 0.000039373 0.000011292 -0.000103548 0.000035358 -0.000017492 0.000029105 -0.000008127 -0.000033686 0.000026388 0.000008688 -0.000015996 0.000005306 0.000002456 0.000013565 -0.000018630 0.000032519 -0.000008779 -0.000056146 0.000000091 56.0202 AuxInfo=1/0/N:3,1,7,2/CRV:2.3,4.1/rA:8C3O1CHHHOH/rB:s1;s1;s3;s3;s3;s1;s7;/rC:;;;;;;;;