Gaussian 09 GINC-KIMIK2031 CBGUSER 000051955 EM64L-G09RevD.01 18-May-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 188.1411999999999 0 1 AuxInfo=1/0/N:10,11,15,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.2/rA:33ONN2C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10538.inp" -scrdir="/scratch/" chk=000051955.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 000051955 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 16 14 14 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 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 14 15 4 10 11 12 13 6 7 8 9 12 8 16 9 17 18 19 20 21 22 23 24 25 26 14 27 28 29 30 31 32 33 1.4217 1.4209 1.4104 1.4494 1.4496 1.2995 1.4602 1.3949 1.3949 1.3947 1.395 1.4542 1.3948 1.0863 1.3949 1.0863 1.087 1.0867 1.0959 1.0958 1.0951 1.0951 1.0959 1.0959 1.1057 1.5177 1.0969 1.0962 1.0965 1.0961 1.0944 1.0932 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 20 20 21 2 2 2 23 23 24 3 3 5 3 3 3 14 14 27 1 1 1 13 13 29 1 1 1 31 31 32 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 10 11 11 13 6 7 7 9 12 12 8 16 16 9 17 17 6 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 26 26 14 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 111.5218 120.4318 120.4202 119.1449 113.7464 119.9997 120.001 119.9993 120.005 120.0028 119.9922 120.0063 121.8506 118.139 119.9924 121.8707 118.1327 119.9979 120.8364 119.1655 119.9992 121.5845 118.4161 111.4743 111.163 110.7529 106.6784 109.1365 107.4655 110.7638 111.4947 111.1185 109.149 107.4872 106.657 122.8833 120.3308 116.786 109.1449 109.5081 110.7543 109.1844 109.3515 108.8753 109.3478 109.2962 109.7084 110.1253 109.5044 108.8452 110.529 108.35 110.5316 108.5898 110.1714 108.6045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 16 16 4 4 17 17 3 3 3 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 15 15 15 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 13 29 30 31 32 33 6 7 6 7 20 21 22 20 21 22 23 24 25 23 24 25 5 26 14 27 28 8 16 8 16 9 17 9 17 6 18 6 18 7 19 7 19 3 26 3 26 5 18 5 18 5 19 5 19 1 29 30 1 29 30 1 29 30 178.0549 -61.327 57.9448 -61.414 179.7144 60.8234 29.9926 -150.0068 -150.6524 29.3483 42.2717 161.1536 -79.4491 -137.0915 -18.2096 101.1877 -79.5753 42.1832 161.0221 99.788 -138.4536 -19.6146 -179.9639 0.0801 178.8242 -61.7023 58.3826 -179.9958 0.7525 0.0036 -179.2481 -179.9993 0.7585 0.0014 -179.2408 0.0014 179.8238 -179.9588 -0.1364 0.0036 179.8384 179.9638 -0.2014 -179.913 0.0445 0.1268 -179.9157 -0.0049 -179.8304 179.2742 -0.5512 -0.0049 -179.845 179.2653 -0.5748 60.2881 -59.823 -179.4767 -59.3858 -179.4968 60.8494 -178.4137 61.4752 -58.1785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6858 LenP2D= 22267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.35D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00227 0.00343 0.01036 0.01166 0.01327 0.01364 0.01412 0.01688 0.01903 0.01970 0.02142 0.02155 0.02156 0.02157 0.02157 0.02162 0.02180 0.03803 0.04747 0.05590 0.05689 0.06008 0.06240 0.07234 0.07250 0.07449 0.07527 0.10034 0.10577 0.11101 0.11550 0.13494 0.13677 0.15233 0.15942 0.15974 0.15991 0.16000 0.16000 0.16001 0.16003 0.16006 0.16025 0.16038 0.16080 0.16196 0.16338 0.21695 0.21972 0.22024 0.22770 0.22881 0.23157 0.24916 0.24989 0.25004 0.25257 0.25914 0.27889 0.31464 0.33032 0.33862 0.33966 0.34071 0.34113 0.34139 0.34147 0.34187 0.34221 0.34232 0.34285 0.34311 0.34330 0.34468 0.35106 0.35184 0.35264 0.35373 0.37386 0.37860 0.38340 0.39211 0.39607 0.41561 0.42155 0.42849 0.43802 0.45839 0.46468 0.46527 0.48464 0.69662 RFO step: Lambda=-9.84316288D-08. 1 2 0.00054906 0.00000028 0.00000024 0.00000009 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 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 2.77062 2.75762 2.64179 2.77425 2.77498 2.47454 2.78728 2.70704 2.71447 2.68459 2.69011 2.77756 2.65521 2.06623 2.64732 2.06688 2.07497 2.06996 2.09618 2.08130 2.09634 2.09590 2.09587 2.08139 2.10453 2.90182 2.10759 2.09284 2.10135 2.10461 2.10170 2.08185 2.09979 1.96217 2.09483 2.09777 2.09058 2.05827 2.11592 2.11384 2.05343 2.05512 2.09831 2.12975 2.10478 2.10085 2.07756 2.11078 2.09616 2.07625 2.12390 2.08049 2.07880 2.11837 2.05788 2.10693 1.95114 1.91056 1.95138 1.88255 1.88210 1.88359 1.95167 1.95190 1.90963 1.88274 1.88295 1.88237 2.14703 2.12001 2.01613 1.93196 1.98482 1.88884 1.87751 1.88621 1.89193 1.87454 1.93191 1.91926 1.91325 1.92576 1.89922 1.95047 1.85607 1.94588 1.90650 1.89616 1.90797 -2.99207 -0.90395 1.19512 -1.06773 3.13640 1.05812 -0.00239 3.13992 -3.14086 0.00145 1.05065 3.13546 -1.06145 -2.09405 -0.00923 2.07703 -1.06328 1.05040 3.13487 2.08143 -2.08808 -0.00362 3.11800 -0.02000 -1.84470 0.27121 2.37446 -3.14101 0.00045 -0.00011 3.14135 3.14126 0.00021 0.00036 -3.14070 0.00078 -3.13990 -3.13932 0.00319 -0.00053 -3.14116 3.13955 -0.00109 3.13743 -0.00755 -0.00261 3.13560 -0.00047 3.14021 3.14126 -0.00125 -0.00003 3.14057 3.14102 -0.00155 1.33628 -0.76370 -2.85504 -0.84190 -2.94188 1.24997 -2.88128 1.30192 -0.78941 0.00006 -0.00002 0.00004 -0.00005 -0.00003 -0.00007 -0.00008 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00003 0.00002 0.00004 -0.00007 0.00005 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00023 -0.00007 -0.00008 0.00000 -0.00002 -0.00004 -0.00005 0.00000 -0.00003 0.00004 0.00004 -0.00001 0.00008 -0.00001 -0.00001 -0.00002 0.00002 0.00005 0.00003 0.00003 0.00002 0.00005 0.00003 0.00014 0.00007 -0.00005 0.00006 0.00000 0.00003 0.00003 0.00003 0.00006 -0.00007 -0.00006 0.00013 0.00007 -0.00009 0.00001 0.00009 0.00010 -0.00004 -0.00006 -0.00002 0.00000 0.00003 -0.00004 0.00004 0.00000 -0.00006 0.00001 0.00005 -0.00006 0.00008 -0.00003 0.00003 -0.00003 0.00007 0.00013 0.00001 -0.00020 0.00007 0.00004 -0.00002 0.00002 -0.00020 0.00010 -0.00001 -0.00006 0.00007 -0.00025 0.00004 0.00000 -0.00006 0.00015 0.00014 -0.00010 0.00006 -0.00008 0.00005 0.00016 -0.00009 0.00007 0.00002 0.00002 -0.00005 -0.00002 -0.00004 -0.00021 -0.00017 -0.00029 -0.00010 -0.00009 -0.00006 0.00024 0.00021 0.00021 0.00018 0.00019 0.00034 0.00011 0.00022 0.00037 0.00014 0.00027 0.00036 0.00050 0.00024 0.00033 0.00047 0.00009 -0.00020 -0.00151 -0.00175 -0.00155 -0.00005 -0.00018 -0.00003 -0.00016 0.00000 -0.00017 -0.00002 -0.00019 -0.00004 -0.00007 -0.00005 -0.00008 -0.00001 -0.00005 -0.00001 -0.00004 0.00013 0.00040 0.00012 0.00040 0.00006 0.00009 0.00019 0.00022 0.00004 0.00008 0.00021 0.00024 0.00037 0.00032 0.00030 0.00052 0.00047 0.00045 0.00031 0.00026 0.00024 0.00013 -0.00004 -0.00006 -0.00009 -0.00005 -0.00011 -0.00020 -0.00001 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00008 -0.00001 0.00001 -0.00007 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00011 0.00010 0.00001 0.00015 -0.00017 0.00015 0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00006 0.00007 -0.00002 0.00005 -0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00006 0.00004 0.00006 0.00008 0.00001 -0.00006 -0.00007 -0.00002 0.00002 0.00010 0.00006 -0.00006 -0.00004 -0.00009 0.00004 0.00002 -0.00006 -0.00003 0.00015 -0.00015 0.00005 -0.00005 0.00003 -0.00010 -0.00008 -0.00001 -0.00004 0.00007 0.00016 0.00001 0.00004 0.00004 0.00000 -0.00007 -0.00002 0.00006 -0.00010 0.00004 -0.00032 -0.00035 -0.00037 -0.00024 -0.00035 -0.00036 -0.00047 0.00027 0.00028 0.00032 0.00039 0.00040 0.00043 0.00081 0.00082 0.00081 0.00070 0.00070 0.00069 0.00000 0.00000 0.00055 0.00069 0.00072 -0.00004 0.00004 0.00007 0.00015 0.00002 -0.00002 -0.00008 -0.00012 -0.00006 -0.00004 0.00004 0.00006 0.00005 0.00011 -0.00006 0.00000 0.00067 0.00068 0.00078 0.00078 0.00001 -0.00002 -0.00007 -0.00010 0.00003 -0.00004 0.00007 0.00001 -0.00009 0.00008 -0.00013 -0.00029 -0.00011 -0.00033 -0.00032 -0.00015 -0.00036 0.00016 -0.00008 0.00017 -0.00016 -0.00013 -0.00011 -0.00022 -0.00005 -0.00006 0.00003 -0.00005 0.00009 0.00001 0.00001 0.00008 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00007 0.00006 0.00002 0.00004 0.00003 0.00022 0.00006 -0.00003 -0.00001 -0.00004 0.00004 0.00003 0.00003 0.00008 -0.00018 0.00004 0.00014 0.00022 -0.00026 0.00016 0.00011 0.00009 -0.00007 -0.00001 -0.00004 -0.00006 0.00010 -0.00006 0.00009 -0.00003 -0.00006 -0.00003 0.00009 -0.00004 0.00003 0.00002 0.00009 0.00005 0.00007 0.00006 -0.00007 -0.00022 0.00009 0.00014 0.00003 -0.00005 -0.00025 0.00001 0.00003 -0.00004 0.00002 -0.00028 0.00019 -0.00015 -0.00001 0.00010 0.00017 -0.00020 -0.00002 -0.00009 0.00002 0.00022 0.00007 0.00008 0.00006 0.00007 -0.00005 -0.00009 -0.00006 -0.00015 -0.00027 -0.00025 -0.00042 -0.00044 -0.00044 -0.00001 -0.00013 -0.00015 -0.00028 0.00046 0.00062 0.00043 0.00060 0.00077 0.00057 0.00108 0.00118 0.00131 0.00094 0.00104 0.00116 0.00010 -0.00020 -0.00096 -0.00105 -0.00083 -0.00008 -0.00013 0.00004 -0.00001 0.00002 -0.00019 -0.00011 -0.00031 -0.00010 -0.00011 -0.00001 -0.00002 0.00004 0.00006 -0.00006 -0.00004 0.00080 0.00108 0.00090 0.00118 0.00007 0.00007 0.00012 0.00012 0.00007 0.00004 0.00027 0.00025 0.00027 0.00040 0.00017 0.00023 0.00036 0.00013 -0.00001 0.00012 -0.00012 2.77078 2.75753 2.64196 2.77409 2.77485 2.47443 2.78707 2.70699 2.71441 2.68462 2.69006 2.77765 2.65522 2.06624 2.64740 2.06685 2.07496 2.06995 2.09618 2.08134 2.09642 2.09596 2.09589 2.08142 2.10456 2.90205 2.10764 2.09280 2.10134 2.10458 2.10174 2.08188 2.09982 1.96225 2.09465 2.09781 2.09072 2.05848 2.11566 2.11399 2.05353 2.05521 2.09823 2.12974 2.10474 2.10079 2.07765 2.11072 2.09624 2.07623 2.12384 2.08045 2.07889 2.11833 2.05791 2.10695 1.95123 1.91061 1.95146 1.88261 1.88203 1.88337 1.95176 1.95205 1.90967 1.88270 1.88270 1.88238 2.14706 2.11997 2.01615 1.93167 1.98501 1.88869 1.87750 1.88632 1.89210 1.87434 1.93189 1.91918 1.91327 1.92598 1.89929 1.95055 1.85613 1.94595 1.90645 1.89606 1.90790 -2.99222 -0.90422 1.19487 -1.06815 3.13596 1.05768 -0.00239 3.13979 -3.14101 0.00117 1.05110 3.13609 -1.06103 -2.09345 -0.00846 2.07761 -1.06220 1.05159 3.13618 2.08236 -2.08704 -0.00245 3.11810 -0.02020 -1.84566 0.27016 2.37364 -3.14109 0.00032 -0.00007 3.14134 3.14127 0.00002 0.00025 -3.14101 0.00068 -3.14001 -3.13933 0.00317 -0.00049 -3.14110 3.13949 -0.00112 3.13823 -0.00647 -0.00171 3.13678 -0.00040 3.14028 3.14137 -0.00113 0.00004 3.14062 3.14130 -0.00131 1.33655 -0.76330 -2.85487 -0.84167 -2.94152 1.25009 -2.88130 1.30204 -0.78953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000018 0.002792 0.000549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452858e-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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 14 15 4 10 11 12 13 6 7 8 9 12 8 16 9 17 18 19 20 21 22 23 24 25 26 14 27 28 29 30 31 32 33 1.4661 1.4593 1.398 1.4681 1.4685 1.3095 1.475 1.4325 1.4364 1.4206 1.4235 1.4698 1.4051 1.0934 1.4009 1.0937 1.098 1.0954 1.1092 1.1014 1.1093 1.1091 1.1091 1.1014 1.1137 1.5356 1.1153 1.1075 1.112 1.1137 1.1122 1.1017 1.1112 -DE/DX = 0.0001|-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 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 14 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 