Gaussian 09 GINC-KIMIK2031 CBGUSER 000116139 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,12,14,15,9,10,13,16,8,5,6,7,11,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34OO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s5;s5;s6;s2s4s6;s9s10;s4;s8;s8;s3s13;s14;s15;s17s18;s9;s10;s12;s13;s13;s4;s14;s15;s16;s16;s17;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14606.inp" -scrdir="/scratch/" chk=000116139.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116139 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 7 33 11 16 34 11 13 25 7 8 9 7 10 11 14 15 12 20 12 21 22 16 23 24 17 26 18 27 28 29 19 30 19 31 32 1.3654 0.9698 1.2427 1.4217 0.9725 1.3987 1.4453 1.0147 1.3962 1.4468 1.396 1.3948 1.395 1.4566 1.3948 1.3948 1.3948 1.0878 1.3948 1.0863 1.0861 1.5178 1.095 1.0945 1.3949 1.0875 1.3948 1.0875 1.0939 1.0947 1.3949 1.086 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 16 11 11 13 7 7 8 7 7 10 1 1 5 5 5 14 5 5 12 6 6 12 2 2 4 9 9 10 4 4 4 16 16 23 8 8 17 8 8 18 3 3 3 13 13 28 14 14 19 15 15 19 17 17 18 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 34 13 25 25 8 9 9 10 11 11 5 6 6 14 15 15 12 20 20 12 21 21 4 6 6 10 22 22 16 23 24 23 24 24 17 26 26 18 27 27 13 28 29 28 29 29 19 30 30 19 31 31 18 32 32 111.4744 107.4319 123.4747 119.9988 116.4399 121.0291 119.8278 119.1431 120.0049 121.0161 118.979 120.26 119.661 120.0789 120.0136 119.9842 120.0022 120.0933 120.9616 118.945 119.9963 122.3703 117.6054 122.6674 120.4094 116.9139 119.9988 119.9753 120.0244 111.551 106.4334 109.3368 110.3466 110.2734 108.7917 119.9971 120.9443 119.0586 119.9975 120.943 119.0595 109.3997 108.1038 108.4595 110.4869 111.8053 108.4905 120.0028 120.0056 119.9916 120.0095 120.003 119.9875 119.991 120.0025 120.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 33 33 34 34 34 13 13 25 25 11 11 11 25 25 25 8 8 9 9 7 7 9 9 7 7 8 8 10 10 11 11 7 7 11 11 7 7 10 10 5 5 15 15 5 5 14 14 5 5 20 20 6 6 21 21 4 4 4 23 23 23 24 24 24 8 8 26 26 8 8 27 27 14 14 30 30 15 15 31 31 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 16 16 16 11 11 11 11 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 13 28 29 2 6 2 6 16 23 24 16 23 24 1 6 1 6 14 15 14 15 12 20 12 20 1 5 1 5 12 21 12 21 2 4 2 4 17 26 17 26 18 27 18 27 10 22 10 22 9 22 9 22 3 28 29 3 28 29 3 28 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 -0.1156 179.9527 60.2757 -179.3589 -61.9141 0.0072 -178.8876 -176.4848 4.6204 -89.9997 149.5865 32.2362 86.6075 -33.8063 -151.1566 0.0009 179.9323 -179.9373 -0.0059 -89.9403 89.9763 89.9983 -90.0851 0.0059 179.8893 -179.9335 -0.05 179.9368 0.005 -0.0328 -179.9645 -0.004 -178.0303 179.9661 1.9398 31.0501 -150.0286 -148.9197 30.0016 179.9043 -0.0326 -0.0122 -179.9491 -179.901 0.0297 0.0156 179.9463 -0.005 179.5519 -179.8908 -0.3339 0.004 -179.5526 178.1229 -1.4337 -61.5207 179.5808 58.6416 56.5696 -62.3289 176.7319 176.7839 57.8854 -63.0538 0.0041 -179.9764 179.9422 -0.0383 -0.0109 179.9739 -179.9428 0.0419 0.0007 -179.9861 179.9812 -0.0057 0.0027 179.9895 -179.982 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 10440 NPrTT= 53745 LenC2= 9034 LenP2D= 29345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00531 0.00592 0.00745 0.01010 0.01207 0.01903 0.01941 0.01970 0.02085 0.02143 0.02149 0.02153 0.02155 0.02157 0.02157 0.02157 0.02159 0.02160 0.02162 0.02170 0.02197 0.02244 0.02316 0.03342 0.03976 0.04577 0.05116 0.05604 0.05978 0.06340 0.09593 0.11932 0.12756 0.14197 0.14766 0.15861 0.15928 0.15990 0.15997 0.16000 0.16005 0.16005 0.16039 0.16606 0.18867 0.21740 0.21960 0.22033 0.22198 0.22548 0.23056 0.23693 0.23883 0.24830 0.24894 0.26315 0.27122 0.29254 0.31474 0.32513 0.34201 0.34390 0.34482 0.34577 0.35078 0.35102 0.35152 0.35261 0.35269 0.35279 0.35315 0.35583 0.37443 0.38836 0.40503 0.40734 0.41655 0.42191 0.42531 0.44342 0.45017 0.45544 0.46371 0.46413 0.46455 0.46507 0.46601 0.47310 0.47773 0.49622 0.50504 0.53014 0.53085 0.83626 0.86537 RFO step: Lambda=-9.64224733D-08. 