Gaussian 09 GINC-KIMIK2022 CBGUSER 000266840 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:13,11,16,17,14,15,10,9,6,5,4,3,8,12,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s3;s7;s3;s5s9;s4;s2s8;s5;s8;s12;s14;s15s16;s6;s9;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6038.inp" -scrdir="/scratch/" chk=000266840.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266840 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 7 12 31 32 6 7 9 5 6 11 10 13 18 8 12 14 10 19 20 21 22 23 15 24 25 26 16 27 17 28 17 29 30 1.2141 1.4018 1.0101 1.0078 1.4014 1.4998 1.3998 1.4152 1.3995 1.4947 1.4023 1.4938 1.0917 1.4873 1.4151 1.4075 1.3961 1.0925 1.0893 1.098 1.099 1.1001 1.4211 1.1004 1.0994 1.0981 1.3902 1.0941 1.387 1.0861 1.4047 1.0862 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 31 6 6 7 5 5 6 4 4 10 3 3 4 1 1 3 7 7 12 3 3 10 5 5 9 4 4 4 21 21 22 2 2 8 5 5 5 24 24 25 8 8 16 12 12 17 14 14 17 15 15 16 2 2 2 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 32 32 7 9 9 6 11 11 10 13 13 4 18 18 3 8 8 12 14 14 10 19 19 9 20 20 21 22 23 22 23 23 8 15 15 24 25 26 25 26 26 16 27 27 17 28 28 17 29 29 16 30 30 119.0247 117.9507 113.5571 120.9649 119.9152 119.0755 119.4427 120.8687 119.6881 119.4916 120.7876 119.7201 120.597 119.4523 119.9477 120.6106 121.7681 117.5902 124.1523 116.8862 118.9281 119.8407 119.6355 120.5208 120.7011 119.8645 119.4307 112.6834 111.5112 111.1249 107.0987 106.8202 107.3024 121.8787 118.4063 119.5524 111.1467 111.463 112.7746 107.1888 106.9044 107.0567 121.2501 118.5699 120.1797 119.955 119.8825 120.149 119.4928 120.4304 120.0746 120.7293 119.7753 119.4949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 13 13 4 4 4 10 10 10 1 1 3 3 7 7 14 14 7 7 12 12 3 3 19 19 2 2 8 8 8 8 27 27 12 12 28 28 14 14 29 29 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 5 6 6 6 6 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 15 8 15 4 18 4 18 1 8 1 8 10 19 10 19 10 13 10 13 3 18 3 18 21 22 23 21 22 23 9 20 9 20 24 25 26 24 25 26 12 14 12 14 2 15 2 15 16 27 16 27 5 20 5 20 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 20.3523 -164.3053 164.6285 -20.0291 -178.2835 1.084 -0.7299 178.6376 142.8886 -35.1207 -34.6851 147.3056 1.2951 -178.0814 178.8948 -0.4816 0.4515 -179.8496 -179.2901 0.4087 -0.1452 -179.5096 179.5996 0.2352 -179.2215 -58.7398 60.9296 1.0375 121.5192 -118.8114 0.1163 179.4065 -179.5858 -0.2956 -60.7842 58.7239 179.1808 118.914 -121.578 -1.121 133.8553 -44.0161 -48.1599 133.9687 -6.1576 178.552 171.6732 -3.6172 -178.7696 1.0255 3.243 -176.9619 -0.9922 179.7145 178.3786 -0.9146 -173.3685 5.2953 2.0852 -179.2511 -1.2588 179.2747 178.9494 -0.5172 -0.0777 179.6881 -178.7378 1.028 -0.3534 179.8802 179.1151 -0.6514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8019 LenP2D= 26657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.28D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.00829 0.00843 0.00947 0.01495 0.01514 0.01568 0.01660 0.01672 0.01782 0.01938 0.01970 0.01991 0.02043 0.02074 0.02080 0.02098 0.02100 0.02115 0.02122 0.02128 0.02173 0.02199 0.03167 0.04492 0.07165 0.07169 0.07198 0.07222 0.15193 0.15838 0.15974 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16030 0.16048 0.16153 0.21524 0.22010 0.22408 0.22594 0.23659 0.24423 0.24633 0.24935 0.24999 0.25040 0.25213 0.25607 0.29845 0.32979 0.33167 0.33262 0.33641 0.33689 0.33756 0.33788 0.33897 0.33934 0.34358 0.34536 0.34618 0.34698 0.34887 0.35226 0.35272 0.37822 0.40299 0.40937 0.41568 0.42777 0.44016 0.44350 0.44948 0.45474 0.45720 0.46013 0.46136 0.46468 0.47068 0.47989 0.49772 0.78703 RFO step: Lambda=-5.42157330D-07. 1 2 3 0.00147885 0.00000307 0.00000000 0.00002880 0.00002864 0.00002864 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 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 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 2.40929 2.63065 1.92055 1.92040 2.68492 2.84591 2.68024 2.70347 2.67236 2.86910 2.68186 2.86606 2.07203 2.83306 2.72254 2.69077 2.66033 2.06905 2.07193 2.08410 2.09234 2.09215 2.70231 2.09234 2.09223 2.08406 2.65341 2.06976 2.65274 2.07399 2.68179 2.06777 2.07151 2.12248 2.09013 2.06628 2.13064 2.07336 2.07596 2.07817 2.10756 2.09745 2.07665 2.10653 2.09996 2.12447 2.07731 2.08113 2.07227 2.09174 2.11820 2.18108 2.02768 2.07166 2.09329 2.07023 2.11958 2.12010 2.07577 2.08727 1.94102 1.94969 1.94646 1.88209 1.88054 1.86021 2.14828 2.06582 2.06785 1.94456 1.94816 1.94310 1.85916 1.88185 1.88323 2.13363 2.04289 2.10666 2.11675 2.07359 2.09276 2.07242 2.10487 2.10589 2.10309 2.08312 2.09694 0.14323 -3.05268 -3.09946 -0.01218 -3.05684 0.05922 -0.00233 3.11373 2.57646 -0.51762 -0.47794 2.71118 0.02174 -3.10620 3.07903 -0.04891 0.01585 -3.13599 -3.12123 0.01011 -0.01650 -3.13251 3.12061 0.00460 -3.12926 -1.02543 1.05428 0.01689 2.12073 -2.08276 0.00343 3.13495 -3.12795 0.00357 -1.05297 1.02310 3.12877 2.07824 -2.12888 -0.02321 2.47579 -0.58472 -0.71385 2.50883 -0.01441 -3.10163 3.04422 -0.04300 3.11398 -0.02832 0.04813 -3.09417 -0.02253 3.12919 3.10501 -0.02645 -3.07597 0.05161 0.01386 3.14144 -0.02195 3.11996 3.12037 -0.02090 0.01258 -3.13807 -3.11484 0.01769 -0.00895 -3.14140 3.13232 -0.00013 -0.00034 0.00003 0.00005 0.00003 0.00003 0.00016 -0.00004 0.00005 0.00000 0.00001 0.00000 0.00002 0.00000 0.00021 -0.00002 0.00005 0.00004 0.00000 0.00002 0.00002 0.00003 0.00001 0.00010 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00006 0.00004 -0.00005 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00006 0.00000 -0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00006 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00052 -0.00010 -0.00006 -0.00002 -0.00005 0.00039 0.00002 0.00005 0.00017 -0.00008 0.00009 -0.00004 -0.00002 0.00015 -0.00004 0.00019 0.00018 0.00005 0.00000 0.00004 0.00003 0.00005 0.00018 0.00005 0.00003 0.00005 -0.00003 0.00004 0.00001 -0.00003 0.00017 0.00004 0.00003 0.00048 0.00037 0.00032 -0.00031 0.00008 0.00023 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00008 0.00035 0.00045 -0.00076 0.00005 0.00002 -0.00008 -0.00002 0.00022 -0.00020 -0.00005 0.00008 -0.00003 0.00015 0.00003 0.00020 -0.00022 -0.00017 -0.00002 0.00022 -0.00034 0.00017 0.00010 0.00022 0.00014 -0.00005 -0.00024 -0.00020 0.00000 0.00007 -0.00007 -0.00016 0.00001 0.00016 0.00002 0.00009 -0.00010 0.00006 0.00014 -0.00020 -0.00297 -0.00218 0.00397 0.00476 -0.00010 0.00073 -0.00005 0.00077 -0.00176 -0.00106 -0.00180 -0.00110 0.00017 0.00021 0.00018 0.00023 0.00006 0.00012 -0.00019 -0.00013 -0.00006 -0.00088 0.00019 -0.00063 -0.00019 -0.00034 -0.00021 -0.00045 -0.00060 -0.00046 0.00005 -0.00011 -0.00001 -0.00017 -0.00057 -0.00041 -0.00043 -0.00051 -0.00035 -0.00037 0.00050 0.00062 -0.00021 -0.00009 0.00083 0.00005 0.00071 -0.00006 -0.00007 -0.00013 0.00004 -0.00003 -0.00017 -0.00001 -0.00021 -0.00005 -0.00072 -0.00030 0.00004 0.00046 0.00001 0.00005 0.00008 0.00012 0.00001 -0.00020 -0.00041 -0.00062 -0.00004 0.00017 -0.00008 0.00013 -0.00018 0.00000 0.00009 0.00002 0.00007 0.00033 -0.00014 0.00008 -0.00012 0.00004 -0.00006 0.00005 0.00002 0.00053 -0.00009 0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00010 -0.00001 0.00019 0.00005 0.00001 0.00006 0.00002 -0.00003 -0.00007 0.00009 -0.00001 0.00001 0.00002 0.00009 -0.00023 0.00036 0.00006 0.00011 -0.00022 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00006 -0.00005 0.00009 -0.00005 -0.00018 0.00011 0.00007 0.00010 -0.00023 0.00011 -0.00006 0.00020 -0.00014 0.00000 -0.00006 0.00006 -0.00018 -0.00002 -0.00012 0.00021 0.00022 -0.00009 0.00008 0.00022 -0.00034 -0.00004 -0.00011 -0.00022 -0.00003 0.00020 0.00022 0.00016 -0.00015 -0.00001 0.00035 -0.00029 -0.00006 -0.00013 0.00015 -0.00002 -0.00011 0.00010 0.00001 -0.00033 -0.00138 0.00228 0.00124 0.00076 0.00007 -0.00003 -0.00072 -0.00023 -0.00030 0.00054 0.00048 0.00012 0.00006 -0.00063 -0.00069 -0.00002 -0.00021 0.00055 0.00036 -0.00002 0.00067 -0.00059 0.00010 -0.00116 -0.00103 -0.00124 -0.00058 -0.00045 -0.00066 0.00012 0.00033 0.00031 0.00053 -0.00094 -0.00108 -0.00103 -0.00114 -0.00128 -0.00122 0.00035 0.00067 0.00041 0.00072 0.00026 0.00129 -0.00008 0.00095 -0.00090 -0.00058 -0.00061 -0.00029 -0.00017 -0.00039 -0.00010 -0.00032 0.00057 0.00042 -0.00041 -0.00057 -0.00029 0.00003 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-0.00021 -0.00040 -0.00053 -0.00135 -0.00137 -0.00144 -0.00103 -0.00105 -0.00113 0.00017 0.00022 0.00031 0.00036 -0.00151 -0.00150 -0.00145 -0.00165 -0.00163 -0.00159 0.00085 0.00128 0.00019 0.00063 0.00109 0.00134 0.00063 0.00089 -0.00097 -0.00072 -0.00057 -0.00032 -0.00034 -0.00039 -0.00031 -0.00037 -0.00015 0.00012 -0.00038 -0.00011 -0.00028 0.00008 -0.00054 -0.00018 -0.00049 0.00027 -0.00075 0.00001 0.00082 0.00005 0.00045 -0.00031 2.40860 2.63055 1.92058 1.92040 2.68494 2.84663 2.68012 2.70360 2.67240 2.86906 2.68189 2.86607 2.07202 2.83373 2.72241 2.69097 2.66048 2.06909 2.07198 2.08419 2.09247 2.09218 2.70269 2.09245 2.09227 2.08418 2.65340 2.06977 2.65268 2.07405 2.68195 2.06782 2.07157 2.12285 2.09006 2.06675 2.13039 2.07355 2.07597 2.07813 2.10755 2.09749 2.07671 2.10652 2.09991 2.12438 2.07738 2.08115 2.07242 2.09228 2.11749 2.18123 2.02748 2.07169 2.09321 2.07065 2.11924 2.12005 2.07579 2.08730 1.94098 1.94971 1.94654 1.88208 1.88058 1.86010 2.14857 2.06570 2.06767 1.94462 1.94827 1.94302 1.85908 1.88181 1.88324 2.13379 2.04282 2.10658 2.11693 2.07331 2.09286 2.07231 2.10511 2.10577 2.10304 2.08336 2.09675 0.13992 -3.05624 -3.09320 -0.00617 -3.05618 0.06001 -0.00241 3.11378 2.57446 -0.51897 -0.47919 2.71056 0.02203 -3.10593 3.07858 -0.04938 0.01589 -3.13609 -3.12087 0.01033 -0.01659 -3.13272 3.12021 0.00407 -3.13061 -1.02679 1.05283 0.01586 2.11968 -2.08388 0.00360 3.13517 -3.12765 0.00393 -1.05448 1.02160 3.12732 2.07659 -2.13051 -0.02480 2.47664 -0.58344 -0.71365 2.50946 -0.01332 -3.10029 3.04486 -0.04211 3.11301 -0.02903 0.04756 -3.09449 -0.02287 3.12880 3.10470 -0.02681 -3.07611 0.05173 0.01348 3.14133 -0.02224 3.12004 3.11983 -0.02108 0.01210 -3.13780 -3.11559 0.01769 -0.00813 -3.14136 3.13278 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000041 0.008342 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.838591e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 7 12 31 32 6 7 9 5 6 11 10 13 18 8 12 14 10 19 20 21 22 23 15 24 25 26 16 27 17 28 17 29 30 1.2749 1.3921 1.0163 1.0162 1.4208 1.506 1.4183 1.4306 1.4142 1.5183 1.4192 1.5167 1.0965 1.4992 1.4407 1.4239 1.4078 1.0949 1.0964 1.1029 1.1072 1.1071 1.43 1.1072 1.1072 1.1028 1.4041 1.0953 1.4038 1.0975 1.4191 1.0942 1.0962 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-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 = 0.0001|-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 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 12 12 31 6 6 7 5 5 6 4 4 10 3 3 4 1 1 3 7 7 12 3 3 10 5 5 9 4 4 4 21 21 22 2 2 8 5 5 5 24 24 25 8 8 16 12 12 17 14 14 17 15 15 16 2 2 2 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 32 32 7 9 9 6 11 11 10 13 13 4 18 18 3 8 8 12 14 14 10 19 19 9 20 20 21 22 23 22 23 23 8 15 15 24 25 26 25 26 26 16 27 27 17 28 28 17 29 29 16 30 30 121.6092 119.7555 118.3892 122.0769 118.795 118.9438 119.0701 120.7543 120.1751 118.9835 120.6953 120.3186 121.7233 119.0208 119.2399 118.7326 119.8478 121.3638 124.9668 116.1778 118.6975 119.9366 118.6157 121.443 121.4728 118.9328 119.5919 111.2122 111.7091 111.5237 107.8356 107.7468 106.5822 123.0871 118.3628 118.4792 111.415 111.6211 111.3313 106.5221 107.8219 107.9009 122.2481 117.049 120.7029 121.2806 118.808 119.9065 118.741 120.6003 120.6587 120.498 119.3542 120.1458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 13 13 4 4 4 10 10 10 1 1 3 3 7 7 14 14 7 7 12 12 3 3 19 19 2 2 8 8 8 8 27 27 12 12 28 28 14 14 29 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 5 6 6 6 6 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 15 8 15 4 18 4 18 1 8 1 8 10 19 10 19 10 13 10 13 3 18 3 18 21 22 23 21 22 23 9 20 9 20 24 25 26 24 25 26 12 14 12 14 2 15 2 15 16 27 16 27 5 20 5 20 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 8.2063 -174.9054 -177.5861 -0.6978 -175.1443 3.3928 -0.1334 178.4037 147.62 -29.6572 -27.3837 155.3391 1.2456 -177.972 176.4152 -2.8025 0.9083 -179.6791 -178.8333 0.5793 -0.9454 -179.4794 178.7977 0.2637 -179.2934 -58.7526 60.4056 0.9679 121.5087 -119.3331 0.1963 179.6194 -179.2185 0.2045 -60.3306 58.6194 179.2654 119.0742 -121.9759 -1.3299 141.8523 -33.5019 -40.9004 143.7453 -0.8256 -177.7104 174.4211 -2.4637 178.418 -1.6226 2.7576 -177.2829 -1.2911 179.2896 177.9039 -1.5154 -176.2399 2.9572 0.7942 179.9913 -1.2579 178.7605 178.7841 -1.1975 0.721 -179.7984 -178.4674 1.0133 -0.5127 -179.9892 179.4689 -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 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 0 210.1665999999999 AuxInfo=1/0/N:13,11,16,17,14,15,10,9,6,5,4,3,8,12,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s3;s7;s3;s5s9;s4;s2s8;s5;s8;s12;s14;s15s16;s6;s9;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.992846 0.000000 2.361709 3.083580 0.000000 4.734991 4.224406 2.432948 0.000000 5.019713 4.805465 2.808624 1.415218 0.000000 3.549440 3.326148 1.401400 1.399538 2.430789 0.000000 1.214084 2.993513 1.499771 3.811539 4.307976 2.525078 0.000000 2.363749 2.462333 2.554889 4.382807 5.186937 3.009366 1.487276 0.000000 2.883807 3.849043 1.399812 2.811927 2.431943 2.424884 2.499847 3.765474 0.000000 4.249988 4.634099 2.419348 2.433755 1.402274 2.793516 3.785442 4.925123 1.396056 0.000000 6.019248 5.088800 3.796643 1.494736 2.531356 2.503024 5.026726 5.310639 4.306518 3.810340 0.000000 3.555781 1.401843 3.149616 4.520982 5.356560 3.330476 2.564696 1.415120 4.262840 5.236550 5.292690 0.000000 6.482524 6.063401 4.302304 2.529500 1.493778 3.805825 5.801508 6.649005 3.793779 2.504932 2.946742 6.719859 0.000000 2.900302 3.725758 3.688252 5.404632 6.319750 4.013277 2.467076 1.407528 4.922513 6.105758 6.172995 2.431180 7.774455 0.000000 4.749074 2.424898 4.499244 5.589205 6.568128 4.456771 3.846235 2.450686 5.667861 6.588116 6.091977 1.421104 7.863868 2.797962 0.000000 4.260074 4.211078 4.874479 6.313836 7.358772 4.976503 3.764547 2.438030 6.158662 7.278258 6.864326 2.814520 8.766559 1.390196 2.426593 0.000000 5.017230 3.693242 5.195110 6.383573 7.456792 5.151988 4.297045 2.812147 6.462635 7.476359 6.817881 2.431433 8.796193 2.414278 1.387040 1.404729 0.000000 3.823253 3.356651 2.158776 2.162418 3.422853 1.091721 2.730606 2.705521 3.410588 3.885156 2.707900 2.992517 4.688884 3.465112 3.862609 4.234286 4.393151 0.000000 2.650313 4.243177 2.159980 3.904204 3.423480 3.412754 2.693215 4.057248 1.092520 2.166043 5.398639 4.647197 4.669837 5.145554 6.064933 6.431679 6.813028 4.308165 0.000000 4.936608 5.456768 3.403489 3.422557 2.161976 