20 20 21 2 2 2 23 23 24 3 3 5 3 3 3 14 14 27 1 1 1 13 13 29 1 1 1 31 31 32 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 10 11 11 13 6 7 7 9 12 12 8 16 16 9 17 17 6 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 26 26 14 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 112.4241 120.025 120.1934 119.7814 117.93 121.2333 121.1141 117.6526 117.7498 120.2243 122.0258 120.5948 120.3698 119.0353 120.9386 120.1009 118.9605 121.6905 119.2031 119.1064 121.3736 117.908 120.7183 111.7918 109.467 111.806 107.8621 107.8364 107.9215 111.8226 111.8359 109.4139 107.8733 107.8849 107.8516 123.016 121.4679 115.5159 110.6929 113.722 108.2227 107.5734 108.072 108.3997 107.4032 110.69 109.9657 109.6212 110.3378 108.8175 111.7538 106.3449 111.4909 109.2346 108.6418 109.3184 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 16 16 4 4 17 17 3 3 3 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 15 15 15 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 13 29 30 31 32 33 6 7 6 7 20 21 22 20 21 22 23 24 25 23 24 25 5 26 14 27 28 8 16 8 16 9 17 9 17 6 18 6 18 7 19 7 19 3 26 3 26 5 18 5 18 5 19 5 19 1 29 30 1 29 30 1 29 -171.4327 -51.7928 68.4752 -61.1764 179.7023 60.6257 -0.1368 179.9042 -179.9581 0.0829 60.1977 179.6489 -60.8168 -119.9802 -0.529 119.0053 -60.9213 60.1837 179.6146 119.2569 -119.6381 -0.2072 178.6485 -1.1461 -105.6935 15.5395 136.0468 -179.9666 0.0258 -0.0062 179.9862 179.9808 0.0118 0.0203 -179.9486 0.0447 -179.9029 -179.8699 0.1825 -0.0302 -179.9753 179.8827 -0.0623 179.7616 -0.4326 -0.1493 179.6566 -0.0269 179.9207 179.9807 -0.0717 -0.0019 179.9416 179.9674 -0.0891 76.5632 -43.7568 -163.5815 -48.2375 -168.5575 71.6178 -165.0854 74.5946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:10,11,15,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.2/rA:33ONN2C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.751241 0.000000 2.820878 6.452728 0.000000 7.452950 1.410386 5.068252 0.000000 5.064914 4.200092 2.419771 2.789707 0.000000 7.429013 2.429473 4.833677 1.394918 2.415778 0.000000 6.399546 2.429514 4.253594 1.394947 2.416118 2.416085 0.000000 6.343855 3.705151 3.667324 2.416034 1.394742 1.394789 2.789904 0.000000 5.099704 3.705195 2.859456 2.416001 1.394986 2.789689 1.394918 2.416036 0.000000 9.779691 1.449353 7.445553 2.482053 5.089913 2.912517 3.703111 4.284387 4.856602 0.000000 9.253485 1.449554 7.120303 2.482084 5.090022 3.705430 2.909546 4.858387 4.282461 2.499641 0.000000 4.030297 5.654312 1.299459 4.243926 1.454220 3.746442 3.746672 2.467487 2.467565 6.509511 6.509422 0.000000 2.398874 7.848704 1.460243 6.448636 3.702563 6.057292 5.704381 4.770094 4.312906 8.775992 8.560511 2.312818 0.000000 1.421745 8.798913 2.426817 7.441458 4.846482 7.259939 6.488348 6.063354 5.114132 9.839677 9.338692 3.610714 1.517718 0.000000 1.420920 9.858727 4.142362 8.615633 6.365861 8.713655 7.461599 7.686101 6.230755 10.949720 10.226481 5.396924 3.682889 2.350022 0.000000 8.400077 2.690040 5.771144 2.173764 3.387306 1.086338 3.412611 2.134186 3.875569 2.646916 4.047755 4.600433 6.904037 8.183994 9.715208 0.000000 6.706595 2.690413 4.883859 2.173945 3.387541 3.412674 1.086275 3.875713 2.134181 4.044175 2.641413 4.600514 6.341909 6.924985 7.616633 4.331897 0.000000 6.662012 4.573173 3.996139 3.395437 2.163626 2.145898 3.876859 1.087041 3.406712 4.926258 5.799341 2.698878 4.827644 6.252342 8.053210 2.436904 4.962741 0.000000 4.363272 4.565300 2.573964 3.389899 2.171387 3.876108 2.137634 3.411214 1.086717 5.790086 4.912520 2.711718 4.000216 4.500772 5.363440 4.962141 2.424271 4.321037 0.000000 9.499515 2.112939 7.261866 2.694866 4.950963 2.874916 3.858199 4.109730 4.848797 1.095887 3.327141 6.299102 8.537961 9.637208 10.701206 2.592141 4.302800 4.667663 5.790631 0.000000 10.614549 2.109064 8.384376 3.380163 6.078063 3.987519 4.439680 5.353383 5.698232 1.095799 2.587737 7.511178 9.746738 10.747732 11.729704 3.732526 4.552556 6.018754 6.551000 1.758136 0.000000 10.255290 2.103473 7.753346 2.929660 5.340741 2.973045 4.277703 4.336970 5.316877 1.095078 3.102117 6.714931 9.021529 10.175592 11.476483 2.373620 4.753771 4.805502 6.318241 1.785212 1.766431 0.000000 9.052140 2.103772 7.183212 2.930733 5.342532 4.278442 2.974920 5.318045 4.339034 3.092185 1.095062 6.716777 8.642526 9.294836 9.936184 4.753813 2.376218 6.324483 4.795597 3.692650 3.023499 3.915300 0.000000 9.002992 2.113387 6.834471 2.694720 4.950603 3.863923 2.866490 4.853189 4.103696 3.333525 1.095916 6.298213 8.254466 8.975924 9.936414 4.312129 2.576140 5.802650 4.647795 4.187313 3.565850 3.713391 1.785362 0.000000 10.346964 2.108745 8.174950 3.379602 6.077470 4.441332 3.984427 5.699318 5.350976 2.591007 1.095865 7.510360 9.605043 10.413585 11.321406 4.555670 3.727612 6.561124 6.004696 3.564653 2.299434 3.036232 1.766717 1.757968 0.000000 4.559073 6.231312 2.088611 4.843908 2.187820 4.050743 4.602157 2.659122 3.441032 6.915803 7.218816 1.105692 2.475540 3.967087 5.953624 4.707067 5.541518 2.421690 3.804791 6.642436 7.967666 6.989276 7.523572 7.039081 8.160610 0.000000 2.641222 8.143234 2.098882 6.744751 4.003274 6.235845 6.112605 4.914669 4.757143 8.934930 8.983862 2.615240 1.096911 2.144951 3.958671 7.009449 6.808496 4.834956 4.557583 8.567504 9.916559 9.190482 9.048281 8.795952 10.017403 2.502645 0.000000 3.342883 8.150425 2.113874 6.750836 4.004897 6.232069 6.127040 4.906377 4.772037 9.060706 8.874734 2.610255 1.096209 2.146564 4.486018 6.997581 6.832079 4.815005 4.582399 8.890736 10.070204 9.181730 9.076644 8.487254 