1 2 3 0.00163813 0.00000172 0.00000000 0.00000107 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D74 D75 D76 D77 D78 D79 D80 2.67199 1.87897 2.41085 2.77945 1.87411 2.61275 2.78294 1.94011 2.69718 2.82539 2.67629 2.68812 2.68077 2.86277 2.69442 2.68706 2.66763 2.07081 2.65918 2.06926 2.06796 2.91619 2.08699 2.09007 2.67155 2.07316 2.66700 2.07077 2.08352 2.09323 2.67080 2.07042 2.67389 2.07036 2.06978 1.92840 1.87793 2.11016 2.05825 2.11101 2.11059 2.06364 2.10875 2.05716 2.20319 2.02280 2.09227 2.06539 2.12505 2.11748 2.09961 2.06601 2.11180 2.07102 2.10004 2.12029 2.03365 2.12923 2.12311 2.10789 2.05218 2.08820 2.09633 2.09861 1.95713 1.88298 1.90442 1.90986 1.90183 1.90710 2.10684 2.09008 2.08388 2.10866 2.07924 2.09514 1.95088 1.83418 1.94347 1.91776 1.91187 1.90393 2.09882 2.08785 2.09641 2.09992 2.08928 2.09396 2.08605 2.09847 2.09864 -0.05505 3.05390 1.08449 -3.11926 -1.06023 0.03624 -3.10498 3.08557 -0.05564 -1.43043 2.74841 0.67828 1.80622 -0.29812 -2.36826 -0.03223 -3.14004 3.08812 -0.01969 -0.90532 2.25046 2.25806 -0.86934 0.01968 3.13353 3.14005 -0.02928 -3.10430 0.00401 0.02857 3.13688 0.01229 -3.13557 -3.12148 0.01385 3.13469 -0.00728 -0.01548 3.12574 -3.13596 -0.06889 -0.00829 3.05878 3.13189 -0.02753 0.00407 3.12784 -0.00414 3.12784 -3.11753 0.01445 -0.01236 3.13885 3.13584 0.00387 -1.07538 -3.10465 1.08722 1.01332 -1.01596 -3.10727 3.09760 1.06833 -1.02298 0.00285 3.12850 -3.06449 0.06116 0.00562 3.13976 -3.11798 0.01616 0.00693 3.14104 -3.11865 0.01546 -0.01115 3.13794 3.13792 0.00381 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00008 -0.00007 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00005 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00007 0.00010 -0.00004 0.00000 -0.00005 0.00004 0.00006 -0.00006 -0.00008 0.00001 0.00001 -0.00005 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00017 0.00003 -0.00026 0.00006 0.00000 -0.00006 0.00010 0.00007 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0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00008 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00010 -0.00004 -0.00009 0.00012 -0.00009 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00003 0.00006 -0.00016 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00047 0.00030 0.00034 0.00041 0.00063 0.00057 0.00079 -0.00006 -0.00025 -0.00017 -0.00022 -0.00041 -0.00033 0.00001 0.00003 0.00002 0.00005 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-0.00008 0.00008 0.00007 -0.00015 -0.00001 0.00004 -0.00003 -0.00008 0.00003 -0.00020 0.00018 -0.00006 0.00014 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00009 0.00003 0.00003 -0.00012 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00014 -0.00030 0.00044 0.00055 0.00057 0.00104 0.00137 0.00045 0.00077 -0.00203 -0.00222 -0.00229 -0.00144 -0.00163 -0.00170 -0.00006 0.00010 -0.00011 0.00005 0.00004 0.00000 0.00009 0.00004 0.00000 -0.00006 -0.00004 -0.00010 0.00008 -0.00008 0.00033 0.00017 0.00006 0.00015 -0.00017 -0.00007 -0.00121 -0.00153 -0.00096 -0.00128 0.00001 0.00001 0.00005 0.00005 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 0.00000 0.00004 0.00006 -0.00001 -0.00003 -0.00011 -0.00013 -0.00003 -0.00017 -0.00007 0.00008 -0.00006 0.00004 0.00031 0.00017 0.00028 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00004 0.00003 2.67196 1.87897 2.41079 2.77940 1.87408 2.61275 2.78301 1.94010 2.69718 2.82535 2.67632 2.68815 2.68074 2.86274 2.69442 2.68707 2.66760 2.07081 2.65921 2.06925 2.06796 2.91614 2.08697 2.09004 2.67155 2.07316 2.66700 2.07077 2.08352 2.09327 2.67080 2.07042 2.67389 2.07036 2.06978 1.92845 1.87798 2.11031 2.05831 2.11076 2.11065 2.06364 2.10870 2.05722 2.20330 2.02263 2.09231 2.06540 2.12499 2.11752 2.09960 2.06599 2.11182 2.07099 2.10004 2.12026 2.03376 2.12915 2.12319 2.10797 2.05203 2.08819 2.09637 2.09858 1.95705 1.88301 1.90422 1.91004 1.90177 1.90724 2.10685 2.09010 2.08385 2.10868 2.07926 2.09511 1.95090 1.83427 1.94350 1.91779 1.91175 1.90389 2.09882 2.08785 2.09640 2.09992 2.08927 2.09397 2.08604 2.09847 2.09865 -0.05519 3.05360 1.08494 -3.11871 -1.05967 0.03728 -3.10361 3.08603 -0.05487 -1.43246 2.74619 0.67598 1.80478 -0.29975 -2.36996 -0.03229 -3.13994 3.08801 -0.01963 -0.90528 2.25046 2.25815 -0.86930 0.01967 3.13347 3.14001 -0.02939 -3.10422 0.00393 0.02890 3.13705 0.01235 -3.13542 -3.12165 0.01377 3.13348 -0.00880 -0.01644 3.12446 -3.13596 -0.06888 -0.00825 3.05883 3.13191 -0.02754 0.00405 3.12779 -0.00416 3.12784 -3.11749 0.01451 -0.01237 3.13882 3.13573 0.00374 -1.07541 -3.10483 1.08715 1.01339 -1.01602 -3.10723 3.09792 1.06850 -1.02270 0.00282 3.12846 -3.06452 0.06111 0.00560 3.13975 -3.11797 0.01617 0.00692 3.14103 -3.11864 0.01547 -0.01111 3.13797 3.13795 0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.006559 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.734874e-07 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 7 33 11 16 34 11 13 25 7 8 9 7 10 11 14 15 12 20 12 21 22 16 23 24 17 26 18 27 28 29 19 30 19 31 32 1.414 0.9943 1.2758 1.4708 0.9917 1.3826 1.4727 1.0267 1.4273 1.4951 1.4162 1.4225 1.4186 1.5149 1.4258 1.4219 1.4117 1.0958 1.4072 1.095 1.0943 1.5432 1.1044 1.106 1.4137 1.0971 1.4113 1.0958 1.1026 1.1077 1.4133 1.0956 1.415 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 16 11 11 13 7 7 8 7 7 10 1 1 5 5 5 14 5 5 12 6 6 12 2 2 4 9 9 10 4 4 4 16 16 23 8 8 17 8 8 18 3 3 3 13 13 28 14 14 19 15 15 19 17 17 18 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 34 13 25 25 8 9 9 10 11 11 5 6 6 14 15 15 12 20 20 12 21 21 4 6 6 10 22 22 16 23 24 23 24 24 17 26 26 18 27 27 13 28 29 28 29 29 19 30 30 19 31 31 18 32 32 110.4889 107.5977 120.9033 117.9289 120.9522 120.928 118.2379 120.8227 117.8665 126.2337 115.898 119.8781 118.3382 121.7563 121.3226 120.2989 118.3737 120.997 118.6607 120.3232 121.4835 116.5198 121.9957 121.6452 120.7733 117.5815 119.6453 120.1108 120.2415 112.1354 107.8866 109.1153 109.427 108.9671 109.2687 120.7132 119.7528 119.3977 120.8175 119.1319 120.0426 111.7774 105.0908 111.3525 109.8796 109.542 109.0871 120.2533 119.6251 120.1153 120.3166 119.7067 119.9753 119.5221 120.2333 120.2432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 33 33 34 34 34 13 13 25 25 11 11 11 25 25 25 8 8 9 9 7 7 9 9 7 7 8 8 10 10 11 11 7 7 11 11 7 7 10 10 5 5 15 15 5 5 14 14 5 5 20 20 6 6 21 21 4 4 4 23 23 23 24 24 24 8 8 26 26 8 8 27 27 14 14 30 30 15 15 31 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 16 16 16 11 11 11 11 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 6 13 28 29 2 6 2 6 16 23 24 16 23 24 1 6 1 6 14 15 14 15 12 20 12 20 1 5 1 5 12 21 12 21 2 4 2 4 17 26 17 26 18 27 18 27 10 22 10 22 9 22 9 22 3 28 29 3 28 29 3 28 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 -3.1542 174.9756 62.1369 -178.7204 -60.747 2.0764 -177.902 176.7904 -3.1881 -81.9576 157.4725 38.8624 103.4887 -17.0811 -135.6912 -1.8467 -179.9108 176.9362 -1.1279 -51.8712 128.9419 129.3774 -49.8095 1.1273 179.5378 179.9116 -1.6779 -177.8631 0.2298 1.6372 179.73 0.7042 -179.6548 -178.8477 0.7933 179.6044 -0.4169 -0.8867 179.092 -179.6774 -3.9469 -0.4752 175.2553 179.4441 -1.5774 0.2334 179.2119 -0.2373 179.2121 -178.6215 0.8279 -0.7084 179.843 179.6704 0.2218 -61.6147 -177.8836 62.2932 58.0587 -58.2102 -178.0335 177.4797 61.2108 -58.6125 0.1631 179.25 -175.5824 3.5045 0.3221 179.8952 -178.6471 0.926 0.3972 179.9681 -178.6852 0.8857 -0.6387 179.7904 179.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,12,14,15,9,10,13,16,8,5,6,7,11,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34OO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s5;s5;s6;s2s4s6;s9s10;s4;s8;s8;s3s13;s14;s15;s17s18;s9;s10;s12;s13;s13;s4;s14;s15;s16;s16;s17;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649555 0.000000 5.952105 4.460740 0.000000 4.121040 2.318867 2.870813 0.000000 2.394790 4.244114 6.883125 4.810654 0.000000 2.386416 2.344928 4.862597 2.433627 2.418025 0.000000 1.365441 2.871766 5.794869 3.668113 1.396158 1.394828 0.000000 2.830683 5.211851 8.000103 6.099946 1.446830 3.749436 2.474891 0.000000 3.665347 5.000466 7.154550 5.025529 1.395978 2.789590 2.415960 2.451381 0.000000 3.660102 3.536109 5.242200 2.838498 2.792158 1.394966 2.416091 4.238857 2.415871 0.000000 2.821787 1.242729 3.922837 1.398694 3.758889 1.456626 2.482163 4.957032 4.246065 2.456949 0.000000 4.155227 4.717722 6.422812 4.209991 2.418044 2.415960 2.789802 3.734039 1.394828 1.394797 3.740359 0.000000 5.134899 2.871111 2.399711 1.445347 6.170841 3.797916 4.938682 7.397697 6.461501 4.256931 2.505089 5.637834 0.000000 3.472771 5.760468 9.077705 6.959779 2.461265 4.578944 3.330291 1.394842 3.304896 5.081493 5.705407 4.560573 8.206367 0.000000 3.473015 5.988556 8.217009 6.741017 2.460868 4.579383 3.330132 1.394803 3.305144 5.082250 5.706177 4.561309 8.003211 2.415929 0.000000 5.454918 3.529612 1.421710 2.450418 6.741545 4.569960 5.487574 7.834148 7.176743 5.192923 3.324340 6.502100 1.517835 8.754414 8.206887 0.000000 4.489539 6.921096 10.213961 8.240149 3.739718 5.898153 4.584916 2.415959 4.555384 6.444994 6.965600 5.875277 9.449258 1.394909 2.789682 9.893638 0.000000 4.489612 7.111938 9.457160 8.056125 3.739365 5.898389 4.584693 2.415850 4.555494 6.445499 6.966118 5.875772 9.273262 2.789624 1.394816 9.412514 2.415850 0.000000 4.919855 7.523367 10.384733 8.725402 4.236602 6.457663 5.097707 2.789774 5.066313 7.028555 7.517201 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1.095281 6.000498 9.375815 8.401528 9.869795 10.690271 7.796464 4.343228 4.348670 11.671147 11.009540 2.514585 2.514011 0.000000 0.994307 5.242294 5.408240 3.625240 2.492584 3.270841 1.993020 2.377228 3.896362 4.423231 3.974199 4.679073 4.901582 2.294414 3.437581 5.746636 3.312147 4.186099 4.138124 4.603273 5.369275 5.756431 4.901802 5.617530 2.717195 2.262143 4.047211 6.704857 6.077872 3.868380 5.154113 5.084646 0.000000 3.932770 4.044025 0.991738 2.641093 5.745384 4.270440 4.497114 6.442779 6.615744 5.404414 3.448511 6.477295 2.677965 6.092085 7.784993 2.007205 7.176208 8.658178 8.394674 7.603452 5.622322 7.392519 3.031608 3.679327 2.760585 5.208101 8.268512 2.876313 2.393944 7.227674 9.691706 9.269386 4.641640 0.000000 0.6717026 0.1938184 0.1592432 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 10440 NPrTT= 53745 LenC2= 9107 LenP2D= 