3.882778 4.650553 5.864154 2.151739 1.089287 4.690206 6.165621 2.708308 7.051583 7.537521 8.256258 8.459156 4.974381 2.486194 0.000000 6.055243 4.987654 4.018935 2.169271 3.457635 2.619271 5.001381 5.008551 4.829755 4.602776 1.098017 4.956432 4.036516 5.699946 5.551117 6.222497 6.144970 2.356416 5.899591 5.570493 0.000000 6.766050 5.257295 4.455665 2.155594 2.848918 3.245894 5.724166 5.932216 4.829024 4.173626 1.098951 5.677348 2.899882 6.897053 6.409061 7.505072 7.274621 3.488895 5.906747 4.937887 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6.137046 4.840396 3.860963 1.518264 2.563820 2.542315 5.100323 5.456548 4.365844 3.855058 0.000000 3.664457 1.392081 3.227437 4.605461 5.532976 3.343532 2.607466 1.440704 4.453757 5.446442 5.339711 0.000000 6.542546 6.175977 4.373278 2.561656 1.516652 3.849112 5.876472 6.822099 3.850260 2.547036 2.981229 6.931962 0.000000 2.850815 3.760288 3.796265 5.666002 6.529932 4.257064 2.481636 1.423893 4.988915 6.223764 6.508658 2.464389 8.019614 0.000000 4.811362 2.423666 4.615997 5.791300 6.838907 4.575550 3.881539 2.466844 5.877635 6.851250 6.288368 1.430003 8.188340 2.806847 0.000000 4.227861 4.255593 5.024789 6.655865 7.654708 5.274451 3.801182 2.476420 6.282969 7.470887 7.297866 2.866539 9.112056 1.404124 2.450837 0.000000 5.036907 3.718368 5.347190 6.696115 7.776378 5.393282 4.341172 2.846699 6.647801 7.730684 7.185620 2.469834 9.174142 2.429376 1.403770 1.419142 0.000000 3.947379 2.927658 2.175418 2.171838 3.444802 1.096469 2.771492 2.783448 3.434345 3.901843 2.736122 2.874794 4.730353 3.780970 3.884882 4.595478 4.624270 0.000000 2.571417 4.608617 2.167468 3.942269 3.463410 3.430399 2.695800 4.124036 1.094896 2.188327 5.459949 4.856411 4.734077 5.121025 6.259990 6.458140 6.935815 4.329799 0.000000 4.915588 5.784296 3.438437 3.445730 2.172958 3.901887 4.687677 5.992601 2.169893 1.096420 4.733477 6.416789 2.737648 7.147890 7.835213 8.429521 8.720520 4.998258 2.520568 0.000000 6.168949 4.578553 4.055099 2.175574 3.480353 2.635366 5.050040 5.115642 4.866849 4.630745 1.102860 4.903737 4.072807 6.048652 5.661114 6.671741 6.483665 2.362708 5.936543 5.601199 0.000000 6.891085 5.073144 4.530167 2.185104 2.886151 3.290845 5.816765 6.128324 4.898693 4.227412 1.107219 5.801842 2.933561 7.277082 6.709411 8.008861 7.740383 3.523968 5.981018 4.987869 1.786128 0.000000 6.679140 5.874379 4.508232 2.182710 2.894120 3.276208 5.758606 6.224982 4.875741 4.220853 1.107116 6.269639 2.961437 7.169809 7.214323 7.998821 8.005472 3.499700 5.945484 4.984397 1.785034 1.775194 0.000000 7.002200 6.850673 4.890426 2.889535 2.180009 4.218914 6.356972 7.277633 4.496680 3.278128 2.950234 7.472362 1.107221 8.368192 8.677801 9.444968 9.571763 4.983847 5.398008 3.500051 4.018287 3.054672 2.519515 0.000000 7.188357 6.153928 4.896111 2.881410 2.182538 4.211919 6.390482 7.169896 4.518365 3.297064 2.937660 7.057540 1.107158 8.432950 8.232666 9.422951 9.319417 4.976571 5.435320 3.527294 3.997871 2.479527 3.076260 1.774535 0.000000 6.854215 6.819155 4.875500 3.479716 2.175627 4.627484 6.346406 7.431238 4.048175 2.641776 4.073330 7.610480 1.102838 8.636978 8.928107 9.801007 9.918875 5.599929 4.741092 2.366626 5.156817 3.996531 4.026693 1.785956 1.786802 0.000000 2.522824 4.635707 3.976751 5.972274 6.712457 4.602173 2.609907 2.155343 5.012046 6.285036 6.903325 3.441378 8.200020 1.095269 3.901644 2.177529 3.431949 4.267743 5.012041 7.139228 6.528418 7.759472 7.441217 8.486075 8.741035 8.747554 0.000000 5.769938 2.633971 5.323685 6.207200 7.266500 5.140516 4.779865 3.459006 6.530613 7.383253 6.551734 2.182199 8.519132 3.904208 1.097510 3.444049 2.170575 4.450033 6.967294 8.352999 5.895787 6.811720 7.537808 9.048053 8.422407 9.281786 4.998867 0.000000 4.886972 5.349492 5.935679 7.579555 8.579158 6.205208 4.657093 3.465322 7.161440 8.373306 8.188503 3.960750 10.035437 2.175565 3.443767 1.094217 2.189736 5.510378 7.275358 9.315184 7.528368 8.951315 8.817414 10.309146 10.392643 10.721011 2.520436 4.349403 0.000000 6.105422 4.585785 6.422437 7.647256 8.777051 6.389119 5.437171 3.942822 7.730786 8.788521 8.014233 3.455973 10.140979 3.426879 2.163537 2.185893 1.096198 5.557194 8.025172 9.786023 7.233770 8.524974 8.832479 10.520432 10.230371 10.917841 4.346974 2.488398 2.527630 0.000000 3.879822 1.016311 2.429762 3.395230 3.995199 2.542211 2.769291 2.736593 3.225415 3.903395 4.337135 2.110408 5.289632 4.140512 3.359089 4.894160 4.567727 2.715478 3.789893 4.790059 4.299771 4.554903 5.348573 6.028693 5.317933 5.867542 4.848282 3.646355 5.977081 5.502618 0.000000 5.190376 1.016232 4.053631 4.680430 5.483953 3.884869 4.075865 3.400225 4.968470 5.588611 5.208763 2.091608 6.636998 4.552984 2.603109 4.813653 4.001700 3.627984 5.493493 6.466575 4.893426 5.259495 6.291940 7.338672 6.451565 7.301719 5.504421 2.369314 5.889371 4.688029 1.745775 0.000000 0.9708140 0.2710133 0.2369728 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7970 