9.880533 2.475599 1.784066 0.000000 2.062550 8.737977 2.677791 7.422868 4.977928 7.360592 6.392031 6.246579 5.069276 9.883148 9.132655 3.891548 2.156645 1.096542 2.611576 8.319549 6.736005 6.534936 4.361487 9.799513 10.762929 10.206920 9.099169 8.658006 10.197807 4.385226 3.058378 2.492477 0.000000 2.067296 9.815581 3.376744 8.440663 5.771874 8.164607 7.540672 6.906290 6.155940 10.815994 10.396015 4.439949 2.148396 1.096050 2.590853 9.039962 8.009293 6.968433 5.585492 10.582906 11.748352 11.112019 10.375205 10.027029 11.464935 4.582984 2.476697 2.461478 1.783301 0.000000 2.075388 10.785528 4.782785 9.503188 7.111219 9.493132 8.404067 8.381524 7.124391 11.841275 11.211838 6.002133 4.010890 2.629450 1.094353 10.458739 8.624067 8.636157 6.315278 11.562124 12.657610 12.324489 10.960824 10.912130 12.307065 6.399649 4.161506 4.680208 3.014010 2.389286 0.000000 2.047486 9.969478 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 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 H 1S|2S|17 H 1S|2S|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|33 H 1S|2S 1.13230 0.85946 0.94187 0.88994 1.18399 1.08945 1.17410 0.35753 0.24116 0.37062 1.15901 0.83129 0.80194 0.69534 0.95155 1.03849 1.12610 0.08585 0.17786 0.30709 1.15980 0.83025 0.88720 0.77414 0.92004 1.13820 0.84377 -0.05866 0.27148 0.25885 1.17438 0.81404 0.76902 0.28094 0.84513 0.94201 0.80221 -0.10463 -0.19133 0.20329 1.17427 0.81390 0.75622 0.38877 0.91792 0.92659 0.80739 -0.13348 -0.31472 0.19970 1.17427 0.81405 0.74623 0.52205 0.93801 0.91398 0.80707 0.10596 0.08731 0.26806 1.17429 0.81402 0.74731 0.52678 0.92375 0.93332 0.79820 0.00896 0.16560 0.27069 1.17436 0.81397 0.75122 0.55335 0.93144 0.94073 0.75722 0.08629 0.16697 0.25006 1.17436 0.81393 0.75321 0.56867 0.94760 0.93909 0.73879 0.12427 0.12873 0.21526 1.17422 0.81439 0.73478 0.69527 0.87518 0.92331 0.90771 0.16791 0.18348 0.18994 1.17422 0.81439 0.73474 0.69562 0.94507 0.84671 0.91438 0.22300 0.12296 0.19565 1.17442 0.81396 0.77178 0.51249 0.92212 0.92249 0.74979 0.01367 0.24371 0.23451 1.17426 0.81413 0.73801 0.62932 0.83223 0.88959 0.95115 0.03530 0.15508 0.21987 1.17436 0.81414 0.74879 0.57362 0.93982 0.84472 0.83127 0.15470 0.07466 0.11450 1.17430 0.81432 0.75133 0.63915 0.83386 0.86140 0.96939 0.11582 0.13498 0.21162 0.52059 0.24221 0.52052 0.23975 0.52059 0.24937 0.51468 0.20705 0.51509 0.24107 0.51578 0.25693 0.51874 0.25808 0.51860 0.25655 0.51509 0.24086 0.51582 0.25747 0.52002 0.29138 0.51537 0.26049 0.51693 0.28030 0.51986 0.28427 0.52332 0.30193 0.52040 0.28623 0.51835 0.24796 0.51981 0.27990 -2.1238 -0.5578 -0.8589 2.3579 -60.6224 -80.6093 -93.8882 -4.1342 -5.3280 -1.8748 17.7509 -2.2360 -15.5149 -4.1342 -5.3280 -1.8748 -13.9641 -7.8964 0.7199 4.2960 22.7192 -9.9551 -2.8491 -0.0228 0.8050 7.3931 -5871.5612 -800.3698 -220.1624 29.9815 -72.4917 18.7872 9.9242 9.8042 8.6303 -1178.5213 -1211.5566 -179.7674 -4.1652 19.7140 -1.0908 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 0 188.1411999999999 AuxInfo=1/0/N:10,11,15,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.2/rA:33ONN2C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.531021 0.000000 3.031583 6.565941 0.000000 7.194827 1.397975 5.191841 0.000000 4.559235 4.278539 2.443873 2.880567 0.000000 6.636502 2.466412 4.908442 1.432502 2.467716 0.000000 6.584244 2.468405 4.340027 1.436434 2.462818 2.454669 0.000000 5.376286 3.746274 3.716045 2.464784 1.420624 1.405076 2.815001 0.000000 5.318371 3.747198 2.940243 2.468803 1.423545 2.822304 1.400900 2.434726 0.000000 9.347785 1.468070 7.583801 2.482627 5.173677 2.875722 3.810372 4.280787 4.951227 0.000000 9.311674 1.468454 7.218628 2.485064 5.173192 3.809308 2.879030 4.949513 4.279876 2.540298 0.000000 3.375455 5.748213 1.309472 4.350243 1.469821 3.805425 3.816134 2.506143 2.531010 6.603651 6.612308 0.000000 2.419575 7.997752 1.474966 6.611082 3.778264 6.188159 5.812263 4.887982 4.413666 8.951882 8.689805 2.387378 0.000000 1.466148 8.709262 2.476730 7.351378 4.626890 6.976452 6.513384 5.718241 5.154614 9.682179 9.344796 3.350068 1.535579 0.000000 1.459268 9.293501 4.271852 8.031973 5.638079 7.554514 7.410609 6.408796 6.245464 10.108415 9.999564 4.639672 3.746519 2.431320 0.000000 7.361374 2.721877 5.849884 2.198039 3.446701 1.093404 3.455776 2.158951 3.915489 2.527077 4.184471 4.664653 7.046663 7.828823 8.252556 0.000000 7.281826 2.718946 4.989891 2.198981 3.443375 3.453738 1.093748 3.908586 2.154679 4.181110 2.525310 4.684335 6.456113 7.087161 8.020905 4.375111 0.000000 5.253274 4.626999 4.021717 3.453485 2.178529 2.163527 3.913022 1.098026 3.432328 4.906783 5.924267 2.714189 4.936609 5.765541 6.324544 2.469878 5.006609 0.000000 5.124779 4.639868 2.612744 3.465455 2.164719 3.917519 2.174872 3.420472 1.095373 5.934419 4.924314 2.729894 4.036955 4.701012 6.007177 5.010560 2.490083 4.328056 0.000000 9.055378 2.143535 7.629698 2.817774 5.213932 2.861421 4.177784 4.194598 5.174855 1.109249 3.287136 6.580803 8.938703 9.550057 9.722630 2.317061 4.673712 4.681136 6.194461 0.000000 10.361958 2.108548 8.567257 3.388421 6.190264 3.961124 4.576890 5.364880 5.829143 1.101378 2.575356 7.638829 9.962793 10.672639 11.076257 3.615106 4.731105 6.008137 6.746861 1.786875 0.000000 9.506799 2.143777 7.634401 2.822192 5.221320 2.871774 4.180045 4.204790 5.179137 1.109337 3.281434 6.588010 8.950083 9.817659 10.388267 2.331270 4.673287 4.693568 6.197382 1.793010 1.787622 0.000000 9.007798 2.144137 7.094735 2.826119 5.221590 4.180772 2.875286 5.178094 4.203502 3.282940 1.109102 