Gaussian 09 GINC-KIMIK2034 CBGUSER 000243768 EM64L-G09RevD.01 20-Jan-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 247.5676999999999 0 1 AuxInfo=1/0/N:15,17,16,12,14,13,8,11,7,9,10,1,6,5,2,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30ClOOOOO1C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5s7;s3s9;s4s10;s8s11;s6s7;s1s13;s2;s3;s4;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27822.inp" -scrdir="/scratch/" chk=000243768.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 000243768 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 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 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 14 8 15 10 16 11 17 9 21 13 8 9 13 12 10 11 12 18 14 19 20 22 23 24 25 26 27 28 29 30 1.7705 1.3572 1.4502 1.3888 1.4561 1.362 1.4546 1.364 1.0172 1.2084 1.4129 1.4148 1.4812 1.4164 1.4035 1.4187 1.3927 1.0869 1.5188 1.1068 1.1149 1.101 1.0924 1.0977 1.0964 1.0911 1.0951 1.0945 1.0937 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 9 8 8 9 2 2 7 5 5 7 3 3 9 4 4 10 8 8 11 6 6 7 1 1 1 13 13 19 2 2 2 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 21 9 13 13 7 12 12 7 10 10 9 11 11 10 12 12 11 18 18 7 14 14 13 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 122.164 113.4956 117.8369 109.931 115.9415 125.4897 118.4256 128.6435 109.102 122.1952 118.1268 118.7555 123.1072 115.215 125.4024 119.1322 114.7456 125.7358 119.4894 120.0938 117.6919 122.2127 123.8143 121.6489 114.5354 109.653 108.9564 109.1517 112.2133 109.7562 107.0371 109.8278 110.8529 101.3105 111.8884 111.1628 111.3262 109.3348 110.5378 102.009 111.4615 111.1014 111.9957 110.1684 110.1912 101.4789 112.0411 111.0635 111.4172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 16 16 10 10 10 17 17 11 11 11 21 21 9 9 13 13 8 8 13 13 8 8 9 9 2 2 7 7 5 5 7 7 3 3 9 9 4 4 10 10 6 6 6 7 7 7 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 15 15 15 10 10 16 16 16 11 11 17 17 17 9 9 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 7 12 22 23 24 9 11 25 26 27 10 12 28 29 30 7 10 2 12 2 12 5 10 5 10 6 14 6 14 11 18 11 18 3 11 3 11 4 12 4 12 8 18 8 18 1 19 20 1 19 20 2.1132 179.3221 67.2333 -56.9208 -175.1542 119.2987 -66.531 63.0229 -60.0369 -179.2854 -178.6715 3.3147 60.5294 -63.5982 178.2579 -175.6462 3.2116 175.2546 -1.6285 -9.1845 173.9325 -179.0966 2.0988 5.0127 -173.7919 -48.3735 132.0546 127.0873 -52.4847 -177.5127 2.9356 -0.0887 -179.6403 -5.0721 -179.6333 173.7253 -0.8359 6.8927 -174.9594 -179.1461 -0.9983 179.3695 -1.0998 1.4418 -179.0275 21.6593 142.8865 -98.2359 -158.7584 -37.5312 81.3463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 180 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 30 30 30 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= 44351 LenC2= 7840 LenP2D= 25575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00001 0.00628 0.00957 0.01012 0.01313 0.01761 0.01918 0.01949 0.01976 0.02029 0.02044 0.02074 0.02139 0.02176 0.02567 0.03384 0.04023 0.05627 0.06316 0.07311 0.09977 0.10124 0.10344 0.10510 0.10620 0.10673 0.14175 0.14708 0.15852 0.15966 0.15989 0.16000 0.16033 0.16059 0.16275 0.16324 0.16546 0.17035 0.18580 0.20717 0.21754 0.22945 0.23458 0.24579 0.24940 0.25130 0.25382 0.25600 0.26181 0.27020 0.29786 0.30926 0.32274 0.32405 0.33209 0.33636 0.33887 0.34005 0.34082 0.34237 0.34332 0.34467 0.34659 0.35077 0.35355 0.35584 0.37118 0.38030 0.38464 0.39608 0.40428 0.42769 0.44259 0.44431 0.45178 0.47376 0.48442 0.51052 0.56145 0.61631 0.94075 1.10512 6.36457 RFO could not converge Lambda in 999 iterations. 