Gaussian 09 GINC-KIMIK6001 CGARCIA Opt freq EM64L-G09RevD.01 18-Jun-2019 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 57 C1[X(C8H9NO3)] C1[X(C8H9NO3)] RwB97XD GenECP FOpt #p opt freq=noraman wB97XD/genecp scrf=(smd,solvent=dichloroethane) 158.09050000000002 0 1 AuxInfo=1/0/N:10,18,2,1,3,5,6,4,14,15,16,17/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21C3C3C3C3C3C3HHHCHHHNO1O1OCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s10;s10;s10;s6;s14;s14;s4;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22278.inp" -scrdir="/scratch/" nprocshared=8 mem=2GB chk=CGET_0001_NO2PhMe_paraOMe.chk #p opt freq=noraman wB97XD/genecp scrf=(smd,solvent=dichloroethane) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=10,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7//1,2,3,16 1/14=-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 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 1 1 1 12 1 1 1 14 16 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 14 14 17 18 18 18 2 6 7 3 8 4 9 5 17 6 10 14 11 12 13 15 16 18 19 20 21 1.3861 1.3938 1.0831 1.3927 1.0845 1.3902 1.0855 1.3997 1.43 1.4035 1.5054 1.464 1.0922 1.0927 1.0926 1.2245 1.2235 1.43 1.07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 6 6 15 4 17 17 17 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 14 14 14 17 18 18 18 18 18 18 6 7 7 3 8 8 4 9 9 5 17 17 6 10 10 5 14 14 11 12 13 12 13 13 15 16 16 18 19 20 21 20 21 21 119.4967 121.1173 119.3827 119.2408 119.8956 120.8635 120.3125 120.1387 119.5482 122.2211 119.4837 118.2948 115.7772 119.1424 125.0659 122.9372 115.9505 121.1124 109.521 111.9024 111.0778 108.6071 108.5874 107.0416 117.8474 118.6369 123.5094 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 17 17 3 5 4 4 10 10 4 4 4 6 6 6 1 1 5 5 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 17 17 6 6 6 6 10 10 10 10 10 10 14 14 14 14 18 18 18 3 8 3 8 5 14 5 14 4 9 4 9 5 17 5 17 6 10 6 10 18 18 1 14 1 14 11 12 13 11 12 13 15 16 15 16 19 20 21 -1.0676 179.0571 179.6038 -0.2715 1.1293 -178.8494 -179.5303 0.4909 0.1035 -179.6144 179.9776 0.2597 0.8787 -178.9218 -179.4017 0.7977 -0.8227 -179.508 178.9801 0.2948 -3.3766 176.815 -0.1812 179.7965 178.4159 -1.6064 11.7904 132.2819 -108.149 -166.7632 -46.2717 73.2974 -25.6218 153.5014 154.399 -26.4778 11.8595 131.8595 -108.1405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 104 126 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2850 NPrTT= 15996 LenC2= 2673 LenP2D= 9829. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 213 RedAO= T EigKep= 3.78D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00398 0.00990 0.01487 0.01670 0.01779 0.02147 0.02199 0.02211 0.02234 0.02279 0.02353 0.03299 0.07082 0.07419 0.10138 0.10709 0.11320 0.15628 0.15865 0.15977 0.16018 0.16065 0.16125 0.16273 0.16467 0.17488 0.22124 0.22508 0.24072 0.24940 0.25133 0.25398 0.27587 0.32069 0.33643 0.34317 0.34546 0.34634 0.35442 0.35493 0.35637 0.36167 0.37172 0.37432 0.37677 0.39738 0.41361 0.43641 0.45822 0.46451 0.47621 0.51319 0.53586 0.67666 0.93657 0.93947 RFO step: Lambda=-5.70517196D-09. 1 2 0.00039301 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.61314 2.63534 2.04579 2.63360 2.04939 2.63602 2.04670 2.67080 2.55472 2.63647 2.84352 2.76904 2.06101 2.05993 2.06816 2.31278 2.31160 2.67945 2.07101 2.06041 2.07102 2.06457 2.12517 2.09332 2.10045 2.09509 2.08762 2.09707 2.08160 2.10452 2.11839 2.15640 2.00839 2.02147 2.07773 2.18364 2.16403 2.01956 2.09952 1.91345 1.95394 1.93547 1.90172 1.88061 1.87672 2.05358 2.06841 2.16083 2.06956 1.94683 1.84814 1.94423 1.90571 1.91281 1.90448 -0.01290 3.12199 -3.13718 -0.00229 0.03075 -3.09738 -3.12782 0.02722 -0.00459 3.13769 -3.13951 0.00277 0.00616 -3.13586 -3.13613 0.00503 0.00965 -3.10508 -3.13155 0.03691 0.00685 -3.13514 -0.02865 3.09891 3.08423 -0.07140 0.50248 2.61512 -1.57201 -2.60955 -0.49690 1.59915 -0.59774 2.51595 2.55678 -0.61272 1.05897 3.13021 -1.08461 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00006 0.00000 0.00007 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00005 -0.00004 0.00008 -0.00001 -0.00006 -0.00010 0.00002 -0.00002 0.00026 0.00018 0.00002 0.00002 0.00007 0.00006 0.00022 0.00015 0.00024 0.00017 0.00010 0.00020 -0.00029 -0.00028 -0.00029 -0.00028 -0.00026 -0.00022 -0.00023 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00004 -0.00005 0.00000 -0.00001 -0.00002 0.00003 -0.00006 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00007 -0.00002 0.00002 -0.00007 -0.00003 0.00004 0.00003 0.00000 -0.00001 0.00026 0.00030 -0.00004 0.00001 -0.00002 0.00002 0.00072 0.00077 0.00079 0.00070 0.00076 0.00078 -0.00021 -0.00023 -0.00024 -0.00027 -0.00019 -0.00019 -0.00022 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00005 -0.00002 -0.00002 -0.00005 0.00007 0.00000 -0.00004 0.00004 -0.00009 0.00000 0.00002 0.00004 