6.602542 8.556357 9.046982 9.561096 4.677998 2.329009 6.190702 4.712104 3.763832 3.344649 4.164996 0.000000 9.445614 2.144290 7.083643 2.821377 5.213900 4.177191 2.866635 5.172769 4.194489 3.285384 1.109088 6.593708 8.551646 9.312865 10.222167 4.676687 2.319301 6.186485 4.701850 4.169350 3.353602 3.759583 1.793110 0.000000 10.337392 2.108244 8.297964 3.389543 6.189664 4.574604 3.964235 5.827573 5.364081 2.574520 1.101422 7.644876 9.765881 10.418719 10.997290 4.733335 3.613697 6.733941 6.025710 3.354462 2.132557 3.342997 1.787051 1.786662 0.000000 3.260405 6.297386 2.116016 4.923327 2.193366 4.077494 4.655703 2.673951 3.493812 6.952302 7.320748 1.113669 2.605848 3.534991 4.589978 4.737191 5.611200 2.408308 3.825180 6.823335 8.030788 6.833731 7.380785 7.374340 8.300883 0.000000 2.538941 8.297855 2.177835 6.900650 4.023628 6.258241 6.301355 4.880010 4.941319 9.106209 9.139539 2.557569 1.115288 2.153146 3.965992 6.993697 7.067364 4.685072 4.772219 9.038982 10.159728 9.001815 9.098104 9.044292 10.184318 2.286324 0.000000 3.359162 8.566296 2.103252 7.204551 4.467040 6.897384 6.292880 5.650447 4.907569 9.590787 9.153194 3.181958 1.107482 2.153981 4.564310 7.793976 6.826907 5.768709 4.368483 9.680819 10.572276 9.554310 9.041263 8.889130 10.240324 3.499587 1.802811 0.000000 2.130289 8.494844 2.611318 7.192068 4.680066 7.024911 6.209632 5.892887 4.907938 9.575435 8.975730 3.633328 2.177452 1.111984 2.646019 7.952277 6.638671 6.129192 4.293046 9.478982 10.507547 9.815795 8.573715 8.929274 10.055479 4.098615 3.074711 2.587200 0.000000 2.122512 9.800800 3.425073 8.436530 5.675169 8.037112 7.582831 6.747567 6.210326 10.770484 10.426542 4.335874 2.187952 1.113713 2.766588 8.870776 8.131937 6.723547 5.704034 10.642003 11.767505 10.874450 10.130578 10.358085 11.505893 4.404766 2.574017 2.405431 1.809915 0.000000 2.137611 10.355676 4.966450 9.075999 6.591176 8.597363 8.402127 7.408387 7.188211 11.190943 11.038539 5.479864 4.166392 2.731740 1.112171 9.301895 8.982856 7.286365 6.862464 10.821504 12.164444 11.447034 10.594024 11.216822 12.051045 5.389600 4.342967 4.806093 3.009830 2.602584 0.000000 2.061060 9.311060 4.879615 8.096124 5.856152 7.500653 7.652269 6.403192 6.583852 9.991634 10.111732 4.974066 4.475813 3.352915 1.101668 8.079998 8.333426 6.202682 6.512872 9.495606 10.961114 10.276954 9.688120 10.440415 11.058142 4.761954 4.508094 5.400885 3.651581 3.730713 1.804959 0.000000 2.133590 8.988714 4.325048 7.786908 5.602763 7.495518 7.060016 6.470053 5.969807 9.893726 9.558274 4.790600 4.063198 2.723003 1.111159 8.259899 7.549053 6.563045 5.639067 9.534247 10.804026 10.276540 9.019151 9.786297 10.552426 4.977520 4.535220 4.814769 2.460156 3.199382 1.806003 1.805068 0.000000 1.5080612 0.1941002 0.1912830 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6940 LenP2D= 22448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.39D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.609763752627 -651.686052168300 -0.076288415673 -651.810107884876 -0.124055716576 -651.426104180053 0.384003704824 -651.809580899812 -0.383476719760 -651.858964477388 -0.049383577575 -651.858979621512 -0.000015144125 -651.859096761633 -0.000117140120 -651.859100396498 -0.000003634865 -651.859100725724 -0.000000329226 -651.859100703498 0.000000022226 -651.859100928378 -0.000000224880 -651.859101014355 -0.000000085977 -651.859101037656 -0.000000023300 -651.859101038182 -0.000000000526 -651.859101038242 -0.000000000060 -651.859101038258 -0.000000000016 -651.859101038 17 6.495467569826e+02 -3.373690157137e+03 1.144701130855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.35570942e-01 -2.19443583e-01 -3.37935624e-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 8 7 7 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 1 1 1 -0.014942527 -0.000849359 0.023194160 0.007207323 -0.002441871 -0.000215369 -0.006323483 0.004436124 -0.004494406 -0.039599475 0.011404428 0.001205608 0.023813347 -0.008107008 -0.001114394 0.003769679 -0.023170706 0.006204341 0.020046664 0.013188717 -0.006823010 -0.011039586 -0.006140472 0.002688304 -0.010559540 0.020454802 -0.002911896 -0.003044614 -0.003464639 -0.001766976 -0.000200721 0.004526614 0.001772483 -0.003187808 -0.001433141 0.000450238 0.009065171 0.011358373 0.002717901 -0.002356922 -0.010619561 -0.007277439 0.003519832 0.008689247 0.004540864 -0.006393452 -0.001066117 0.000431004 -0.004219495 0.004779446 -0.000139383 0.003076596 -0.006267935 0.000175825 0.008045802 -0.001422363 0.000436179 0.003512396 -0.003783685 0.004906580 -0.003026088 0.004808861 -0.000693393 -0.006531973 -0.010730751 -0.000922307 0.001453577 0.012485147 0.001160332 0.004793756 0.000911846 -0.004905807 -0.005285925 -0.001971479 0.000833716 -0.003509681 -0.007103920 0.001669341 0.004387485 -0.005078745 0.006300600 0.003202510 -0.007244713 -0.005933987 -0.001876181 0.002733071 -0.011289516 0.011950504 -0.006505007 -0.002921412 0.013078686 -0.002255300 -0.001938628 -0.001731258 0.003038893 0.004977847 0.002905400 0.006841203 -0.010317400 0.039599475 0.008615779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.882246670347 -651.882348719037 -0.000102048690 -651.882348596387 0.000000122651 -651.882469328130 -0.000120731744 -651.882468821381 0.000000506750 -651.882469620122 -0.000000798741 -651.882469657410 -0.000000037288 -651.882469688093 -0.000000030683 -651.882469688394 -0.000000000301 -651.882469688456 -0.000000000062 -651.882469688457 -0.000000000001 -651.882469688 11 6.485689431789e+02 -3.365368529204e+03 