1 2 0.00023723 0.00000005 0.00000003 0.00000000 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 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 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 3.55181 2.62962 2.78296 2.67851 2.80229 2.63983 2.77767 2.64335 1.89203 2.38910 2.71811 2.70277 2.82091 2.67829 2.66675 2.68280 2.66221 2.06349 2.90808 2.07271 2.07938 2.08053 2.09093 2.08080 2.08118 2.09121 2.07952 2.08930 2.09045 2.07758 2.14080 2.03368 2.04983 1.85566 2.02093 2.15539 2.09563 2.21156 1.95551 2.11570 2.09050 2.03995 2.15055 1.99786 2.19490 2.08310 2.03082 2.17358 2.07858 2.11378 2.03895 2.13002 2.12078 2.10384 2.05844 1.93069 1.86032 1.85256 1.97099 1.93279 1.91146 1.92459 1.93860 1.82360 1.90888 1.94371 1.92356 1.91653 1.92770 1.83579 1.92522 1.93107 1.92581 1.93451 1.93877 1.83243 1.91787 1.92043 1.91833 -0.43204 2.67858 1.55143 -0.56767 -2.64135 2.23509 -1.03798 1.12190 -1.00514 -3.08297 -3.07749 0.08584 1.00222 -1.13524 3.07523 -3.02984 0.04305 3.03535 -0.07267 -0.26705 2.90811 3.12342 0.05509 0.13674 -2.93159 -0.51007 2.64859 2.46415 -0.66037 -3.09172 0.01878 0.02084 3.13134 -0.03559 -3.05482 3.03471 0.01549 0.08745 -3.07463 3.09170 -0.07038 -3.11091 0.06341 0.05297 -3.05590 0.63410 2.71742 -1.41487 -2.52439 -0.44107 1.70982 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00003 0.00019 -0.00004 0.00000 0.00002 0.00001 0.00003 0.00004 0.00001 0.00002 0.00008 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00008 0.00004 -0.00006 -0.00001 0.00003 -0.00003 0.00000 -0.00008 0.00008 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00012 0.00000 0.00002 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00005 -0.00001 0.00000 0.00003 -0.00006 -0.00006 0.00004 0.00002 -0.00008 0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00004 0.00003 -0.00006 0.00000 -0.00004 -0.00003 0.00006 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00008 0.00011 0.00023 0.00025 0.00023 0.00005 0.00001 -0.00006 -0.00007 -0.00007 -0.00008 -0.00011 0.00004 0.00004 0.00003 0.00010 0.00000 0.00002 -0.00002 -0.00017 -0.00021 -0.00009 0.00000 0.00008 0.00018 -0.00017 -0.00028 -0.00036 -0.00047 -0.00001 -0.00002 0.00002 0.00000 0.00007 0.00010 -0.00003 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00005 0.00000 0.00007 0.00006 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 0.00002 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00005 -0.00001 0.00000 0.00003 -0.00006 -0.00006 0.00004 0.00002 -0.00008 0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00004 0.00003 -0.00006 0.00000 -0.00004 -0.00003 0.00006 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00008 0.00011 0.00023 0.00025 0.00023 0.00005 0.00001 -0.00006 -0.00007 -0.00007 -0.00008 -0.00011 0.00004 0.00004 0.00003 0.00010 0.00000 0.00002 -0.00002 -0.00017 -0.00021 -0.00009 0.00000 0.00008 0.00018 -0.00017 -0.00028 -0.00036 -0.00047 -0.00001 -0.00002 0.00002 0.00000 0.00007 0.00010 -0.00003 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00005 0.00000 0.00007 0.00006 0.00011 3.55193 2.62962 2.78298 2.67852 2.80234 2.63983 2.77768 2.64335 1.89200 2.38906 2.71806 2.70277 