0.00002 -0.00002 -0.00006 -0.00002 -0.00005 -0.00004 -0.00006 0.00003 0.00000 0.00005 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00007 0.00003 -0.00003 0.00052 0.00048 -0.00001 0.00002 0.00005 0.00008 0.00094 0.00092 0.00103 0.00088 0.00086 0.00097 -0.00050 -0.00051 -0.00053 -0.00054 -0.00045 -0.00042 -0.00045 2.61314 2.63534 2.04580 2.63363 2.04939 2.63601 2.04670 2.67078 2.55473 2.63643 2.84348 2.76905 2.06104 2.05993 2.06815 2.31277 2.31159 2.67945 2.07101 2.06039 2.07102 2.06456 2.12520 2.09330 2.10045 2.09511 2.08761 2.09706 2.08162 2.10451 2.11841 2.15642 2.00836 2.02146 2.07773 2.18365 2.16406 2.01957 2.09948 1.91342 1.95398 1.93545 1.90170 1.88055 1.87679 2.05358 2.06837 2.16087 2.06947 1.94682 1.84816 1.94428 1.90573 1.91279 1.90443 -0.01292 3.12194 -3.13721 -0.00235 0.03079 -3.09739 -3.12778 0.02723 -0.00459 3.13770 -3.13949 0.00281 0.00619 -3.13588 -3.13612 0.00500 0.00964 -3.10515 -3.13152 0.03688 0.00738 -3.13466 -0.02866 3.09893 3.08428 -0.07131 0.50342 2.61604 -1.57097 -2.60867 -0.49605 1.60012 -0.59823 2.51544 2.55624 -0.61326 1.05852 3.12979 -1.08506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001607 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.732743e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 14 14 17 18 18 18 2 6 7 3 8 4 9 5 17 6 10 14 11 12 13 15 16 18 19 20 21 1.3828 1.3946 1.0826 1.3936 1.0845 1.3949 1.0831 1.4133 1.3519 1.3952 1.5047 1.4653 1.0906 1.0901 1.0944 1.2239 1.2232 1.4179 1.0959 1.0903 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 6 6 15 4 17 17 17 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 14 14 14 17 18 18 18 18 18 18 6 7 7 3 8 8 4 9 9 5 17 17 6 10 10 5 14 14 11 12 13 12 13 13 15 16 16 18 19 20 21 20 21 21 118.2914 121.763 119.9382 120.3472 120.0399 119.6118 120.153 119.267 120.58 121.3749 123.5526 115.0725 115.8218 119.0449 125.1134 123.9898 115.7123 120.2934 109.6326 111.9524 110.8942 108.9605 107.7509 107.528 117.6614 118.5112 123.8065 118.5769 111.5451 105.8904 111.3963 109.1892 109.5962 109.1188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 17 17 3 5 4 4 10 10 4 4 4 6 6 6 1 1 5 5 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 17 17 6 6 6 6 10 10 10 10 10 10 14 14 14 14 18 18 3 8 3 8 5 14 5 14 4 9 4 9 5 17 5 17 6 10 6 10 18 18 1 14 1 14 11 12 13 11 12 13 15 16 15 16 19 20 -0.7389 178.8769 -179.747 -0.1312 1.7621 -177.467 -179.2111 1.5597 -0.2631 179.7764 -179.8806 0.1589 0.3532 -179.6715 -179.6869 0.2884 0.5529 -177.9078 -179.4243 2.115 0.3928 -179.6306 -1.6413 177.5544 176.7136 -4.0908 28.7899 149.8355 -90.0693 -149.5162 -28.4706 91.6246 -34.2477 144.1534 146.4925 -35.1064 60.6746 179.3479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 10 18 7 8 9 11 12 13 19 20 21 15 16 17 14 6-31G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 21 21 21 1.00e+00 60 F Grimme-D2 -0.0111247844 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09050000000002 AuxInfo=1/0/N:10,18,2,1,3,5,6,4,14,15,16,17/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21C3C3C3C3C3C3HHHCHHHNO1O1OCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s10;s10;s10;s6;s14;s14;s4;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.386120 0.000000 2.397302 1.392733 0.000000 2.771520 2.413909 1.390237 0.000000 2.457567 2.839619 2.442787 1.399750 0.000000 1.393785 2.401343 2.752801 2.374392 1.403492 0.000000 1.083077 2.155476 3.389249 3.854250 3.424656 2.144065 0.000000 2.143788 1.084460 2.159948 3.401147 3.924061 3.385790 2.486400 0.000000 3.384109 2.153153 1.085473 2.144625 3.416024 3.838186 4.294017 2.494082 0.000000 3.863396 4.343798 3.803311 2.505545 1.505379 2.581400 4.724230 5.428183 4.650170 0.000000 4.583240 4.789835 3.955875 2.569639 2.134902 3.441804 5.537110 5.850630 4.605136 1.092178 0.000000 4.189771 4.871007 4.508673 3.304894 2.165018 2.851672 4.909703 5.937934 5.405769 1.092681 1.774367 0.000000 4.295457 4.861672 4.394581 3.157045 2.154790 3.000178 5.075289 5.927110 5.239151 1.092643 1.774116 1.757159 0.000000 2.423175 3.707526 4.214975 3.739676 2.497303 1.464005 2.592763 4.566335 5.300418 3.025113 4.074610 2.883192 3.189206 0.000000 2.701258 4.075324 4.876329 4.656179 3.547811 2.305986 2.386603 4.730904 5.938086 4.178896 5.198395 3.895281 4.400781 1.224521 0.000000 3.494254 4.674161 4.949878 4.197613 2.826825 2.314568 3.749388 5.600939 6.015474 2.753052 3.839780 2.527009 2.580530 1.223516 2.156548 0.000000 4.201323 3.716323 2.436101 1.430000 2.429361 3.686440 5.284065 4.593940 2.646516 2.811234 2.289186 3.684287 3.426409 4.925071 5.929686 5.152932 0.000000 4.861140 3.986958 2.596337 2.335595 3.641837 4.703948 5.915341 4.602244 2.184127 4.231653 3.693995 5.093206 4.796510 6.070302 6.981361 6.430786 1.430000 0.000000 4.349594 3.270434 1.958565 2.301920 3.700923 4.493824 5.342348 3.718664 1.231455 4.622719 4.291021 5.433642 5.234167 5.937091 