29386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.545281567670 -859.469296426831 0.075985140839 -859.729191071669 -0.259894644838 -859.817863170620 -0.088672098951 -859.893351352183 -0.075488181563 -859.898036799620 -0.004685447438 -859.898823708533 -0.000786908913 -859.899044787121 -0.000221078588 -859.899053774672 -0.000008987551 -859.899148705502 -0.000094930830 -859.899148208128 0.000000497374 -859.899149082665 -0.000000874537 -859.899149124071 -0.000000041406 -859.899149179456 -0.000000055385 -859.899149184018 -0.000000004562 -859.899149184076 -0.000000000058 -859.899149184097 -0.000000000021 -859.899149184075 0.000000000023 -859.899149184 18 8.570741781887e+02 -4.699614085116e+03 1.636270461203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46029449e+00 -1.02159117e+00 -5.72679474e-01 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018412290 0.015162981 0.004535143 0.013073826 0.028181804 0.025180169 0.020818197 -0.003408535 -0.027926182 -0.012432775 -0.005195441 -0.005008227 0.003026670 -0.019861530 -0.004534472 0.014480427 -0.009051387 -0.008151913 -0.005332809 0.000987343 0.002697653 -0.003432691 0.005822633 0.000923561 -0.000337789 -0.008230915 -0.002773603 -0.005876863 -0.013909679 -0.005125203 0.013267808 -0.004050041 -0.005211725 0.002949419 -0.013854721 -0.002842663 0.002801279 0.002116370 0.014000557 -0.005125586 -0.001393901 0.014042878 -0.000586902 0.006148579 -0.013357336 0.000806129 0.009295705 0.012394892 -0.007367429 -0.000076630 0.008971974 -0.004404006 0.005133532 -0.009909654 -0.012072027 0.005905024 -0.000371375 -0.006073478 0.000465289 -0.000807888 0.006676316 0.000388450 0.002397635 0.000279855 -0.006036869 -0.001270137 0.008775421 -0.001370523 -0.000464475 -0.001016787 0.001890666 0.006737426 -0.003821472 -0.004597221 -0.002127902 0.004252222 -0.003128269 0.003317370 0.005244233 -0.001493494 -0.003106975 0.005885256 0.001281070 -0.000937057 -0.006432497 0.006761967 0.008877546 -0.003813808 -0.000116686 0.005330954 -0.002038266 0.002790330 -0.005492784 -0.006004167 0.002998389 -0.000175064 -0.020473454 0.005836182 -0.002266160 -0.014106543 -0.005390473 -0.007546963 0.028181804 0.008881000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.937800611237 -859.937811406892 -0.000010795655 -859.937811363541 0.000000043352 -859.937811439350 -0.000000075809 -859.937811455714 -0.000000016364 -859.937811459410 -0.000000003696 -859.937811459477 -0.000000000067 -859.937811459532 -0.000000000055 -859.937811459518 0.000000000014 -859.937811460 9 8.557064755573e+02 -4.672280334832e+03 1.623306363085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13224 0.85954 0.93710 0.90857 1.15544 1.04244 1.27386 0.39630 0.29742 0.48985 1.13251 0.85921 0.96966 0.86293 1.15347 1.17637 1.04963 0.32648 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0.000005354 0.000003529 -0.000007292 0.000030076 0.000013699 0.000020467 242.16539999999986 AuxInfo=1/0/N:19,17,18,12,14,15,9,10,13,16,8,5,6,7,11,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34OO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s5;s5;s6;s2s4s6;s9s10;s4;s8;s8;s3s13;s14;s15;s17s18;s9;s10;s12;s13;s13;s4;s14;s15;s16;s16;s17;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000116139 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,12,14,15,9,10,13,16,8,5,6,7,11,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34OO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s5;s5;s6;s2s4s6;s9s10;s4;s8;s8;s3s13;s14;s15;s17s18;s9;s10;s12;s13;s13;s4;s14;s15;s16;s16;s17;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22145.inp" -scrdir="/scratch/" chk=000116139-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000116139 