2.82089 2.67829 2.66675 2.68283 2.66221 2.06349 2.90811 2.07272 2.07939 2.08053 2.09092 2.08081 2.08118 2.09121 2.07952 2.08930 2.09045 2.07758 2.14073 2.03367 2.04988 1.85565 2.02093 2.15542 2.09558 2.21150 1.95555 2.11572 2.09042 2.04001 2.15056 1.99787 2.19489 2.08309 2.03081 2.17360 2.07858 2.11377 2.03892 2.13006 2.12081 2.10387 2.05838 1.93069 1.86028 1.85253 1.97105 1.93278 1.91147 1.92456 1.93862 1.82364 1.90886 1.94371 1.92355 1.91653 1.92768 1.83578 1.92525 1.93107 1.92582 1.93450 1.93877 1.83244 1.91787 1.92042 1.91833 -0.43196 2.67869 1.55165 -0.56742 -2.64112 2.23515 -1.03797 1.12184 -1.00521 -3.08304 -3.07757 0.08573 1.00225 -1.13521 3.07526 -3.02974 0.04305 3.03537 -0.07269 -0.26722 2.90791 3.12333 0.05510 0.13682 -2.93141 -0.51024 2.64831 2.46379 -0.66084 -3.09173 0.01876 0.02086 3.13135 -0.03552 -3.05471 3.03468 0.01549 0.08746 -3.07459 3.09168 -0.07037 -3.11090 0.06345 0.05295 -3.05589 0.63406 2.71737 -1.41487 -2.52432 -0.44101 1.70994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000028 0.000945 0.000237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.290197e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 14 8 15 10 16 11 17 9 21 13 8 9 13 12 10 11 12 18 14 19 20 22 23 24 25 26 27 28 29 30 1.8795 1.3915 1.4727 1.4174 1.4829 1.3969 1.4699 1.3988 1.0012 1.2643 1.4384 1.4302 1.4928 1.4173 1.4112 1.4197 1.4088 1.092 1.5389 1.0968 1.1004 1.101 1.1065 1.1011 1.1013 1.1066 1.1004 1.1056 1.1062 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 11 9 8 8 9 2 2 7 5 5 7 3 3 9 4 4 10 8 8 11 6 6 7 1 1 1 13 13 19 2 2 2 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 21 9 13 13 7 12 12 7 10 10 9 11 11 10 12 12 11 18 18 7 14 14 13 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 122.6587 116.5212 117.4464 106.3216 115.7909 123.4948 120.0709 126.7132 112.0423 121.2206 119.7767 116.8804 123.2177 114.4689 125.7584 119.3528 116.3577 124.5368 119.0941 121.1106 116.8232 122.0413 121.5116 120.5411 117.9399 110.6201 106.5885 106.1439 112.9293 110.7404 109.5189 110.2708 111.0733 104.4848 109.3707 111.3662 110.212 109.8092 110.4493 105.183 110.3071 110.6424 110.3405 110.8391 111.0835 104.9904 109.8857 110.0328 109.9119 -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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 15 15 8 8 8 16 16 10 10 10 17 17 11 11 11 21 21 9 9 13 13 8 8 13 13 8 8 9 9 2 2 7 7 5 5 7 7 3 3 9 9 4 4 10 10 6 6 6 7 7 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 8 8 15 15 15 10 10 16 16 16 11 11 17 17 17 9 9 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 7 12 22 23 24 9 11 25 26 27 10 12 28 29 30 7 10 2 12 2 12 5 10 5 10 6 14 6 14 11 18 11 18 3 11 3 11 4 12 4 12 8 18 8 18 1 19 20 1 19 -24.754 153.4713 88.8902 -32.5249 -151.3382 128.0614 -59.472 64.2801 -57.5904 -176.6412 -176.327 4.9183 57.4227 -65.0446 176.1978 -173.5968 2.4664 173.9127 -4.1638 -15.3008 166.6227 178.9588 3.1565 7.8345 -167.9678 -29.2251 151.7531 141.1855 -37.8363 -177.1426 1.0762 1.1939 179.4127 -2.0391 -175.028 173.8763 0.8874 5.0105 -176.1635 177.1416 -4.0324 -178.2421 3.6331 3.0348 -175.0899 36.3312 155.6967 -81.066 -144.6371 -25.2716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.5676999999999 AuxInfo=1/0/N:15,17,16,12,14,13,8,11,7,9,10,1,6,5,2,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30ClOOOOO1C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5s7;s3s9;s4s10;s8s11;s6s7;s1s13;s2;s3;s4;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.241815 