6.713661 6.485135 2.051796 1.070000 0.000000 5.661058 4.788503 3.422882 3.126554 4.354387 5.466775 6.708933 5.360950 2.938337 4.770926 4.066271 5.516996 5.434513 6.797456 7.684186 7.145531 2.051796 1.070000 1.747303 0.000000 5.418905 4.537262 3.199837 2.967701 4.195741 5.258721 6.455865 5.098594 2.730276 4.694634 4.152517 5.663812 5.048154 6.593799 7.564587 6.854932 2.051796 1.070000 1.747303 1.747303 0.000000 C8H9NO3 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 0 158.09050000000002 AuxInfo=1/0/N:10,18,2,1,3,5,6,4,14,15,16,17/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21C3C3C3C3C3C3HHHCHHHNO1O1OCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s10;s10;s10;s6;s14;s14;s4;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8944717 0.6626965 0.5004211 -19.30381 -19.30255 -19.30009 -14.69537 -10.36932 -10.35710 -10.33160 -10.31816 -10.31101 -10.31024 -10.30703 -10.28584 -1.33914 -1.15871 -1.15192 -0.98724 -0.90382 -0.88434 -0.81318 -0.80198 -0.76779 -0.70341 -0.67815 -0.63958 -0.63140 -0.61519 -0.60437 -0.57683 -0.55831 -0.54881 -0.51099 -0.50594 -0.50088 -0.48655 -0.46522 -0.45963 -0.44341 -0.40920 -0.40364 -0.39469 -0.39377 -0.37844 -0.34141 -0.30674 -0.01335 0.06190 0.08113 0.16206 0.20766 0.21301 0.22329 0.23405 0.23695 0.25604 0.26956 0.27266 0.28197 0.28988 0.29586 0.32586 0.35867 0.36862 0.38329 0.39217 0.45126 0.47042 0.50754 0.54432 0.56552 0.58619 0.59439 0.61450 0.62556 0.63205 0.63787 0.65813 0.68481 0.68811 0.68990 0.69308 0.72478 0.73204 0.74347 0.77396 0.77994 0.80041 0.82594 0.83457 0.84255 0.86133 0.88003 0.88303 0.91636 0.92926 0.94807 0.95508 0.96505 0.98116 0.98498 1.00302 1.03185 1.04697 1.05194 1.06982 1.07602 1.09566 1.11428 1.13228 1.14997 1.15734 1.18127 1.21182 1.22375 1.25624 1.28866 1.30677 1.31336 1.36697 1.36989 1.39038 1.41081 1.42540 1.44341 1.45103 1.47907 1.49724 1.52305 1.55243 1.55347 1.58909 1.72898 1.75390 1.77177 1.79553 1.80551 1.81651 1.84483 1.85496 1.88197 1.90483 1.91445 1.94518 1.95782 1.97015 1.98240 2.00960 2.01451 2.01816 2.02737 2.04451 2.05763 2.07302 2.09960 2.10172 2.13133 2.13870 2.14825 2.17873 2.18668 2.19052 2.20705 2.22548 2.25145 2.27238 2.29082 2.34064 2.37235 2.39296 2.41653 2.42701 2.46752 2.48393 2.50059 2.53595 2.54919 2.59638 2.61143 2.62768 2.64092 2.65424 2.67475 2.69695 2.70239 2.72597 2.76851 2.77489 2.79352 2.80535 2.82917 2.87491 2.88395 2.93495 2.95541 2.96193 2.98298 2.99843 3.03155 3.06550 3.11669 3.15834 3.20518 3.23673 3.30725 3.31718 3.38331 3.41223 3.43584 3.47564 3.54387 3.57034 3.58971 3.84559 3.94858 1-A. -6.1304 2.6858 0.1795 6.6954 -71.5112 -63.6170 -69.8871 -3.0531 0.0839 1.9923 -3.1728 4.7215 -1.5487 -3.0531 0.0839 1.9923 -94.3000 13.5107 0.0328 -1.3960 14.0633 3.1885 4.4238 -6.6781 0.3285 4.9531 -1814.5190 -677.1414 -90.8534 -12.7546 11.9829 -4.0071 3.1001 -0.6973 -3.8357 -440.0414 -314.8329 -145.0285 14.1369 -2.0049 1.7976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09050000000002 AuxInfo=1/0/N:10,18,2,1,3,5,6,4,14,15,16,17/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21C3C3C3C3C3C3HHHCHHHNO1O1OCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s10;s10;s10;s6;s14;s14;s4;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.382816 0.000000 2.408684 1.393642 0.000000 2.793015 2.416829 1.394924 0.000000 2.463063 2.830804 2.448704 1.413326 0.000000 1.394562 2.384315 2.748060 2.379434 1.395161 0.000000 1.082587 2.158763 3.400936 3.875265 3.429081 2.150281 0.000000 2.142372 1.084490 2.147552 3.396502 3.915255 3.374235 2.495664 0.000000 3.383113 2.142688 1.083067 2.157789 3.430381 3.831058 4.290299 2.459004 0.000000 3.864881 4.334118 3.810212 2.515285 1.504724 2.574048 4.723209 5.418353 4.672510 0.000000 4.554498 4.779344 3.995411 2.626236 2.134590 3.395104 5.491568 5.837812 4.684201 1.090640 0.000000 4.134636 4.859167 4.565380 3.385355 2.163058 2.768712 4.823315 5.927156 5.499888 1.090069 1.774913 0.000000 4.384463 4.853811 4.313392 3.039368 2.153276 3.112996 5.205933 5.919740 5.129438 1.094422 1.764957 1.761988 0.000000 2.421792 3.694659 4.211429 3.741349 2.481143 1.465313 2.598993 4.562282 5.293958 3.001337 3.989209 2.697248 3.389939 0.000000 2.732010 4.095252 4.884475 4.648107 3.506625 2.304370 2.455026 4.775124 5.941897 4.099416 5.011888 3.649321 4.581143 1.223873 0.000000 3.459574 4.626836 4.928767 4.204558 2.840206 2.314010 3.706047 5.550395 5.992275 2.809914 3.875947 2.399560 2.864359 1.223245 2.158733 0.000000 4.143546 3.676237 2.420335 1.351900 2.333340 3.588934 5.225178 4.561515 2.700122 2.718676 2.335536 3.720227 3.097516 4.813390 5.802858 5.054128 0.000000 5.017626 4.195545 2.802347 2.381576 3.645423 4.760572 6.082735 4.840674 2.493594 4.132180 3.643879 5.123842 4.446166 6.091301 7.016466 6.412411 1.417905 0.000000 5.064252 4.115630 2.790815 2.710971 4.021643 4.990532 6.086334 4.627622 2.291695 4.662162 4.145154 