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000059 0.080477 0.024146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.353182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.3297277281 220 516 220 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,12,14,15,9,10,13,16,8,5,6,7,11,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34OO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s5;s5;s6;s2s4s6;s9s10;s4;s8;s8;s3s13;s14;s15;s17s18;s9;s10;s12;s13;s13;s4;s14;s15;s16;s16;s17;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.261688 0.000000 4.684094 4.319759 0.000000 2.673119 2.321651 2.990705 0.000000 2.459086 4.917636 6.610106 4.422865 0.000000 2.435616 2.429038 4.963115 2.479143 2.489532 0.000000 1.413956 3.752895 5.300508 2.996913 1.427288 1.422492 0.000000 2.900930 6.268344 7.328538 5.384290 1.495129 3.857450 2.542859 0.000000 3.736916 5.071520 7.467729 5.205810 1.416233 2.846382 2.440414 2.531999 0.000000 3.720275 2.793119 6.084077 3.735842 2.837051 1.418600 2.433585 4.332176 2.436804 0.000000 2.989391 1.275767 3.912866 1.382608 3.918092 1.514914 2.620296 5.163144 4.357085 2.486902 0.000000 4.232230 4.199731 7.247865 4.938838 2.461229 2.465289 2.819023 3.831988 1.411650 1.407179 3.806903 0.000000 4.016047 2.814224 2.495774 1.472668 5.894871 3.854676 4.468664 6.820245 6.647060 4.970586 2.484316 6.267264 0.000000 3.018083 6.808219 7.000454 5.591405 2.546537 4.522892 3.156190 1.425826 3.689962 5.219103 5.629388 4.898140 6.940697 0.000000 4.045333 7.300766 8.638304 6.503630 2.530305 4.904880 3.684453 1.421930 3.113208 5.195117 6.244155 4.469925 7.922600 2.445774 0.000000 4.875899 3.334346 1.470824 2.502552 6.663467 4.608231 5.275481 7.597090 7.360864 5.607693 3.258394 6.915579 1.543180 7.539288 8.832753 0.000000 4.194127 8.177903 8.052662 6.816039 3.843125 5.905345 4.511783 2.467919 4.890412 6.598841 6.973096 6.187326 8.100223 1.413724 2.823845 8.705059 0.000000 4.984209 8.590794 9.509770 7.581705 3.830184 6.201079 4.894446 2.463711 4.468341 6.577566 7.476938 5.851352 8.955527 2.822859 1.411314 9.845501 2.443448 0.000000 5.048887 8.982373 9.252343 7.721207 4.349098 6.628519 5.234880 2.854026 5.211575 7.186089 7.797242 6.594741 9.037460 2.451416 2.451521 9.791854 1.413326 1.414960 0.000000 4.620232 6.138912 8.483660 6.282871 2.166852 3.942101 3.431197 2.727212 1.095828 3.432788 5.452562 2.180735 7.731909 3.901763 2.911725 8.433928 4.891244 4.141279 4.995807 0.000000 4.576792 2.364376 6.183981 3.973867 3.931472 2.144444 3.409240 5.426539 3.443662 1.095004 2.597635 2.193641 4.972740 6.282475 6.269894 5.503382 7.672682 7.660055 8.280543 4.358914 0.000000 5.326495 4.825907 8.140882 5.886387 3.450242 3.454036 3.913335 4.707835 2.177212 2.174583 4.661358 1.094316 7.144675 5.807051 5.173524 7.736119 7.037698 6.521670 7.350629 2.513936 2.538579 0.000000 4.151338 3.841126 2.734581 2.094627 6.303020 4.547382 4.895320 7.038471 7.212338 5.778019 3.343001 6.997378 1.104386 7.057660 8.081224 2.175953 8.088281 8.995593 9.000483 8.270062 5.897030 7.933662 0.000000 4.702523 2.564714 3.436349 2.111584 6.337724 4.111552 4.946458 7.383366 6.925806 5.021403 2.654346 6.373472 1.106017 7.678651 8.395997 2.171215 8.878512 9.505498 9.725223 8.016731 4.833726 7.153080 1.802529 0.000000 1.843511 3.222541 3.253801 1.026664 3.976128 2.602354 2.587000 4.708855 4.987322 4.002438 2.072520 5.005891 2.185872 4.796675 5.824872 3.173839 5.941740 6.798632 6.851941 6.011618 4.482962 6.038759 2.363441 2.960981 0.000000 2.764416 6.356709 