0.000000 6.935401 5.527098 0.000000 8.150489 4.710492 2.799029 0.000000 4.431737 4.865073 2.654249 4.723528 0.000000 2.864183 3.294021 5.747469 6.441373 3.749471 0.000000 4.029060 2.496630 3.688540 4.225343 2.383632 2.376192 0.000000 5.035530 1.357226 4.182346 3.719477 3.643872 3.105011 1.412856 0.000000 4.751075 3.704196 2.357855 3.633996 1.363981 3.472116 1.414831 2.397250 0.000000 6.123889 4.141252 1.388841 2.342158 2.381620 4.704538 2.478056 2.801454 1.403494 0.000000 6.821627 3.568235 2.494915 1.362050 3.673374 5.097263 2.867523 2.433920 2.433369 1.418724 0.000000 6.356446 2.259769 3.734503 2.451615 4.151571 4.445277 2.476880 1.416428 2.787653 2.428480 1.392662 0.000000 2.692648 3.128981 4.830045 5.697854 2.766885 1.208393 1.481196 2.572934 2.488134 3.802064 4.343081 3.864149 0.000000 1.770517 4.327856 5.173520 6.481219 2.738874 2.386016 2.523713 3.736197 3.020212 4.384488 5.182422 4.915704 1.518820 0.000000 4.444387 1.450197 6.534735 6.088154 5.315680 2.733843 3.014385 2.457784 4.412069 5.184620 4.867556 3.647858 2.923650 4.016133 0.000000 7.749064 6.317395 1.456062 2.982967 3.660264 6.884561 4.676612 5.033626 3.412582 2.379379 3.111498 4.406563 5.855869 5.990456 7.388817 0.000000 9.090107 4.924028 4.251220 1.454561 6.044462 7.219420 5.138215 4.275099 4.844624 3.684026 2.412712 2.859745 6.601405 7.516503 6.372014 4.333138 0.000000 7.144998 2.387910 4.657061 2.773852 5.237405 5.158059 3.436389 2.149051 3.873438 3.431139 2.175904 1.086878 4.718340 5.824051 3.834157 5.196555 2.591982 0.000000 2.373341 4.335272 5.047971 6.228037 2.912382 3.224995 2.681422 3.727301 3.053666 4.255236 4.994101 4.768977 2.191512 1.106759 4.176187 5.620048 7.242826 5.647373 0.000000 2.381773 5.139140 4.837633 6.592714 2.211214 2.977897 2.965626 4.336764 2.983027 4.324995 5.367238 5.365421 2.166678 1.114877 4.974715 5.690719 7.769557 6.364366 1.786312 0.000000 5.359475 5.652601 2.104432 4.625936 1.017235 4.723755 3.241076 4.356607 1.959890 2.402391 3.815527 4.592231 3.775094 3.696103 6.236612 3.040822 6.037917 5.667656 3.771049 3.042865 0.000000 4.296847 2.097259 6.658312 6.442992 5.265911 2.116400 3.108465 2.820421 4.490567 5.371257 5.189172 4.066729 2.731530 3.988329 1.101018 7.681431 6.806634 4.347849 4.428893 4.837760 6.202353 0.000000 3.649607 2.103376 6.538005 6.385596 5.057339 2.681346 2.961838 2.764678 4.318985 5.238435 5.119819 4.038835 2.627300 3.349205 1.092378 7.294372 6.811212 4.377127 3.375599 4.407062 6.014878 1.817219 0.000000 5.310225 1.983043 7.432307 6.659567 6.378357 3.750243 4.042998 3.262781 5.411257 6.055711 5.547983 4.220961 4.016712 5.044667 1.097709 8.217853 6.723850 4.133082 5.128903 6.038634 7.279215 1.813797 1.808435 0.000000 8.408495 6.277030 2.092685 2.309389 4.471720 7.337951 5.030323 5.083516 3.931658 2.669668 2.870982 4.184422 6.353675 6.651477 7.485986 1.096402 3.490160 4.786523 6.239447 6.488613 3.976204 7.855298 7.489117 8.210262 0.000000 7.252456 6.246770 2.103650 3.568463 3.519290 6.757477 4.561955 5.011427 3.380301 2.662822 3.458230 4.565238 5.635408 5.542217 7.211139 1.091103 4.859347 5.384687 5.013047 5.286252 3.017628 7.593031 6.964209 8.043185 1.807758 0.000000 8.408708 7.312861 1.995706 3.819165 4.158004 7.615040 5.531396 5.999382 4.179921 3.241114 