5.545505 5.172027 6.370546 7.156808 6.860904 2.086341 1.095929 0.000000 5.995589 5.256470 3.867987 3.253177 4.342955 5.585181 7.072587 5.928958 3.576017 4.493086 3.810757 5.476401 4.710207 6.823647 7.805253 7.008893 2.011424 1.090323 1.781958 0.000000 5.081493 4.133650 2.803809 2.718780 4.029173 4.997226 6.104306 4.645377 2.300402 4.683380 4.383837 5.725014 4.829361 6.362075 7.297522 6.679529 2.084545 1.095935 1.791029 1.781185 0.000000 C8H9NO3 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 0 158.09050000000002 AuxInfo=1/0/N:10,18,2,1,3,5,6,4,14,15,16,17/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21C3C3C3C3C3C3HHHCHHHNO1O1OCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s10;s10;s10;s6;s14;s14;s4;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8667290 0.6648909 0.5045578 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 21 MxSgA2= 21. Grimme-D2 -0.0111639769 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0111442416 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0112187800 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0111601871 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0113784690 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115079765 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115353302 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115494684 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115229748 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115396297 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115294807 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115302061 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115306870 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115310682 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0115315449 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2850 NPrTT= 15996 LenC2= 2670 LenP2D= 9792. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 213 RedAO= T EigKep= 3.94D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -590.107055313637 -590.103384834329 0.003670479309 -590.365492767673 -0.262107933345 -590.372498866612 -0.007006098939 -590.374496509397 -0.001997642785 -590.374581699118 -0.000085189721 -590.374598034256 -0.000016335139 -590.374600653490 -0.000002619234 -590.374601259336 -0.000000605846 -590.374601415001 -0.000000155664 -590.374601436920 -0.000000021920 -590.374601441962 -0.000000005042 -590.374601443044 -0.000000001082 -590.374601443199 -0.000000000154 -590.374601443213 -0.000000000014 -590.374601443 15 5.867102385476e+02 -2.776622353805e+03 9.005292568678e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 173905 IEndB= 173905 NGot= 268435456 MDV= 268329042 LenX= 268329042 LenY= 268277976 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.41190053e+00 1.05669234e+00 7.06334615e-02 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 1 1 1 6 1 1 1 7 8 8 8 6 1 1 1 0.001591798 -0.003778529 -0.000481028 0.004900048 0.004404275 0.000821805 0.010921485 -0.019912831 -0.002243066 -0.021738168 0.029310127 0.001724330 0.006081780 0.004555787 0.000558183 -0.006388903 0.000208256 0.000414343 -0.000088809 0.000191079 -0.000094215 -0.000734949 0.000901429 -0.000100062 0.018012354 -0.027324756 -0.004191184 -0.001307459 0.002310453 0.000940549 0.001183541 -0.000982777 -0.000380396 -0.000261742 -0.000917674 -0.000255660 -0.000401977 -0.000027422 -0.000145278 0.001245754 0.001254121 0.000002749 -0.000964270 0.000661619 0.000032265 -0.000399954 -0.000543558 -0.000095645 0.013768038 -0.047108597 -0.002450019 0.008138978 0.019286524 0.003551774 -0.023037933 0.022076337 0.006168529 -0.005085303 0.010277063 0.012142565 -0.005434311 0.005159073 -0.015920537 0.047108597 0.011006912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.410676816720 -590.410677880984 -0.000001064264 -590.410677959905 -0.000000078921 -590.410677963549 -0.000000003644 -590.410677965234 -0.000000001686 -590.410677965523 -0.000000000289 -590.410677965629 -0.000000000106 -590.410677965640 -0.000000000011 -590.410677965646 -0.000000000006 -590.410677966 9 5.866141221876e+02 -2.776945158956e+03 9.007868091994e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 173905 IEndB= 173905 NGot= 268435456 MDV= 268329042 LenX= 268329042 LenY= 268277976 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT9804.700S 2019-06-18T23:10:04.000+02:00 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 H H H C H H H N O O O C H H H -0.130438 -0.169102 -0.175010 0.292594 0.058826 0.159217 0.178989 0.174310 0.200776 -0.406410 0.153681 0.155849 0.168621 0.387711 -0.405649 -0.401330 -0.554931 -0.131996 0.139229 0.153020 0.152040 0.00000 -19.30358 -19.30303 -19.30231 -14.69336 -10.36829 -10.35378 -10.33765 -10.32614 -10.30775 -10.30724 -10.30533 -10.28540 -1.33833 -1.17633 -1.15841 -0.98453 -0.90036 -0.88492 -0.81418 -0.79859 -0.76708 -0.69628 -0.67791 -0.64101 -0.63084 -0.60848 -0.59169 -0.57699 -0.56971 -0.55849 -0.50685 -0.50482 -0.50440 -0.48230 -0.46119 -0.45786 -0.45103 -0.41630 -0.41228 -0.39355 -0.39154 -0.38049 -0.33741 -0.30154 -0.00816 0.06412 0.08249 0.17339 0.19657 0.21312 0.22570 0.23630 0.24197 0.25038 0.26113 0.26496 0.27991 0.28953 0.29372 0.31623 0.34425 0.36537 0.38519 0.40092 0.41032 0.46672 0.50322 0.54852 0.55522 0.58953 0.59786 0.60654 0.62724 0.63294 0.64020 0.66060 0.68161 0.68484 0.69020 0.69408 0.72009 0.72926 0.74749 0.77154 0.78464 0.79736 0.82177 0.84106 0.85305 0.87591 0.88580 0.91377 0.92094 0.92858 0.93806 0.95174 0.96501 0.96908 0.98081 0.99831 1.02388 1.03186 1.04351 1.05449 1.06049 1.09097 1.11592 1.12500 1.13260 1.14782 1.17348 1.18712 1.19869 1.23196 1.26519 1.29105 1.30257 1.34216 1.35925 1.39578 1.39958 1.43295 1.44235 1.45462 1.48451 1.50520 1.53388 1.54606 1.56454 1.60921 1.72296 1.73017 1.77034 1.78177 1.80383 1.82482 1.86080 1.87154 1.88483 1.89462 1.92577 1.95609 1.96354 1.97038 1.97964 1.99709 2.00995 2.02150 2.03182 2.05408 2.08133 2.09241 2.09960 2.12519 2.12699 2.13517 2.14577 2.15272 2.17983 2.18602 2.21299 2.22613 2.23385 2.27363 2.28714 2.32578 2.36011 2.37786 2.42328 2.43579 2.47327 2.49269 2.50192 2.51832 2.56946 2.57842 2.61537 2.63061 2.64718 2.66617 2.67479 2.68859 2.71580 2.73766 2.75983 2.76642 2.80305 2.81340 2.81717 2.84997 2.86844 2.89991 2.93687 2.94192 2.97037 2.97665 3.00099 3.01694 3.13283 3.16634 3.22467 3.23585 3.28707 3.32290 3.33409 3.39738 3.44920 3.50852 3.52475 3.55502 3.55981 3.58560 3.92777 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 H H H C H H H N O O O C H H H -0.130175 -0.166482 -0.174539 0.311245 0.049237 0.153095 0.177537 0.169435 0.169663 -0.401106 0.152550 0.148357 0.166615 0.380584 -0.402540 -0.398909 -0.518789 -0.148406 0.148526 0.165170 0.148932 0.00000 -2.68178698e+00 8.29752339e-01 1.66585050e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8164 2.1090 0.0423 7.1354 -68.4511 -63.1488 -70.5715 0.1065 0.3979 2.5824 -1.0607 4.2417 -3.1810 0.1065 0.3979 2.5824 -103.1900 10.6161 0.1591 -2.7880 7.7712 3.3043 2.4031 -6.2289 0.0337 5.5094 -1752.7260 -679.9234 -102.3211 22.9894 15.5937 5.3834 3.2549 -0.0078 -4.6407 -423.5062 -322.9173 -148.3391 17.3368 -3.6673 -0.0418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -590.410678 5.467E-9 1.333E-5 -0.2530061,2.459417,-2.2064108,1.3235681,0.5531093,2.0764887 C01 [X(C8H9N1O3)] -2.7922119 0.2877961 -0.0383957 0.000009950 0.000006739 -0.000018210 -0.000010207 0.000010068 -0.000023480 0.000000303 -0.000017884 -0.000022643 0.000005103 0.000016336 0.000001341 0.000006253 -0.000018783 0.000009912 -0.000005503 -0.000003170 -0.000000730 -0.000000290 0.000000431 -0.000026834 0.000002362 0.000003019 -0.000040667 -0.000001292 0.000005773 -0.000018137 -0.000000278 -0.000008940 0.000025099 -0.000009887 -0.000006931 0.000029476 0.000005046 -0.000011198 0.000022636 0.000001126 0.000011583 0.000034579 0.000005352 -0.000003697 0.000007630 -0.000008909 -0.000000899 -0.000004250 -0.000002519 0.000010076 0.000015804 0.000005350 0.000013709 0.000002748 -0.000013320 -0.000007768 0.000007003 0.000004995 -0.000007515 -0.000010025 0.000001067 -0.000010016 0.000009384 0.000005299 0.000019066 -0.000000636 158.09050000000002 AuxInfo=1/0/N:10,18,2,1,3,5,6,4,14,15,16,17/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21C3C3C3C3C3C3HHHCHHHNO1O1OCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s10;s10;s10;s6;s14;s14;s4;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK6001 CGARCIA Opt freq EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RwB97XD GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09050000000002 AuxInfo=1/0/N:10,18,2,1,3,5,6,4,14,15,16,17/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21C3C3C3C3C3C3HHHCHHHNO1O1OCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s10;s10;s10;s6;s14;s14;s4;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 1 1 1 12 1 1 1 14 16 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 0 0 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "CGET_0001_NO2PhMe_paraOMe.