LenP2D= 26361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.307022720466 -709.421403679159 -0.114380958692 -709.526390444294 -0.104986765136 -708.709911901012 0.816478543283 -709.545827748902 -0.835915847890 -709.628271809122 -0.082444060220 -709.631610798121 -0.003338988999 -709.631940966573 -0.000330168452 -709.631992313414 -0.000051346841 -709.631994360399 -0.000002046984 -709.632101006928 -0.000106646529 -709.632101137695 -0.000000130767 -709.632101233841 -0.000000096146 -709.632101363906 -0.000000130065 -709.632101379928 -0.000000016022 -709.632101380505 -0.000000000577 -709.632101380493 0.000000000012 -709.632101380505 -0.000000000012 -709.632101381 18 7.068406581125e+02 -3.897952433595e+03 1.358038884456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03790068e+00 1.49525047e+00 -1.26777794e+00 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 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 0.006840751 -0.065334725 0.046677314 -0.000426017 0.004099053 0.005723686 0.009499992 -0.004636439 0.001854993 0.002612999 0.003884696 0.001211678 -0.004072676 -0.001585944 -0.001783565 0.003130843 0.004033527 -0.000889816 -0.008605152 0.054472449 -0.041202667 0.001734208 -0.000418551 0.005499738 -0.002140836 -0.012236076 0.000765842 -0.001171233 -0.006189465 0.000324759 -0.002110646 0.009557418 0.000630052 -0.004256544 0.000636142 -0.016644573 -0.009605979 0.003062368 -0.002376113 -0.001033589 -0.004251142 0.008859867 -0.005583264 -0.003516049 -0.002749992 0.008958506 0.001987996 0.006652610 0.010185502 0.007448604 0.001403556 0.002075960 0.001947120 -0.000090918 0.001843673 -0.001551435 0.000555786 -0.003913605 -0.002116166 -0.001443889 0.003818677 -0.000055176 0.000901600 -0.003093703 0.002122077 -0.004179030 -0.004515988 0.002284958 0.001546980 -0.002207449 0.004002653 0.002116607 -0.000722532 0.004173028 -0.003364633 -0.000243705 -0.003916429 -0.000149405 -0.001367278 -0.000572360 0.000626018 0.000461449 0.001356415 -0.007090398 0.003673324 0.001243304 0.004346399 0.002742182 0.002101975 -0.001211032 -0.007433577 -0.006324150 0.003584334 0.004925702 0.004290323 -0.010105787 0.065334725 0.011713785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.643516452763 -709.643532296768 -0.000015844005 -709.643520406113 0.000011890655 -709.643537035525 -0.000016629411 -709.643537420282 -0.000000384757 -709.643537443028 -0.000000022746 -709.643537445703 -0.000000002675 -709.643537445843 -0.000000000140 -709.643537445852 -0.000000000009 -709.643537445829 0.000000000023 -709.643537446 10 7.059648229419e+02 -3.864570574203e+03 1.341959172273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740433 -14.010888 -9.979115 -9.960314 -9.925705 -9.922785 -9.916581 -9.912308 -9.909782 -9.909359 -9.908295 -9.908245 -9.902769 -9.901487 -9.901318 -9.900310 -9.893857 -0.933508 -0.847020 -0.790588 -0.760898 -0.719850 -0.701251 -0.684529 -0.661456 -0.643089 -0.621690 -0.578813 -0.551248 -0.549368 -0.533487 -0.498255 -0.474796 -0.473310 -0.443916 -0.432830 -0.417919 -0.402021 -0.395046 -0.391657 -0.383659 -0.374596 -0.368580 -0.362586 -0.360042 -0.349739 -0.349231 -0.343711 -0.335837 -0.316651 -0.308082 -0.305634 -0.299748 -0.296657 -0.273865 -0.230307 -0.224846 -0.221821 -0.191377 -0.177324 -0.091876 -0.041655 -0.040314 -0.021034 0.009670 0.063470 0.074652 0.090580 0.091481 0.099472 0.109302 0.113935 0.123423 0.126576 0.136397 0.137370 0.140668 0.142992 0.144973 0.161382 0.163917 0.167995 0.182688 0.186594 0.196104 0.204547 0.207046 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|19 H 1S|2S|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 1.13255 0.85915 0.97498 0.87853 1.34587 1.01920 0.99391 0.44627 0.26677 0.30947 1.15903 0.83137 0.81123 0.76649 1.01735 1.16549 0.97378 0.26783 0.47426 0.21522 1.17435 0.81387 0.74946 0.45993 0.89858 0.91670 0.79444 -0.06543 -0.25728 0.24109 1.17440 0.81391 0.75351 0.41253 0.91026 0.89553 0.77179 -0.13867 -0.12473 0.19721 1.17443 0.81391 0.75685 0.42878 0.89200 0.91752 0.75592 -0.10867 -0.13550 0.18831 1.17438 0.81384 0.75031 0.57788 0.92674 0.92499 0.76111 0.16968 0.20631 0.24547 1.17458 0.81370 0.78283 0.41152 0.92912 0.80526 0.74376 0.07147 0.11608 0.15753 1.17427 0.81390 0.74258 0.45470 0.89232 0.84893 0.88865 -0.01298 0.14772 -0.12057 1.17440 0.81399 0.75371 0.56622 0.90642 0.95112 0.74854 0.06813 0.19580 0.20932 1.17439 0.81402 0.75103 0.55360 0.92304 0.91820 0.77301 0.17395 0.08244 0.25033 1.17419 0.81430 0.72242 0.73634 0.93624 0.87530 0.92055 0.24918 0.16507 0.22349 1.17444 0.81388 0.76466 0.37645 0.87315 0.81050 0.86611 -0.02950 0.10865 -0.06724 1.17419 0.81430 0.72269 0.73485 0.87922 0.93518 0.91857 0.16254 0.24312 0.22189 1.17442 0.81399 0.75654 0.55422 0.88510 0.79228 0.92174 0.04932 0.18962 0.20031 1.17431 0.81412 0.74400 0.54007 0.88269 0.83590 0.91564 0.09533 0.23582 0.18100 1.17435 0.81419 0.74742 0.53293 0.90185 0.82028 0.90183 0.12197 0.18459 0.08255 