1.141111399065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.749668 -14.023690 -13.968242 -9.941626 -9.931822 -9.931458 -9.931227 -9.926359 -9.916677 -9.908019 -9.895850 -9.891387 -9.891207 -9.889948 -9.889405 -0.919340 -0.867246 -0.817861 -0.757495 -0.689585 -0.675360 -0.664524 -0.653128 -0.613763 -0.592781 -0.546815 -0.539033 -0.516765 -0.486081 -0.468771 -0.438949 -0.430403 -0.419002 -0.415269 -0.405955 -0.394822 -0.392032 -0.382558 -0.367482 -0.366079 -0.361316 -0.356462 -0.340335 -0.339168 -0.337155 -0.325551 -0.317567 -0.300396 -0.284072 -0.273461 -0.253561 -0.223244 -0.214505 -0.192326 -0.179151 -0.157721 -0.050173 -0.023852 0.032008 0.064505 0.069352 0.081569 0.094085 0.100986 0.104131 0.113672 0.124603 0.125842 0.133307 0.137394 0.140394 0.140800 0.148290 0.162186 0.166141 0.176323 0.179372 0.183035 0.185230 0.189230 0.201527 0.205402 0.210271 0.215048 0.218417 0.223073 0.235573 0.242067 0.246533 0.254623 0.287526 0.289540 0.293310 0.307344 0.314071 0.324131 0.325237 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2.068404 2.671258 2.413792 2.355754 2.476438 2.397362 3.065041 2.809939 2.755620 2.805846 2.970288 2.819812 2.885709 2.959658 2.984604 2.933548 2.752039 2.637435 2.633106 2.520424 2.716401 2.515639 3.066188 2.937047 2.561909 2.740336 2.719307 2.700737 2.715163 2.694644 2.583363 2.712339 2.586555 2.868629 2.648838 2.785052 2.818927 2.805943 3.096652 3.864817 3.965750 5.159247 57.412088 57.395174 57.391471 57.402148 57.413555 57.394310 57.406718 57.397263 57.385897 57.390865 57.400452 57.381197 80.069844 80.067847 105.848100 6.485689431789D+02 PT2521.400S 2017-05-18T21:15:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N 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 H H H -0.240444 -0.174523 -0.025064 0.464938 0.463446 -0.376976 -0.362917 -0.425605 -0.403908 -0.666204 -0.666750 -0.358953 -0.438940 -0.270589 -0.506162 0.237200 0.239727 0.230036 0.278266 0.243846 0.227293 0.223175 0.224855 0.244050 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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 H 1S 2S 17 H 1S 2S 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 33 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 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 N 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 H 1S|2S|17 H 1S|2S|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|33 H 1S|2S 1.13240 0.85940 0.94630 0.90515 1.27074 1.15574 0.98170 0.44257 0.36908 0.21130 1.15907 0.83123 0.80721 0.70109 0.96161 1.08208 1.05285 0.10496 0.24641 0.20534 1.15978 0.83035 0.88129 0.76968 0.91401 0.99059 0.99793 -0.00249 0.29576 0.22696 1.17443 0.81411 0.76782 0.31763 0.82743 0.85508 0.87886 -0.06592 0.02986 -0.01035 1.17432 0.81399 0.75368 0.41728 0.89711 0.85600 0.86779 -0.10017 -0.03632 -0.09587 1.17431 0.81411 0.74430 0.53361 0.91665 0.85127 0.87011 0.07713 0.17939 0.19862 1.17432 0.81409 0.74535 0.53567 0.91093 0.86287 0.86101 0.03733 0.22395 0.17683 1.17441 0.81398 0.75123 0.57091 0.91233 0.83841 0.85326 0.11393 0.21019 0.16664 1.17440 0.81395 0.75225 0.58228 0.91804 0.82688 0.85899 0.11781 0.17163 0.19045 1.17426 0.81439 0.73350 0.70489 0.88622 0.92821 0.87082 0.18391 0.19721 0.15336 1.17426 0.81439 0.73350 0.70496 0.92394 0.86835 0.89300 0.21083 0.15443 0.16912 1.17449 0.81398 0.77480 0.51248 0.90481 0.83002 0.83113 0.05525 0.24688 0.19266 1.17433 0.81416 0.73681 0.64573 0.80712 0.89369 0.94047 0.05935 0.14547 0.22383 1.17445 0.81421 0.74893 0.59401 0.92833 0.93772 0.70822 0.16689 0.14723 0.02467 1.17437 0.81435 0.74887 0.65642 0.89920 0.81767 0.91125 0.16492 0.12169 0.18378 0.51836 0.24712 0.51830 0.24737 0.51583 0.26318 0.51161 0.22153 0.51077 0.25427 0.51350 0.27057 0.51074 0.25446 0.51081 0.25358 0.51081 0.25348 0.51350 0.27105 0.51336 0.28863 0.50957 0.30379 0.51246 0.27433 0.51120 0.28501 0.51420 0.29886 0.51266 0.29119 0.51425 0.25540 0.51213 0.28328 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 O N N 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 H H H -0.274368 -0.151856 -0.063844 0.411056 0.452194 -0.359501 -0.342353 -0.405291 -0.406690 -0.646774 -0.646789 -0.336492 -0.440947 -0.244649 -0.492526 0.234515 0.234328 0.220995 0.266859 0.234961 0.215931 0.234800 0.235606 0.235708 0.215449 0.198008 0.186638 0.213203 0.203791 0.186947 0.196150 0.230354 0.204588 0.00000 -1.03076237e+00 4.86848714e-01 3.36588528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6199 1.2374 0.8555 3.0211 -58.4120 -87.0035 -89.9980 -0.8894 -2.7336 -2.9820 20.0592 -8.5324 -11.5268 -0.8894 -2.7336 -2.9820 -49.2294 -0.1595 31.5679 -0.6989 44.9959 10.1284 -5.3653 2.4611 9.1169 21.3310 -5525.0467 -546.5483 -613.3047 181.6866 -37.8456 156.5078 -4.2666 67.0882 5.8602 -1131.3547 -1139.1309 -187.5140 27.8281 27.9818 63.6163 0 -651.8824697 7.033E-9 3.02E-5 14.9135156,-6.3436104,-8.5699052,-0.6612118,-2.0323798,-2.2170644 C01 [X(C12H18N2O1)] -1.0307624 0.4868487 0.3365885 @ 0.000013697 0.000009269 0.000065870 -0.000103238 0.000010046 0.000014514 0.000047795 -0.000046080 0.000060113 0.000076745 0.000009871 -0.000018376 -0.000034907 0.000032354 -0.000021210 -0.000016325 0.000003034 0.000001596 -0.000034779 0.000011058 0.000009567 -0.000006251 -0.000005962 0.000019972 0.000029378 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AuxInfo=1/0/N:10,11,15,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.2/rA:33ONN2C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000051955 