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 14 14 17 18 18 18 2 6 7 3 8 4 9 5 17 6 10 14 11 12 13 15 16 18 19 20 21 1.3828 1.3946 1.0826 1.3936 1.0845 1.3949 1.0831 1.4133 1.3519 1.3952 1.5047 1.4653 1.0906 1.0901 1.0944 1.2239 1.2232 1.4179 1.0959 1.0903 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 6 6 15 4 17 17 17 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 14 14 14 17 18 18 18 18 18 18 6 7 7 3 8 8 4 9 9 5 17 17 6 10 10 5 14 14 11 12 13 12 13 13 15 16 16 18 19 20 21 20 21 21 118.2914 121.763 119.9382 120.3472 120.0399 119.6118 120.153 119.267 120.58 121.3749 123.5526 115.0725 115.8218 119.0449 125.1134 123.9898 115.7123 120.2934 109.6326 111.9524 110.8942 108.9605 107.7509 107.528 117.6614 118.5112 123.8065 118.5769 111.5451 105.8904 111.3963 109.1892 109.5962 109.1188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 17 17 3 5 4 4 10 10 4 4 4 6 6 6 1 1 5 5 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 17 17 6 6 6 6 10 10 10 10 10 10 14 14 14 14 18 18 18 3 8 3 8 5 14 5 14 4 9 4 9 5 17 5 17 6 10 6 10 18 18 1 14 1 14 11 12 13 11 12 13 15 16 15 16 19 20 21 -0.7389 178.8769 -179.747 -0.1312 1.7621 -177.467 -179.2111 1.5597 -0.2631 179.7764 -179.8806 0.1589 0.3532 -179.6715 -179.6869 0.2884 0.5529 -177.9078 -179.4243 2.115 0.3928 -179.6306 -1.6413 177.5544 176.7136 -4.0908 28.7899 149.8355 -90.0693 -149.5162 -28.4706 91.6246 -34.2477 144.1534 146.4925 -35.1064 60.6746 179.3479 -62.1435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. 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. 0.00104 0.00247 0.00547 0.01366 0.01589 0.01737 0.01932 0.02074 0.02197 0.02416 0.02571 0.02830 0.03359 0.05655 0.05772 0.08673 0.08788 0.10966 0.11635 0.11855 0.12446 0.12531 0.13244 0.15008 0.15835 0.18048 0.18432 0.18820 0.19102 0.19976 0.21208 0.22861 0.24294 0.25796 0.27602 0.32115 0.33660 0.33965 0.34295 0.34819 0.35362 0.35428 0.35862 0.37087 0.37143 0.37604 0.38006 0.39033 0.41586 0.44673 0.47343 0.49306 0.52355 0.56802 0.58316 0.63880 0.84170 Angle between quadratic step and forces= 76.68 degrees. 1 2 3 0.00121982 0.00000172 0.00000000 0.00000162 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.61314 2.63534 2.04579 2.63360 2.04939 2.63602 2.04670 2.67080 2.55472 2.63647 2.84352 2.76904 2.06101 2.05993 2.06816 2.31278 2.31160 2.67945 2.07101 2.06041 2.07102 2.06457 2.12517 2.09332 2.10045 2.09509 2.08762 2.09707 2.08160 2.10452 2.11839 2.15640 2.00839 2.02147 2.07773 2.18364 2.16403 2.01956 2.09952 1.91345 1.95394 1.93547 1.90172 1.88061 1.87672 2.05358 2.06841 2.16083 2.06956 1.94683 1.84814 1.94423 1.90571 1.91281 1.90448 -0.01290 3.12199 -3.13718 -0.00229 0.03075 -3.09738 -3.12782 0.02722 -0.00459 3.13769 -3.13951 0.00277 0.00616 -3.13586 -3.13613 0.00503 0.00965 -3.10508 -3.13155 0.03691 0.00685 -3.13514 -0.02865 3.09891 3.08423 -0.07140 0.50248 2.61512 -1.57201 -2.60955 -0.49690 1.59915 -0.59774 2.51595 2.55678 -0.61272 1.05897 3.13021 -1.08461 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 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 0.00001 0.00000 0.00000 0.00001 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 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 0.00006 -0.00005 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00006 -0.00005 0.00003 -0.00019 0.00016 0.00000 0.00003 -0.00003 -0.00013 0.00020 -0.00002 0.00003 -0.00020 0.00010 0.00000 -0.00006 0.00005 -0.00009 -0.00007 0.00001 0.00004 0.00004 0.00005 -0.00006 0.00002 -0.00005 0.00008 0.00001 0.00006 0.00011 0.00000 0.00005 -0.00002 0.00000 0.00005 0.00007 -0.00006 -0.00007 -0.00008 -0.00009 0.00013 0.00022 0.00014 0.00023 0.00139 0.00138 -0.00013 -0.00018 -0.00024 -0.00029 0.00326 0.00334 0.00360 0.00337 0.00345 0.00370 -0.00085 -0.00088 -0.00080 -0.00083 -0.00114 -0.00113 -0.00118 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 0.00006 -0.00005 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00006 -0.00005 0.00003 -0.00019 0.00016 0.00000 0.00003 -0.00003 -0.00013 0.00020 -0.00002 0.00003 -0.00020 0.00010 0.00000 -0.00006 0.00005 -0.00009 -0.00007 0.00001 0.00004 0.00004 0.00005 -0.00006 0.00002 -0.00005 0.00008 0.00001 0.00006 0.00011 0.00000 0.00005 -0.00002 0.00000 0.00005 0.00007 -0.00006 -0.00007 -0.00008 -0.00009 0.00013 0.00022 0.00014 0.00023 0.00139 0.00138 -0.00013 -0.00018 -0.00024 -0.00029 0.00326 0.00334 0.00360 0.00337 0.00345 0.00370 -0.00085 -0.00088 -0.00080 -0.00083 -0.00114 -0.00113 -0.00118 2.61317 2.63533 2.04580 2.63359 2.04939 2.63605 2.04670 2.67078 2.55472 2.63642 2.84350 2.76902 2.06107 2.05988 2.06818 2.31277 2.31160 2.67948 2.07097 2.06038 2.07100 2.06456 2.12515 2.09334 2.10047 2.09506 2.08763 2.09704 2.08163 2.10451 2.11838 2.15646 2.00834 2.02150 2.07753 2.18380 2.16403 2.01959 2.09949 1.91332 1.95414 1.93545 1.90175 1.88041 1.87682 2.05358 2.06835 2.16088 2.06947 1.94676 1.84814 1.94427 1.90575 1.91286 1.90442 -0.01288 3.12194 -3.13710 -0.00228 0.03081 -3.09728 -3.12782 0.02727 -0.00461 3.13769 -3.13946 0.00284 0.00610 -3.13593 -3.13621 0.00494 0.00978 -3.10485 -3.13141 0.03715 0.00824 -3.13377 -0.02877 3.09873 3.08400 -0.07169 0.50574 2.61847 -1.56841 -2.60618 -0.49346 1.60286 -0.59858 2.51508 2.55598 -0.61355 1.05783 3.12908 -1.08578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.005896 0.001220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.455578e-08 Grimme-D2 -0.0115315449 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 0.000000 1.382816 0.000000 2.408684 1.393642 0.000000 2.793015 2.416829 1.394924 0.000000 2.463063 2.830804 2.448704 