1.17444 0.81411 0.75844 0.52974 0.90397 0.79349 0.89662 0.13792 0.20015 -0.00092 0.51476 0.21323 0.51100 0.21564 0.51634 0.24895 0.51163 0.25248 0.50813 0.26859 0.50756 0.26236 0.50692 0.26211 0.50751 0.26665 0.51146 0.25581 0.51239 0.22475 0.51514 0.27220 0.51567 0.25468 0.51627 0.25971 0.48939 0.16963 0.49605 0.20043 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 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 -0.226688 -0.682053 0.274285 0.334252 0.316459 -0.550709 -0.005849 0.170483 -0.387663 -0.414012 -0.817087 0.308906 -0.806534 -0.337535 -0.418888 -0.281965 -0.207961 0.272009 0.273366 0.234714 0.235892 0.223274 0.230077 0.230975 0.225843 0.232725 0.262859 0.212665 0.229645 0.224023 0.340979 0.303512 0.00000 -9.24749979e-01 1.42020771e+00 -1.47528393e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3505 3.6098 -3.7498 5.7111 -85.1881 -103.2215 -97.0585 4.4548 0.2103 1.6686 9.9680 -8.0655 -1.9025 4.4548 0.2103 1.6686 -8.6118 -11.9122 -44.8346 -19.2330 16.7859 -9.5507 24.1465 9.1793 -22.8416 -4.2245 -4441.9578 -1002.1975 -579.2396 129.6289 -105.9373 43.6333 175.4266 -177.1587 132.6568 -935.1971 -876.6051 -299.7128 27.3589 -80.9567 13.7106 0 -709.6435374 5.361E-9 8.649E-5 7.4109451,-5.9964923,-1.4144528,3.312023,0.1563439,1.2405348 C01 [X(C15H15N1O1)] -0.92475 1.4202077 -1.4752839 @ -0.000064879 0.000289890 -0.000170088 -0.000047697 0.000080752 0.000005498 -0.000199671 0.000044151 -0.000084072 0.000048827 0.000032859 -0.000024718 -0.000012086 -0.000043071 0.000008431 0.000010805 0.000026643 0.000007940 0.000081059 -0.000540937 0.000296120 0.000129358 0.000162543 -0.000136502 0.000119646 0.000010763 0.000039044 -0.000037091 0.000009370 0.000017515 0.000005799 0.000005521 0.000032716 -0.000133318 -0.000019337 0.000004359 -0.000007589 0.000005597 -0.000010313 0.000009085 0.000007285 0.000010537 0.000105330 0.000000747 0.000096399 -0.000004272 -0.000011032 0.000069878 0.000019125 -0.000017137 -0.000088047 -0.000002557 0.000007819 0.000000802 -0.000033864 -0.000009331 -0.000004043 -0.000012054 -0.000007297 -0.000015671 0.000024045 0.000000201 0.000009386 -0.000015127 0.000007384 -0.000029016 -0.000018349 -0.000002008 -0.000009948 -0.000010106 0.000015404 0.000014923 0.000003655 0.000023037 -0.000000795 -0.000001262 -0.000027935 -0.000006184 -0.000001898 0.000000684 0.000000072 -0.000013553 0.000003168 -0.000027227 0.000016855 0.000009402 -0.000000379 0.000011082 0.000009737 0.000017999 -0.000028868 -0.000048859 0.000006026 0.000059569 -0.000026015 -0.000030645 210.1665999999999 AuxInfo=1/0/N:13,11,16,17,14,15,10,9,6,5,4,3,8,12,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s3;s7;s3;s5s9;s4;s2s8;s5;s8;s12;s14;s15s16;s6;s9;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266840 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:13,11,16,17,14,15,10,9,6,5,4,3,8,12,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s3;s7;s3;s5s9;s4;s2s8;s5;s8;s12;s14;s15s16;s6;s9;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6652.inp" -scrdir="/scratch/" chk=000266840-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 000266840 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 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 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 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 (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| 0.000522 0.000094 0.026437 0.008087 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.333983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.0030424807 200 468 200 60 60 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 32 32 32 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 0 210.1665999999999 AuxInfo=1/0/N:13,11,16,17,14,15,10,9,6,5,4,3,8,12,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s3;s7;s3;s5s9;s4;s2s8;s5;s8;s12;s14;s15s16;s6;s9;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190319 0.000000 2.395726 3.112440 0.000000 4.815073 4.098190 2.476182 0.000000 5.064525 4.888061 2.856721 1.430616 0.000000 3.637164 3.114342 1.420800 1.414153 2.452033 0.000000 1.274943 3.060530 1.505989 3.862692 4.360408 2.561111 0.000000 2.403257 2.490635 2.620263 4.512380 5.330960 3.107416 1.499193 0.000000 2.862820 4.104431 1.418321 2.847844 2.466191 2.443689 2.519336 3.860555 0.000000 4.242334 4.868696 2.446702 2.455264 1.419178 2.805472 3.815109 5.044419 1.407784 0.000000 6.137045 4.840395 3.860963 1.518263 2.563820 2.542314 5.100323 5.456548 4.365843 3.855058 0.000000 3.664457 1.392081 3.227437 4.605461 5.532976 3.343531 2.607466 1.440704 4.453757 5.446442 5.339711 0.000000 6.542546 6.175976 4.373278 2.561657 1.516652 3.849113 5.876472 6.822099 3.850260 2.547036 2.981229 6.931962 0.000000 2.850814 3.760288 3.796265 5.666002 6.529932 4.257064 2.481636 1.423893 4.988914 6.223763 6.508657 2.464389 8.019613 0.000000 4.811361 2.423666 4.615998 5.791300 6.838907 4.575549 3.881539 2.466843 5.877635 