6.143841 5.090764 2.767682 4.243731 3.006226 2.188395 3.921794 5.042610 5.195112 4.926615 6.382362 1.097070 3.442200 6.796135 2.173663 3.917943 3.439388 4.311053 6.037321 5.870391 6.545845 7.199980 4.337519 0.000000 4.485831 7.230238 9.089408 6.699810 2.730345 4.912323 3.900258 2.177101 2.916207 4.986840 6.284068 4.148744 8.113908 3.438612 1.095806 9.114761 3.919556 2.177411 3.443781 2.615384 6.002197 4.721417 8.330874 8.451096 6.131655 4.348984 0.000000 5.861647 4.148515 2.055075 3.446513 7.728846 5.642406 6.326518 8.641884 8.428562 6.608950 4.230931 7.946664 2.180402 8.563123 9.853691 1.102551 9.686857 10.843684 10.771186 9.507944 6.422260 8.739838 2.499034 2.512350 4.094928 7.822103 10.125547 0.000000 5.150353 2.807997 2.139326 2.778552 6.584619 4.379655 5.261965 7.662651 7.090384 5.150622 3.047729 6.479240 2.179896 7.698985 8.918908 1.107692 8.951438 10.018421 10.037235 8.155212 4.892268 7.196247 3.090415 2.492743 3.605845 6.936564 9.140228 1.800370 0.000000 4.730566 8.740880 8.083497 7.237575 4.719575 6.582425 5.221398 3.456282 5.801633 7.361528 7.525774 7.042093 8.428888 2.174929 3.919361 8.899680 1.095620 3.438666 2.179848 5.841872 8.406547 7.908299 8.356339 9.294847 6.337328 2.494516 5.015111 9.842835 9.198570 0.000000 5.935057 9.417863 10.525588 8.480488 4.702757 7.049331 5.801163 3.452212 5.166178 7.330021 8.339915 6.516297 9.843277 3.918437 2.173615 10.805293 3.437517 1.095586 2.179787 4.707245 8.388516 7.084558 9.862030 10.333762 7.713615 5.013359 2.502902 11.790712 10.980483 4.346409 0.000000 6.030871 10.044624 10.108618 8.700475 5.444371 7.708102 6.305994 3.949306 6.280780 8.281341 8.844514 7.672695 9.974834 3.444536 3.444171 10.717281 2.180831 2.182411 1.095282 6.000499 9.375815 8.401528 9.869795 10.690271 7.796465 4.343228 4.348671 11.671147 11.009541 2.514586 2.514011 0.000000 0.994307 5.242294 5.408240 3.625241 2.492583 3.270841 1.993019 2.377228 3.896361 4.423230 3.974199 4.679072 4.901582 2.294414 3.437580 5.746636 3.312146 4.186098 4.138124 4.603273 5.369275 5.756431 4.901802 5.617530 2.717195 2.262143 4.047211 6.704857 6.077872 3.868380 5.154113 5.084646 0.000000 3.932771 4.044025 0.991738 2.641093 5.745384 4.270440 4.497115 6.442779 6.615744 5.404414 3.448511 6.477296 2.677966 6.092086 7.784993 2.007205 7.176209 8.658178 8.394675 7.603452 5.622321 7.392520 3.031609 3.679328 2.760585 5.208101 8.268512 2.876312 2.393945 7.227674 9.691706 9.269387 4.641640 0.000000 C15H15NO3 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 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,12,14,15,9,10,13,16,8,5,6,7,11,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34OO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s5;s5;s6;s2s4s6;s9s10;s4;s8;s8;s3s13;s14;s15;s17s18;s9;s10;s12;s13;s13;s4;s14;s15;s16;s16;s17;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6717026 0.1938184 0.1592432 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= 10440 NPrTT= 53745 LenC2= 9107 LenP2D= 29386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.612419717437 -859.501336022361 0.111083695076 -859.788060569084 -0.286724546723 -859.868564092123 -0.080503523038 -859.932382764846 -0.063818672723 -859.937147963188 -0.004765198342 -859.937583445238 -0.000435482050 -859.937754597715 -0.000171152476 -859.937765425540 -0.000010827826 -859.937724176169 0.000041249372 -859.937723636828 0.000000539340 -859.937724662083 -0.000001025254 -859.937724746374 -0.000000084291 -859.937724799283 -0.000000052910 -859.937724803367 -0.000000004084 -859.937724803489 -0.000000000122 -859.937724803496 -0.000000000007 -859.937724803537 -0.000000000041 -859.937724804 18 8.557071434828e+02 -4.672282032944e+03 1.623307436930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907151. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.85D+02 1.15D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.30D+02 2.16D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.47D-01 5.52D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.13D-04 1.10D-03. 82 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.73D-08 1.79D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.36D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.43D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.245 18.248 194.198 -2.754 -1.047 102.444 434.276 45.122 409.148 -14.366 -3.039 175.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2413.400S 2017-08-29T01:21:50.000+02:00 -18.81727 -18.74883 -18.72429 -14.01667 -9.99837 -9.99105 -9.94456 -9.93605 -9.93339 -9.93166 -9.93094 -9.92978 -9.92929 -9.92894 -9.92858 -9.92816 -9.92412 -9.91449 -9.91397 -0.99399 -0.93805 -0.91540 -0.83333 -0.80827 -0.78823 -0.72873 -0.69996 -0.69806 -0.67341 -0.66830 -0.59431 -0.58906 -0.57137 -0.56185 -0.54782 -0.52361 -0.50992 -0.48371 -0.47371 -0.44951 -0.44053 -0.43398 -0.42521 -0.41927 -0.41164 -0.39670 -0.39629 -0.39123 -0.37955 -0.36377 -0.35802 -0.34890 -0.34693 -0.34025 -0.33657 -0.33012 -0.32668 -0.31966 -0.30904 -0.30322 -0.26836 -0.26110 -0.25118 -0.23045 -0.22244 -0.21428 -0.20456 -0.19721 -0.08018 -0.06729 -0.06530 -0.03276 0.01175 0.03425 0.05213 0.07070 0.08086 0.09135 0.10530 0.10801 0.11022 0.11527 0.12175 0.12437 0.12651 0.13156 0.13974 0.14614 0.14669 0.16065 0.16104 0.17865 0.18696 0.18796 0.19457 0.19682 0.20481 0.21279 0.21691 0.23397 0.23912 0.24150 0.25110 0.26021 0.26963 0.27357 0.27758 0.28758 0.29763 0.30418 0.31293 0.31645 0.32189 0.33121 0.33800 0.34063 0.34816 0.35060 0.35331 0.36090 0.36250 0.36783 0.37312 0.38028 0.38465 0.38802 0.38917 0.39635 0.39995 0.41296 0.41548 0.42564 0.43157 0.43912 0.45403 0.45850 0.47701 0.48545 0.49238 0.50705 0.51781 0.53659 0.53969 0.55061 0.56436 0.58409 0.59266 0.59801 0.60792 0.61290 0.61750 0.62793 0.63650 0.65141 0.66527 0.70744 0.71750 0.72056 0.74401 0.76835 0.77526 0.79275 0.81666 0.82453 0.85378 0.86241 0.87575 0.89131 0.89564 0.90759 0.91397 0.93210 0.94835 0.95656 0.97456 1.00024 1.00320 1.01708 1.04664 1.07089 1.08930 1.10504 1.11427 1.12123 1.13531 1.13616 1.15799 1.16646 1.18592 1.20312 1.22853 1.25770 1.28102 1.32334 1.33097 1.43598 1.46946 1.47874 1.63414 1.70811 1.74426 22.24966 22.41282 22.48813 22.51996 22.52892 22.53808 22.59722 22.60566 22.60956 22.63896 22.65180 22.68840 22.69744 22.75177 22.77743 31.51596 41.48403 41.50260 41.57994 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 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.492861 -0.292222 -0.449643 -0.416781 0.240015 0.123470 0.055011 0.241806 -0.380842 -0.341428 0.131631 -0.248114 -0.370681 -0.452720 -0.392272 -0.313546 -0.218332 -0.220101 -0.236026 0.251268 0.286983 0.234346 0.221518 0.234485 0.375960 0.287990 0.254237 0.218439 0.232512 0.235419 0.233331 0.237358 0.392436 0.337355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.100425 -0.292222 -0.112288 -0.040821 0.240015 0.123470 0.055011 0.241806 -0.129574 -0.054445 0.131631 -0.013768 0.085322 -0.164730 -0.138035 0.137405 0.017088 0.013229 0.001331 0.00000 -2.52760696e+00 -4.41088094e-01 4.15596078e-01 2.56244770e+02 1.82483396e+01 1.94197883e+02 -2.75448297e+00 -1.04745048e+00 1.02444229e+02 -7.6815 -6.0429 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