1.413326 0.000000 1.394562 2.384315 2.748060 2.379434 1.395161 0.000000 1.082587 2.158763 3.400936 3.875265 3.429081 2.150281 0.000000 2.142372 1.084490 2.147552 3.396502 3.915255 3.374235 2.495664 0.000000 3.383113 2.142688 1.083067 2.157789 3.430381 3.831058 4.290299 2.459004 0.000000 3.864881 4.334118 3.810212 2.515285 1.504724 2.574048 4.723209 5.418353 4.672510 0.000000 4.554498 4.779344 3.995411 2.626236 2.134590 3.395104 5.491568 5.837812 4.684201 1.090640 0.000000 4.134636 4.859167 4.565380 3.385355 2.163058 2.768712 4.823315 5.927156 5.499888 1.090069 1.774913 0.000000 4.384463 4.853811 4.313392 3.039368 2.153276 3.112996 5.205933 5.919740 5.129438 1.094422 1.764957 1.761988 0.000000 2.421792 3.694659 4.211429 3.741349 2.481143 1.465313 2.598993 4.562282 5.293958 3.001337 3.989209 2.697248 3.389939 0.000000 2.732010 4.095252 4.884475 4.648107 3.506625 2.304370 2.455026 4.775124 5.941897 4.099416 5.011888 3.649321 4.581143 1.223873 0.000000 3.459574 4.626836 4.928767 4.204558 2.840206 2.314010 3.706047 5.550395 5.992275 2.809914 3.875947 2.399560 2.864359 1.223245 2.158733 0.000000 4.143546 3.676237 2.420335 1.351900 2.333340 3.588934 5.225178 4.561515 2.700122 2.718676 2.335536 3.720227 3.097516 4.813390 5.802858 5.054128 0.000000 5.017626 4.195545 2.802347 2.381576 3.645423 4.760572 6.082735 4.840674 2.493594 4.132180 3.643879 5.123842 4.446166 6.091301 7.016466 6.412411 1.417905 0.000000 5.064252 4.115630 2.790815 2.710971 4.021643 4.990532 6.086334 4.627622 2.291695 4.662162 4.145154 5.545505 5.172027 6.370546 7.156808 6.860904 2.086341 1.095929 0.000000 5.995589 5.256470 3.867987 3.253177 4.342955 5.585181 7.072587 5.928958 3.576017 4.493086 3.810757 5.476401 4.710207 6.823647 7.805253 7.008893 2.011424 1.090323 1.781958 0.000000 5.081493 4.133650 2.803809 2.718780 4.029173 4.997226 6.104306 4.645377 2.300402 4.683380 4.383837 5.725014 4.829361 6.362075 7.297522 6.679529 2.084545 1.095935 1.791029 1.781185 0.000000 C8H9NO3 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 0 158.09050000000002 AuxInfo=1/0/N:10,18,2,1,3,5,6,4,14,15,16,17/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21C3C3C3C3C3C3HHHCHHHNO1O1OCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s10;s10;s10;s6;s14;s14;s4;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8667290 0.6648909 0.5045578 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2850 NPrTT= 15996 LenC2= 2670 LenP2D= 9792. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 213 RedAO= T EigKep= 3.94D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -590.410677965654 -590.410677966 1 5.866141229672e+02 -2.776945161384e+03 9.007868108479e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 173905 IEndB= 173905 NGot= 268435456 MDV= 268329042 LenX= 268329042 LenY= 268277976 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 268435029 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 66 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 66 NMatS0= 66 NMatT0= 0 NMatD0= 66 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.13D-14 1.52D-09 XBig12= 6.57D+01 4.00D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.13D-14 1.52D-09 XBig12= 1.01D+01 8.96D-01. 63 vectors produced by pass 2 Test12= 1.13D-14 1.52D-09 XBig12= 2.19D-01 6.27D-02. 63 vectors produced by pass 3 Test12= 1.13D-14 1.52D-09 XBig12= 2.03D-03 6.57D-03. 63 vectors produced by pass 4 Test12= 1.13D-14 1.52D-09 XBig12= 1.98D-05 5.64D-04. 63 vectors produced by pass 5 Test12= 1.13D-14 1.52D-09 XBig12= 1.02D-07 3.54D-05. 54 vectors produced by pass 6 Test12= 1.13D-14 1.52D-09 XBig12= 5.25D-10 2.19D-06. 16 vectors produced by pass 7 Test12= 1.13D-14 1.52D-09 XBig12= 2.25D-12 1.84D-07. 3 vectors produced by pass 8 Test12= 1.13D-14 1.52D-09 XBig12= 9.19D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 451 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.790 1.891 156.354 -2.719 -3.056 64.962 137.661 5.342 140.278 -3.997 -8.133 66.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3271.800S 2019-06-18T23:16:55.000+02:00 -19.30358 -19.30303 -19.30231 -14.69336 -10.36829 -10.35378 -10.33765 -10.32614 -10.30775 -10.30724 -10.30533 -10.28540 -1.33833 -1.17633 -1.15841 -0.98453 -0.90036 -0.88492 -0.81418 -0.79859 -0.76708 -0.69628 -0.67791 -0.64101 -0.63084 -0.60848 -0.59169 -0.57699 -0.56971 -0.55849 -0.50685 -0.50482 -0.50440 -0.48230 -0.46119 -0.45786 -0.45103 -0.41630 -0.41228 -0.39355 -0.39154 -0.38049 -0.33741 -0.30154 -0.00816 0.06412 0.08249 0.17339 0.19657 0.21312 0.22570 0.23630 0.24197 0.25038 0.26113 0.26496 0.27991 0.28953 0.29372 0.31623 0.34425 0.36537 0.38519 0.40092 0.41032 0.46672 0.50322 0.54852 0.55522 0.58953 0.59786 0.60654 0.62724 0.63294 0.64020 0.66060 0.68161 0.68484 0.69020 0.69408 0.72009 0.72926 0.74749 0.77154 0.78464 0.79736 0.82177 0.84106 0.85305 0.87591 0.88580 0.91377 