6.851249 6.288367 1.430003 8.188339 2.806847 0.000000 4.227861 4.255593 5.024790 6.655865 7.654708 5.274451 3.801182 2.476420 6.282969 7.470887 7.297866 2.866539 9.112056 1.404125 2.450837 0.000000 5.036907 3.718368 5.347190 6.696115 7.776378 5.393281 4.341172 2.846699 6.647801 7.730685 7.185620 2.469834 9.174142 2.429376 1.403770 1.419142 0.000000 3.947380 2.927657 2.175418 2.171839 3.444802 1.096469 2.771493 2.783448 3.434345 3.901844 2.736122 2.874794 4.730354 3.780970 3.884882 4.595478 4.624270 0.000000 2.571418 4.608617 2.167468 3.942269 3.463410 3.430400 2.695800 4.124036 1.094897 2.188327 5.459948 4.856411 4.734077 5.121024 6.259990 6.458140 6.935816 4.329800 0.000000 4.915588 5.784296 3.438436 3.445730 2.172958 3.901887 4.687677 5.992601 2.169893 1.096419 4.733477 6.416789 2.737647 7.147890 7.835213 8.429521 8.720520 4.998258 2.520568 0.000000 6.168949 4.578552 4.055098 2.175573 3.480353 2.635366 5.050040 5.115641 4.866848 4.630745 1.102860 4.903736 4.072808 6.048650 5.661113 6.671741 6.483664 2.362707 5.936542 5.601199 0.000000 6.891086 5.073144 4.530167 2.185104 2.886151 3.290846 5.816766 6.128325 4.898693 4.227412 1.107220 5.801843 2.933561 7.277082 6.709411 8.008861 7.740384 3.523969 5.981018 4.987868 1.786129 0.000000 6.679140 5.874378 4.508231 2.182710 2.894119 3.276207 5.758606 6.224982 4.875741 4.220853 1.107115 6.269639 2.961438 7.169808 7.214322 7.998820 8.005472 3.499700 5.945483 4.984396 1.785034 1.775194 0.000000 7.002200 6.850674 4.890426 2.889535 2.180010 4.218914 6.356973 7.277634 4.496681 3.278129 2.950234 7.472362 1.107222 8.368192 8.677801 9.444968 9.571764 4.983848 5.398008 3.500051 4.018288 3.054672 2.519515 0.000000 7.188357 6.153927 4.896111 2.881410 2.182538 4.211919 6.390483 7.169897 4.518364 3.297064 2.937660 7.057540 1.107158 8.432949 8.232666 9.422951 9.319417 4.976572 5.435319 3.527293 3.997871 2.479527 3.076260 1.774535 0.000000 6.854215 6.819155 4.875499 3.479716 2.175627 4.627484 6.346406 7.431238 4.048175 2.641776 4.073330 7.610479 1.102838 8.636977 8.928106 9.801007 9.918875 5.599930 4.741091 2.366626 5.156818 3.996531 4.026694 1.785957 1.786802 0.000000 2.522824 4.635708 3.976752 5.972274 6.712457 4.602173 2.609907 2.155343 5.012046 6.285036 6.903325 3.441379 8.200020 1.095269 3.901644 2.177530 3.431949 4.267744 5.012042 7.139228 6.528418 7.759472 7.441217 8.486076 8.741035 8.747554 0.000000 5.769937 2.633971 5.323685 6.207200 7.266500 5.140515 4.779865 3.459006 6.530613 7.383252 6.551733 2.182199 8.519131 3.904208 1.097510 3.444049 2.170575 4.450032 6.967294 8.352998 5.895787 6.811720 7.537807 9.048054 8.422407 9.281786 4.998867 0.000000 4.886971 5.349492 5.935679 7.579555 8.579158 6.205207 4.657093 3.465321 7.161440 8.373305 8.188503 3.960751 10.035437 2.175565 3.443767 1.094217 2.189737 5.510377 7.275358 9.315184 7.528368 8.951315 8.817414 10.309146 10.392642 10.721011 2.520435 4.349404 0.000000 6.105422 4.585786 6.422437 7.647256 8.777051 6.389119 5.437172 3.942822 7.730786 8.788521 8.014233 3.455973 10.140979 3.426880 2.163538 2.185893 1.096198 5.557193 8.025172 9.786023 7.233770 8.524975 8.832478 10.520433 10.230371 10.917841 4.346975 2.488399 2.527631 0.000000 3.879822 1.016311 2.429763 3.395231 3.995199 2.542210 2.769291 2.736593 3.225416 3.903395 4.337135 2.110408 5.289632 4.140512 3.359088 4.894159 4.567727 2.715478 3.789894 4.790059 4.299770 4.554903 5.348573 6.028694 5.317933 5.867542 4.848282 3.646354 5.977080 5.502618 0.000000 5.190376 1.016231 4.053631 4.680430 5.483953 3.884868 4.075865 3.400226 4.968470 5.588610 5.208762 2.091608 6.636998 4.552984 2.603109 4.813653 4.001700 3.627983 5.493493 6.466574 4.893426 5.259495 6.291940 7.338673 6.451564 7.301718 5.504422 2.369313 5.889372 4.688030 1.745774 0.000000 C15H15NO 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 0 210.1665999999999 AuxInfo=1/0/N:13,11,16,17,14,15,10,9,6,5,4,3,8,12,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s3;s7;s3;s5s9;s4;s2s8;s5;s8;s12;s14;s15s16;s6;s9;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9708141 0.2710133 0.2369728 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= 8778 NPrTT= 44953 LenC2= 7970 LenP2D= 26361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.329821495220 -709.433160417784 -0.103338922564 -709.481962935848 -0.048802518064 -708.832251026066 0.649711909781 -709.589170286366 -0.756919260300 -709.635208810686 -0.046038524320 -709.642809143557 -0.007600332872 -709.643370279456 -0.000561135899 -709.643452801506 -0.000082522049 -709.643456127114 -0.000003325609 -709.643532293102 -0.000076165988 -709.643532108449 0.000000184653 -709.643532625828 -0.000000517380 -709.643532706150 -0.000000080322 -709.643532765620 -0.000000059470 -709.643532768248 -0.000000002628 -709.643532768301 -0.000000000053 -709.643532768339 -0.000000000038 -709.643532768318 0.000000000021 -709.643532768 19 7.059649016447e+02 -3.864570952535e+03 1.341959475641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 5.28D+02 1.13D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 1.63D+02 2.07D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 5.53D-01 6.65D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 3.03D-04 1.86D-03. 