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:10,11,15,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.2/rA:33ONN2C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22186.inp" -scrdir="/scratch/" chk=000051955-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 000051955 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 16 14 14 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 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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| 0.000141 0.000049 0.056114 0.018803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.576902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.8057105858 186 432 186 56 56 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 33 33 33 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 0 188.1411999999999 AuxInfo=1/0/N:10,11,15,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.2/rA:33ONN2C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.531020 0.000000 3.031582 6.565941 0.000000 7.194827 1.397975 5.191842 0.000000 4.559235 4.278539 2.443874 2.880567 0.000000 6.636502 2.466412 4.908442 1.432502 2.467716 0.000000 6.584244 2.468404 4.340028 1.436434 2.462819 2.454669 0.000000 5.376286 3.746273 3.716046 2.464784 1.420624 1.405076 2.815001 0.000000 5.318371 3.747198 2.940244 2.468803 1.423545 2.822304 1.400900 2.434726 0.000000 9.347785 1.468069 7.583801 2.482626 5.173677 2.875722 3.810371 4.280787 4.951227 0.000000 9.311674 1.468454 7.218629 2.485064 5.173192 3.809309 2.879030 4.949513 4.279876 2.540299 0.000000 3.375455 5.748213 1.309473 4.350243 1.469821 3.805425 3.816134 2.506143 2.531010 6.603651 6.612308 0.000000 2.419575 7.997752 1.474966 6.611083 3.778264 6.188160 5.812264 4.887983 4.413666 8.951882 8.689805 2.387379 0.000000 1.466147 8.709262 2.476731 7.351379 4.626891 6.976452 6.513385 5.718241 5.154614 9.682179 9.344796 3.350069 1.535580 0.000000 1.459268 9.293501 4.271852 8.031973 5.638080 7.554514 7.410610 6.408796 6.245465 10.108416 9.999564 4.639673 3.746519 2.431319 0.000000 7.361374 2.721877 5.849885 2.198039 3.446701 1.093404 3.455776 2.158951 3.915489 2.527077 4.184471 4.664653 7.046663 7.828824 8.252556 0.000000 7.281826 2.718946 4.989892 2.198981 3.443375 3.453738 1.093749 3.908586 2.154679 4.181110 2.525310 4.684335 6.456113 7.087162 8.020905 4.375111 0.000000 5.253273 4.626999 4.021716 3.453485 2.178528 2.163527 3.913021 1.098026 3.432327 4.906783 5.924267 2.714188 4.936609 5.765540 6.324544 2.469879 5.006609 0.000000 5.124779 4.639868 2.612745 3.465455 2.164719 3.917519 2.174873 3.420473 1.095373 5.934418 4.924314 2.729894 4.036955 4.701013 6.007178 5.010560 2.490083 4.328055 0.000000 9.055378 2.143535 7.629699 2.817774 5.213933 2.861421 4.177784 4.194599 5.174856 1.109249 3.287136 6.580803 8.938703 9.550057 9.722631 2.317062 4.673712 4.681137 6.194461 0.000000 10.361958 2.108548 8.567257 3.388421 6.190265 3.961124 4.576890 5.364880 5.829143 1.101379 2.575356 7.638829 9.962793 10.672640 11.076258 3.615106 4.731105 6.008138 6.746861 1.786875 0.000000 9.506798 2.143777 7.634402 2.822191 5.221320 2.871774 4.180044 4.204790 5.179137 1.109337 3.281434 6.588009 8.950083 9.817659 10.388267 2.331269 4.673287 4.693568 6.197382 1.793010 1.787622 0.000000 9.007798 2.144137 7.094736 2.826119 5.221591 4.180772 2.875286 5.178094 4.203502 3.282940 1.109102 6.602542 8.556357 9.046982 9.561096 4.677998 2.329009 6.190702 4.712105 3.763831 3.344649 4.164995 0.000000 9.445613 2.144289 7.083643 2.821377 5.213899 4.177191 2.866634 5.172769 4.194488 3.285384 1.109088 6.593707 8.551646 9.312865 10.222167 4.676686 2.319300 6.186484 4.701849 4.169350 3.353601 3.759582 1.793110 0.000000 10.337391 2.108244 8.297965 3.389543 6.189664 4.574604 3.964234 5.827573 5.364080 2.574520 1.101422 7.644875 9.765881 10.418719 10.997290 4.733334 3.613697 6.733941 6.025709 3.354461 2.132556 3.342996 1.787051 1.786662 0.000000 3.260405 6.297386 2.116016 4.923327 2.193366 4.077494 4.655704 2.673952 3.493812 6.952303 7.320749 1.113670 2.605847 3.534991 4.589979 4.737192 5.611201 2.408308 3.825180 6.823336 8.030789 6.833732 7.380785 7.374340 8.300883 0.000000 2.538940 8.297855 2.177834 6.900650 4.023628 6.258241 6.301355 4.880010 4.941319 9.106209 9.139539 2.557569 1.115287 2.153147 3.965992 6.993697 7.067364 4.685071 4.772219 9.038983 10.159728 9.001815 9.098104 9.044292 10.184317 2.286323 0.000000 3.359162 8.566296 2.103251 7.204551 4.467041 6.897385 6.292880 5.650447 4.907569 9.590787 9.153194 3.181958 1.107483 2.153981 4.564310 7.793977 6.826907 5.768709 4.368483 9.680819 10.572276 9.554310 9.041263 8.889130 10.240324 3.499587 1.802811 0.000000 2.130289 8.494843 2.611318 7.192068 4.680066 7.024911 6.209632 5.892887 4.907938 9.575435 8.975730 3.633327 2.177452 1.111984 2.646019 7.952277 6.638670 6.129191 4.293046 9.478983 10.507547 9.815794 8.573715 8.929274 10.055479 4.098614 3.074710 2.587199 0.000000 2.122512 9.800800 3.425073 8.436530 5.675169 8.037112 7.582831 6.747567 6.210327 10.770484 10.426542 4.335875 2.187952 1.113713 2.766587 8.870776 8.131937 6.723546 5.704034 10.642003 11.767505 10.874450 10.130579 10.358085 11.505893 4.404765 2.574017 2.405431 1.809915 0.000000 2.137612 10.355676 4.966450 9.076000 6.591177 8.597364 8.402128 7.408388 7.188211 11.190943 11.038539 5.479864 4.166392 2.731740 1.112171 9.301896 8.982856 7.286364 6.862465 10.821505 12.164444 11.447035 10.594025 11.216822 12.051045 5.389601 4.342968 4.806093 3.009830 2.602583 0.000000 2.061060 9.311059 4.879615 8.096123 5.856152 7.500652 7.652269 6.403192 6.583852 9.991634 10.111732 