0.92094 0.92858 0.93806 0.95174 0.96501 0.96908 0.98081 0.99831 1.02388 1.03186 1.04351 1.05449 1.06049 1.09097 1.11592 1.12500 1.13260 1.14782 1.17348 1.18712 1.19869 1.23196 1.26519 1.29105 1.30257 1.34216 1.35925 1.39578 1.39958 1.43295 1.44235 1.45462 1.48451 1.50520 1.53388 1.54606 1.56454 1.60921 1.72296 1.73017 1.77034 1.78177 1.80383 1.82482 1.86080 1.87154 1.88483 1.89462 1.92577 1.95609 1.96354 1.97038 1.97964 1.99709 2.00995 2.02150 2.03182 2.05408 2.08133 2.09241 2.09960 2.12519 2.12699 2.13517 2.14577 2.15272 2.17983 2.18602 2.21299 2.22613 2.23385 2.27363 2.28714 2.32578 2.36011 2.37786 2.42328 2.43579 2.47327 2.49269 2.50192 2.51832 2.56946 2.57842 2.61537 2.63061 2.64718 2.66617 2.67479 2.68859 2.71580 2.73766 2.75983 2.76642 2.80305 2.81340 2.81717 2.84997 2.86844 2.89991 2.93687 2.94192 2.97037 2.97665 3.00099 3.01694 3.13283 3.16634 3.22467 3.23585 3.28707 3.32290 3.33409 3.39738 3.44920 3.50852 3.52475 3.55502 3.55981 3.58560 3.92777 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 H H H C H H H N O O O C H H H -0.130175 -0.166482 -0.174539 0.311245 0.049237 0.153095 0.177537 0.169435 0.169663 -0.401106 0.152550 0.148357 0.166615 0.380584 -0.402540 -0.398909 -0.518789 -0.148406 0.148526 0.165170 0.148932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 14 15 16 17 18 C C C C C C C N O O O C 0.047362 0.002953 -0.004876 0.311245 0.049237 0.153095 0.066416 0.380584 -0.402540 -0.398909 -0.518789 0.314222 0.00000 -2.68178739e+00 8.29751914e-01 1.66588983e-02 1.68789625e+02 1.89120713e+00 1.56353599e+02 -2.71875048e+00 -3.05598567e+00 6.49621656e+01 -25.9220 -9.3340 -0.0004 -0.0003 0.0011 4.3639 50.0101 64.0803 113.3095 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 45.8314 63.8498 113.2598 138.3880 188.5726 205.4412 260.9585 292.9787 309.1811 362.4214 382.9392 434.3521 509.0786 522.1173 558.4372 635.6973 655.8908 720.5518 769.4233 804.7644 826.9869 834.9270 919.6499 927.0546 997.9352 1052.4527 1069.1516 1116.0572 1129.1551 1182.8100 1196.2641 1214.4070 1234.2787 1251.7525 1328.5519 1366.5162 1429.9180 1466.8153 1473.4746 1486.3086 1492.7220 1499.2562 1503.3114 1518.3769 1544.7411 1665.8939 1670.9200 1705.2332 3054.3484 3093.7289 3133.8495 3171.3239 3186.6998 3200.8945 3241.8785 3263.4306 3269.2369 3.2265 7.0951 2.7217 1.4269 2.9254 4.8929 1.7508 3.3121 1.9902 5.3482 3.4250 6.0828 4.0684 5.5746 4.0549 4.9701 6.1662 2.4017 2.8418 4.9043 2.8436 5.6047 1.4512 3.6432 1.3036 1.8744 1.5009 2.6429 3.0345 1.2833 1.2388 1.6974 2.0010 2.3171 3.3745 4.9290 1.2333 2.8293 1.7895 1.1756 1.1454 1.0546 1.0896 2.0633 3.1071 6.7836 8.7958 9.9942 1.0331 1.0399 1.1076 1.0982 1.1034 1.1040 1.0900 1.0942 1.0953 0.0040 0.0170 0.0206 0.0161 0.0613 0.1217 0.0702 0.1675 0.1121 0.4139 0.2959 0.6761 0.6212 0.8954 0.7450 1.1833 1.5629 0.7347 0.9912 1.8714 1.1458 2.3019 0.7232 1.8448 0.7649 1.2232 1.0108 1.9395 2.2796 1.0578 1.0445 1.4749 1.7961 2.1391 3.5092 5.4230 1.4858 3.5866 2.2892 1.5301 1.5037 1.3966 1.4508 2.8026 4.3684 11.0918 14.4689 17.1225 5.6784 5.8641 6.4090 6.5073 6.6016 6.6646 6.7493 6.8661 6.8970 1.7891 0.4191 7.9489 3.2559 0.2341 0.9241 0.5557 6.6418 0.7029 3.0526 2.6892 1.2763 1.5550 6.4683 2.5585 4.2710 6.9670 8.5143 70.5438 35.1159 20.9768 31.4900 3.0921 37.5747 1.6374 27.6186 4.2512 49.2993 54.5504 1.5473 2.6043 6.6280 2.0990 87.9732 346.5919 60.2966 6.9454 311.4627 99.5352 13.8057 34.2535 11.7210 39.3431 14.7635 123.4011 81.3300 372.4698 109.0602 63.7211 17.5480 41.0788 12.8593 22.2957 8.0805 7.5641 0.5790 2.8331 6 6 6 6 6 6 1 1 1 6 1 1 1 7 8 8 8 6 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -590.410678 1.99E-9 1.333E-5 0.1656101 0.1765405 C01 [X(C8H9N1O3)] -2.7922121 0.2877967 -0.038396 -0.1428704 -0.282946 -0.0057342 0.1480211 -0.3385659 -0.0089924 -0.0749231 -0.0277368 -0.1364842 0.1356238 0.3197643 0.0363964 -0.0811161 0.0210529 0.014654 0.0083258 0.0253074 -0.1370612 -0.0057527 -0.1511549 -0.0075802 0.3619835 -0.1075045 0.0171529 0.0366805 0.0033173 -0.203791 0.4973547 -1.0064294 -0.0709346 -1.221014 1.244134 0.0431036 -0.0838405 0.0546213 0.2006932 0.0097468 0.6867169 0.0559806 -0.052569 0.0882943 0.0177552 0.0835792 0.0118957 -0.0574051 -0.4177162 0.0207772 -0.0185803 0.0731706 0.4240784 0.0641201 -0.0416892 0.033981 -0.0004983 0.0880567 0.0755174 0.0036667 0.0310561 0.0655949 -0.0171037 0.0278931 0.003482 0.1671971 0.0575363 -0.0762989 -0.0092033 -0.0750988 -0.0316193 -0.0191729 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-0.000007515 -0.000010026 0.000001071 -0.000010017 0.000009384 0.000005306 0.000019067 -0.000000636 158.09050000000002 AuxInfo=1/0/N:10,18,2,1,3,5,6,4,14,15,16,17/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21C3C3C3C3C3C3HHHCHHHNO1O1OCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s10;s10;s10;s6;s14;s14;s4;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;