4.064216 5.399039 6.612926 6.668542 8.352293 1.095081 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.74381 1.22406 0.97385 1.01155 1.08291 0.92026 1.78345 1.80185 1.80340 0.22876 0.22754 0.22736 0.67955 0.91050 0.93098 0.54952 0.93809 0.96650 1.13224 0.85942 0.94207 0.88310 1.08043 1.08712 1.29585 0.23098 0.27137 0.46454 1.13228 0.85946 0.93704 0.91131 1.24378 1.07912 1.12537 0.37727 0.29195 0.34570 1.13225 0.85941 0.94078 0.89209 1.01352 1.14184 1.30421 0.19317 0.31251 0.47331 1.13224 0.85951 0.94113 0.89988 1.18102 0.99115 1.30457 0.40997 0.21865 0.51856 1.13246 0.85917 0.97446 0.85724 1.29344 1.05719 1.05299 0.36377 0.31506 0.25750 1.17413 0.81394 0.73805 0.40474 0.89854 0.89284 0.89296 -0.03756 -0.10720 0.27734 1.17440 0.81376 0.77288 0.33233 0.93026 0.80950 0.80936 -0.04816 -0.02762 0.18611 1.17435 0.81380 0.76895 0.34401 0.91732 0.82304 0.82571 0.02676 -0.03756 0.20069 1.17417 0.81396 0.74695 0.32629 0.89651 0.79475 0.92406 0.07522 0.05766 0.24098 1.17437 0.81387 0.77571 0.27211 0.77588 0.96948 0.82193 -0.04528 -0.09288 0.19825 1.17418 0.81405 0.73577 0.56087 0.89823 0.92734 0.85941 0.16443 0.13667 0.29679 1.17450 0.81374 0.78800 0.30968 0.91780 0.77998 0.81258 0.07421 0.08520 0.06069 1.17430 0.81403 0.72875 0.81909 0.75093 0.96320 0.95183 0.04990 0.21978 0.24930 1.17433 0.81422 0.75248 0.69709 0.69944 0.95881 0.99033 0.05347 0.20013 0.20314 1.17434 0.81425 0.75036 0.68392 0.90850 0.96037 0.77734 0.15878 0.19951 0.09966 1.17433 0.81425 0.75234 0.68603 0.87469 0.79378 0.97909 0.16895 0.10357 0.18523 0.51177 0.21471 0.50595 0.21846 0.49289 0.18310 0.45382 0.15624 0.50635 0.21464 0.51858 0.25729 0.51611 0.25510 0.51159 0.22427 0.51922 0.26459 0.51673 0.25128 0.51519 0.24882 0.51619 0.25458 0.51386 0.24156 -5.6251 0.1441 -3.2935 6.5200 -109.9499 -93.5196 -109.0687 2.5450 -0.3443 -2.3442 -5.7705 10.6598 -4.8893 2.5450 -0.3443 -2.3442 -241.0728 59.5203 -5.5521 -33.2400 -15.4262 -23.5542 -39.7032 20.9976 -7.3375 12.0511 -4700.7217 -1590.2719 -297.5917 220.4530 -73.8596 57.2811 77.9559 -106.8196 100.0693 -956.2727 -847.0331 -343.1689 30.2633 -3.5247 50.1461 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 0 247.5676999999999 AuxInfo=1/0/N:15,17,16,12,14,13,8,11,7,9,10,1,6,5,2,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30ClOOOOO1C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5s7;s3s9;s4s10;s8s11;s6s7;s1s13;s2;s3;s4;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.330856 0.000000 7.048656 5.625347 0.000000 8.340026 4.811621 2.871876 0.000000 4.562678 4.962469 2.631441 4.783790 0.000000 3.045983 3.059472 5.907305 6.453173 4.026926 0.000000 4.126589 2.529487 3.728822 4.285155 2.447318 2.408212 0.000000 5.162261 1.391533 4.241453 3.767077 3.723182 3.005107 1.438360 0.000000 4.854621 3.758483 2.378540 3.690103 1.398803 3.607041 1.430245 2.429941 0.000000 6.244624 4.211227 1.417406 2.393299 2.394383 4.796378 2.499683 2.832269 1.411183 0.000000 6.962067 3.652560 2.525136 1.396937 3.697163 5.090904 2.890956 2.461031 2.443564 1.419674 0.000000 6.487932 2.329242 3.777071 2.483451 4.194734 4.348643 2.488153 1.417288 2.797770 2.438265 1.408781 0.000000 2.817460 3.112584 4.887695 5.754242 2.879040 1.264257 1.492760 2.582061 2.532493 3.841364 4.365859 3.864608 0.000000 1.879538 4.505549 5.198177 6.661388 2.706472 2.437994 2.597920 3.899445 3.051217 4.457388 5.314087 