4.974066 4.475813 3.352914 1.101669 8.079998 8.333425 6.202681 6.512872 9.495606 10.961114 10.276953 9.688120 10.440414 11.058141 4.761954 4.508093 5.400885 3.651582 3.730712 1.804960 0.000000 2.133590 8.988714 4.325049 7.786908 5.602764 7.495518 7.060016 6.470053 5.969807 9.893726 9.558274 4.790601 4.063199 2.723003 1.111159 8.259899 7.549053 6.563045 5.639067 9.534247 10.804026 10.276540 9.019151 9.786296 10.552426 4.977520 4.535220 4.814769 2.460157 3.199382 1.806003 1.805069 0.000000 C12H18N2O 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 0 188.1411999999999 AuxInfo=1/0/N:10,11,15,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.2/rA:33ONN2C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5080611 0.1941002 0.1912830 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= 8001 NPrTT= 40272 LenC2= 6940 LenP2D= 22448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.39D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.653526604289 -651.717036627188 -0.063510022899 -651.830513930960 -0.113477303772 -651.422584318113 0.407929612846 -651.831783965610 -0.409199647497 -651.882355443453 -0.050571477843 -651.882473803356 -0.000118359903 -651.882558828464 -0.000085025108 -651.882561114248 -0.000002285784 -651.882483949776 0.000077164472 -651.882483786201 0.000000163575 -651.882484131990 -0.000000345789 -651.882484181931 -0.000000049941 -651.882484197662 -0.000000015731 -651.882484198673 -0.000000001011 -651.882484198745 -0.000000000071 -651.882484198799 -0.000000000055 -651.882484199 17 6.485688196731e+02 -3.365368328671e+03 1.141111314213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511341. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 7.56D+02 2.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 2.66D+02 2.92D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 1.01D+00 1.28D-01. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 3.00D-04 2.13D-03. 56 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.85D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 8.81D-13 8.03D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 4.64D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 458 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.443 17.987 130.451 21.077 -13.957 107.134 478.750 57.388 251.118 50.688 -45.108 177.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1545.500S 2017-05-18T21:22:02.000+02:00 -18.74966 -14.02369 -13.96825 -9.94163 -9.93182 -9.93146 -9.93123 -9.92636 -9.91668 -9.90802 -9.89585 -9.89139 -9.89121 -9.88995 -9.88941 -0.91934 -0.86724 -0.81786 -0.75750 -0.68958 -0.67536 -0.66452 -0.65313 -0.61376 -0.59278 -0.54682 -0.53903 -0.51677 -0.48609 -0.46877 -0.43895 -0.43040 -0.41900 -0.41527 -0.40596 -0.39482 -0.39203 -0.38256 -0.36748 -0.36608 -0.36132 -0.35646 -0.34033 -0.33917 -0.33716 -0.32555 -0.31757 -0.30040 -0.28407 -0.27346 -0.25356 -0.22325 -0.21451 -0.19232 -0.17915 -0.15772 -0.05017 -0.02385 0.03200 0.06450 0.06935 0.08157 0.09409 0.10098 0.10413 0.11368 0.12460 0.12585 0.13329 0.13742 0.14041 0.14078 0.14829 0.16219 0.16614 0.17632 0.17937 0.18304 0.18522 0.18923 0.20153 0.20540 0.21027 0.21505 0.21841 0.22308 0.23556 0.24207 0.24651 0.25461 0.28752 0.28954 0.29328 0.30735 0.31407 0.32413 0.32525 0.32832 0.33576 0.34032 0.35263 0.35321 0.35368 0.35627 0.37521 0.37787 0.38625 0.39471 0.40277 0.41198 0.41720 0.41886 0.43126 0.43673 0.44730 0.45127 0.46319 0.48330 0.49536 0.51528 0.51843 0.54256 0.56456 0.57563 0.59331 0.64262 0.65478 0.66618 0.67313 0.68711 0.69515 0.72570 0.74429 0.76118 0.80237 0.83970 0.85859 0.87884 0.88815 0.90551 0.91551 0.93740 0.95110 0.96401 0.98377 0.99172 1.01496 1.02146 1.02729 1.04876 1.05294 1.06158 1.08190 1.09723 1.10048 1.11254 1.12181 1.13248 1.13598 1.14136 1.18994 1.21953 1.24813 1.30950 1.31846 1.36641 1.41008 1.47747 1.53148 1.55608 1.70311 22.30716 22.50019 22.52458 22.54306 22.55587 22.56833 22.58951 22.61402 22.63271 22.68994 22.76053 22.80084 31.55187 31.56282 41.52752 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 O N N 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 H H H -0.274376 -0.151874 -0.063777 0.411256 0.452213 -0.359524 -0.342543 -0.405363 -0.406555 -0.646730 -0.646780 -0.336646 -0.441000 -0.244533 -0.492553 0.234509 0.234345 0.221005 0.266799 0.234953 0.215916 0.234793 0.235611 0.235691 0.215446 0.198059 0.186669 0.213205 0.203767 0.186923 0.196155 0.230356 0.204586 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 O N N C C C C C C C C C C C C -0.274376 -0.151874 -0.063777 0.411256 0.452213 -0.125016 -0.108198 -0.184357 -0.139757 0.038931 0.039967 -0.138587 -0.041126 0.146156 0.138544 0.00000 1.05948877e+00 2.21537493e-01 4.90976639e-01 2.73443323e+02 1.79867046e+01 1.30451030e+02 2.10765250e+01 -1.39567135e+01 1.07133778e+02 -5.4981 -0.0006 -0.0001 0.0002 1.7851 9.7981 21.7050 28.7542 54.2402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3180 28.7480 54.2035 73.4439 82.0315 90.8689 100.6194 145.4193 157.9419 196.9637 218.1403 232.7503 250.4211 258.1599 293.0960 340.4848 386.4882 394.7402 427.5762 442.0928 480.0864 511.6919 545.4691 574.3445 633.2677 721.5438 740.2704 802.0030 807.3142 827.6576 845.4783 887.1391 937.6259 942.0366 966.8258 983.9536 996.4692 1007.3517 1043.9914 1057.0404 1066.0427 1089.0502 1108.3110 1110.0341 1116.2224 1127.5691 1155.4949 1164.6383 1190.5060 1202.4525 1246.7574 1253.8472 1260.9829 1315.3715 1335.3496 1360.1184 1363.7493 1369.1112 1395.5190 1428.8995 1433.4655 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