67 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 4.43D-08 1.57D-05. 8 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 2.85D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 1.02D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.380 -4.881 168.641 -19.528 -4.589 113.865 433.680 -3.217 382.734 -58.502 -23.355 214.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2062.699S Sat Mar 3 12:43:00 2018 -18.74043 -14.01089 -9.97912 -9.96030 -9.92570 -9.92278 -9.91659 -9.91231 -9.90978 -9.90936 -9.90828 -9.90823 -9.90275 -9.90149 -9.90131 -9.90031 -9.89384 -0.93351 -0.84702 -0.79059 -0.76089 -0.71985 -0.70125 -0.68452 -0.66145 -0.64309 -0.62169 -0.57881 -0.55124 -0.54937 -0.53349 -0.49825 -0.47479 -0.47331 -0.44391 -0.43283 -0.41792 -0.40202 -0.39505 -0.39165 -0.38366 -0.37459 -0.36858 -0.36259 -0.36004 -0.34974 -0.34923 -0.34371 -0.33583 -0.31665 -0.30808 -0.30563 -0.29975 -0.29666 -0.27386 -0.23031 -0.22484 -0.22182 -0.19137 -0.17732 -0.09187 -0.04166 -0.04031 -0.02103 0.00967 0.06347 0.07465 0.09058 0.09147 0.09950 0.10930 0.11394 0.12343 0.12657 0.13640 0.13738 0.14067 0.14300 0.14498 0.16140 0.16392 0.16800 0.18268 0.18663 0.19610 0.20455 0.20706 0.22081 0.22865 0.23024 0.23772 0.25138 0.25643 0.26664 0.27541 0.27624 0.29023 0.29170 0.29716 0.30393 0.31662 0.32228 0.33793 0.34148 0.35280 0.35459 0.35628 0.36117 0.36665 0.37237 0.37738 0.38037 0.38454 0.39308 0.39553 0.40435 0.40914 0.41245 0.41736 0.42416 0.43155 0.44495 0.44703 0.45851 0.47030 0.47958 0.48679 0.50133 0.51092 0.52617 0.54362 0.55283 0.55894 0.56677 0.58675 0.60316 0.62485 0.62994 0.63963 0.65187 0.66430 0.68421 0.70554 0.71358 0.73290 0.76186 0.78181 0.79410 0.83847 0.84784 0.85883 0.87410 0.90907 0.91687 0.92675 0.94918 0.96583 0.97235 0.98276 0.99971 1.00485 1.02263 1.03857 1.06356 1.07961 1.09768 1.10943 1.12099 1.13137 1.14189 1.14730 1.18662 1.20497 1.20945 1.21422 1.23428 1.29601 1.35540 1.36399 1.42149 1.46192 1.49160 1.67333 22.27853 22.41571 22.52684 22.55364 22.58066 22.58555 22.61570 22.63493 22.64827 22.67311 22.68550 22.69381 22.72416 22.78079 22.79727 31.50516 41.55708 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 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 -0.226681 -0.682140 0.273914 0.334313 0.316498 -0.550510 -0.005644 0.170402 -0.387533 -0.414102 -0.817071 0.308993 -0.806524 -0.337615 -0.418899 -0.282032 -0.207985 0.271972 0.273342 0.234757 0.235880 0.223263 0.230086 0.230971 0.225829 0.232719 0.262903 0.212650 0.229673 0.224033 0.341012 0.303526 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 O N C C C C C C C C C C C C C C C -0.226681 -0.037602 0.273914 0.334313 0.316498 -0.278538 -0.005644 0.170402 -0.114190 -0.179346 -0.127842 0.308993 -0.117005 -0.074711 -0.206249 -0.052360 0.016048 0.00000 -1.08081012e+00 -1.90470683e+00 5.03758734e-01 2.54379748e+02 -4.88136771e+00 1.68640733e+02 -1.95281950e+01 -4.58934376e+00 1.13865301e+02 -9.4065 -1.1581 -0.0006 -0.0004 0.0004 6.9633 37.2674 48.0914 66.2382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1353 48.0910 66.2249 108.0730 114.5446 140.2867 158.0301 165.8971 227.9117 233.9596 261.7879 288.9239 294.4608 342.3038 380.0744 390.8113 417.0718 428.7004 437.8466 448.8375 514.5066 520.7954 527.4504 547.5802 579.8199 621.3238 663.9155 691.2551 729.7903 738.7209 756.1455 778.2070 822.8748 847.1232 855.5803 867.2709 920.5582 946.7418 956.0061 975.8327 978.0037 994.0282 1001.6586 1014.1137 1031.6196 1051.1829 1052.7456 1119.2233 1131.9764 1152.9125 1174.2579 1191.9349 1236.0176 1268.2713 1276.7552 1295.7895 1323.5610 1370.2792 1390.4675 1393.2227 1396.6888 1407.4339 1446.2728 1460.9170 1467.6309 1475.0036 1476.9759 1484.4502 1494.4274 1523.3636 1571.3957 1577.6062 1613.9191 1619.6190 1642.8530 2969.6169 2971.0972 3040.5824 3044.5503 3085.8531 3088.4272 3113.4228 3126.5349 3129.6168 3137.4679 3147.9751 3160.2339 3169.4982 3547.6488 3689.9558 4.5417 4.0696 4.0095 3.6454 1.1606 3.6921 1.1301 3.3646 3.6656 4.1688 4.6891 3.2268 3.0369 5.2834 3.1150 1.2977 1.3404 2.2846 3.4489 2.3679 3.8324 3.9717 3.9370 5.9160 4.4084 5.9367 5.6785 3.7668 3.1925 4.0399 1.5638 2.4038 5.4241 1.5653 1.6322 3.8217 1.3722 2.4087 1.5303 1.3727 1.3371 1.6372 1.6741 1.7094 1.4638 1.9055 1.6546 2.1723 1.6239 1.5776 1.0567 2.2343 2.1926 2.1684 2.0737 1.8837 1.7982 5.9991 7.7215 1.3636 2.4574 1.3172 2.7235 1.0481 1.1609 1.0494 1.2171 2.7735 2.3223 9.2111 6.4426 6.7774 5.4304 5.1826 1.2457 1.0378 1.0384 1.0968 1.0966 1.0984 1.0978 1.0872 1.0892 1.0910 1.0892 1.0926 1.0954 1.1001 1.0453 1.1038 0.0037 0.0055 0.0104 0.0251 0.0090 0.0428 0.0166 0.0546 0.1122 0.1344 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