5.074065 1.538889 0.000000 4.522880 1.472681 6.600939 6.141311 5.434808 2.799962 3.090148 2.513340 4.467484 5.223847 4.910999 3.683187 3.054393 4.218058 0.000000 8.063348 6.490280 1.482908 3.016441 3.796574 7.146528 4.831849 5.167562 3.550920 2.466811 3.161987 4.488287 6.067586 6.284589 7.464038 0.000000 9.268516 4.996876 4.337512 1.469879 6.104318 7.131992 5.177492 4.293872 4.891556 3.734593 2.450471 2.878658 6.621208 7.707458 6.400211 4.394614 0.000000 7.279976 2.452698 4.703744 2.789934 5.285789 5.017533 3.451348 2.144234 3.887994 3.443492 2.193005 1.091951 4.717291 6.006399 3.854808 5.253673 2.593893 0.000000 2.431628 4.758294 4.812929 6.413228 2.431382 3.319036 2.730537 4.020161 2.868249 4.176851 5.125691 5.040353 2.210522 1.096829 4.532068 5.705510 7.533181 6.000379 0.000000 2.427669 5.283629 5.200819 6.979800 2.599713 2.916612 3.174989 4.557445 3.315664 4.684291 5.692546 5.628728 2.185936 1.100363 5.134832 6.385014 8.109569 6.615962 1.794528 0.000000 5.507899 5.686325 2.007566 4.597747 1.001220 4.970299 3.247993 4.362771 1.935525 2.337747 3.750513 4.550762 3.853413 3.675563 6.294951 3.115713 6.011625 5.628539 3.312018 3.456481 0.000000 4.112905 2.122355 7.002386 6.768798 5.562545 2.166027 3.323166 3.029599 4.752994 5.669115 5.488964 4.315152 2.845811 4.014698 1.100967 8.018824 7.082768 4.567423 4.576389 4.820410 6.479600 0.000000 3.897565 2.136557 6.348110 6.216418 5.005421 2.924678 2.909035 2.696430 4.178334 5.042424 4.942422 3.899833 2.812293 3.653277 1.106473 7.123515 6.652807 4.249048 3.775838 4.681809 5.883081 1.801252 0.000000 5.404126 2.047543 7.450599 6.663949 6.466497 3.833068 4.105307 3.308478 5.435028 6.051741 5.554526 4.236655 4.154161 5.269297 1.101113 8.206762 6.713043 4.139231 5.526578 6.212761 7.295744 1.818769 1.810691 0.000000 8.771333 6.504652 2.125749 2.353643 4.612554 7.568146 5.217689 5.259161 4.089027 2.781516 2.963147 4.314432 6.579748 7.002288 7.612777 1.101310 3.571235 4.891784 6.480324 7.173486 4.024043 8.236303 7.382422 8.256288 0.000000 7.710203 6.408086 2.137826 3.518559 3.798391 7.115494 4.773867 5.148133 3.584824 2.745218 3.457262 4.604711 5.963033 6.043525 7.229480 1.106621 4.827728 5.369835 5.312863 6.270501 3.256091 7.858463 6.750437 7.936515 1.812022 0.000000 8.658923 7.492696 2.065124 3.926588 4.249647 7.891513 5.672519 6.140560 4.303602 3.347371 4.157063 5.509959 6.797145 6.865123 8.443621 1.100433 5.271252 6.292411 6.280615 6.818642 3.389791 8.937012 8.081434 9.229567 1.810614 1.811670 0.000000 9.239395 4.723957 4.787765 2.130531 6.302288 6.828114 5.150707 4.165813 5.052224 4.056396 2.740526 2.840135 6.497334 7.723925 6.183728 5.128691 1.105609 2.414112 7.706291 8.090830 6.299525 6.753479 6.606421 6.481824 4.403706 5.636778 5.975835 0.000000 9.237620 4.758992 4.891215 2.134036 6.445658 7.222138 5.281027 4.250934 5.165855 4.132343 2.798407 2.884714 6.716418 7.803232 6.073041 4.827939 1.106220 2.360030 7.568408 8.340507 6.450945 6.879599 6.291599 6.243270 4.038568 5.026917 5.794126 1.810557 0.000000 10.253846 6.096082 4.750608 2.050665 6.826029 8.159870 6.157705 5.360336 5.716631 4.441312 3.323102 3.949211 7.612349 8.636052 7.497510 4.572555 1.099410 3.687787 8.417300 8.978552 6.596541 8.178572 7.727478 7.798510 3.590266 5.103767 5.303554 1.806611 1.805778 0.000000 0.6726006 0.2510095 0.1911905 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 44351 LenC2= 7799 LenP2D= 25316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1261.75868322996 -1261.75761039090 0.001072839063 -1261.91935962927 -0.161749238371 -1261.94846199925 -0.029102369987 -1261.99445450258 -0.045992503324 -1261.99681077248 -0.002356269907 -1261.99699945720 -0.000188684719 -1261.99706756660 -0.000068109393 -1261.99707150442 -0.000003937828 -1261.99700265409 0.000068850335 -1261.99700284383 -0.000000189744 -1261.99700286837 -0.000000024540 -1261.99700317607 -0.000000307699 -1261.99700319556 -0.000000019484 -1261.99700319667 -0.000000001109 -1261.99700319677 -0.000000000101 -1261.99700319683 -0.000000000061 -1261.99700320 17 1.258169628602e+03 -5.724773541419e+03 1.827875768158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21309095e+00 5.66896680e-02 -1.29577237e+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 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041825866 -0.006103904 -0.003877806 0.006218033 -0.017537643 0.000994549 0.001147690 0.006948527 0.007980090 -0.016416097 0.006021515 -0.000138729 0.002913678 0.039170767 0.002637235 0.033453918 -0.036644992 0.059438553 -0.005254071 -0.002679476 -0.000161845 -0.018414587 0.004988003 0.001775420 -0.013202473 -0.011952156 -0.004823935 0.014200825 -0.014123915 0.005176624 0.015011567 0.008919955 -0.000311653 -0.002062770 0.003948789 0.000603373 -0.031594092 0.036285100 -0.047012980 -0.022026987 0.022749570 -0.007389325 -0.004089831 -0.016557878 0.005941737 -0.011079159 0.009685607 0.005308813 -0.007534339 0.011496297 0.000253216 0.000003954 -0.003134682 -0.000968609 -0.000345199 -0.001189641 0.003842148 0.000558871 -0.009193880 -0.001661454 0.006560083 -0.015414947 0.001430756 0.004486159 -0.000586284 -0.002563296 0.007131468 0.002385846 -0.004347694 0.007315928 -0.002342544 -0.001434854 -0.003353566 -0.000538523 -0.003141968 0.004277614 0.000934229 -0.009310277 -0.004592193 0.004763229 -0.007299158 -0.000645928 -0.006113803 0.004303711 -0.000171101 -0.006898285 -0.004796372 -0.004323265 -0.007284882 -0.000446269 0.059438553 0.014504665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1262.01950280576 -1262.01950318980 -0.000000384040 -1262.01940100797 0.000102181833 -1262.01939986277 0.000001145199 -1262.01940148746 -0.000001624692 -1262.01940152406 -0.000000036599 -1262.01940153143 -0.000000007375 -1262.01940153155 -0.000000000121 -1262.01940153160 -0.000000000045 -1262.01940153159 0.000000000013 -1262.01940153 10 1.257087718893e+03 -5.674168555836e+03 1.803288249091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V 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 -100.679133 -18.817781 -18.807956 -18.805478 -18.798210 -18.756679 -9.998688 -9.990910 -9.989112 -9.988876 -9.970250 -9.968219 -9.955326 -9.949179 -9.941970 -9.931017 -9.914987 -9.157720 -6.983874 -6.969705 -6.969388 -1.001390 -0.991206 -0.974602 -0.963039 -0.952569 -0.792997 -0.760170 -0.717906 -0.702950 -0.673763 -0.651634 -0.637616 -0.617534 -0.573886 -0.560516 -0.514260 -0.511408 -0.486025 -0.466436 -0.463363 -0.440889 -0.436059 -0.421682 -0.419901 -0.413476 -0.407263 -0.404424 -0.401681 -0.387111 -0.375016 -0.372802 -0.359945 -0.356851 -0.333196 -0.329034 -0.325727 -0.317283 -0.309971 -0.300040 -0.276860 -0.264821 -0.248654 -0.242233 -0.240164 -0.214041 -0.206684 -0.191049 -0.093101 -0.038207 -0.034208 0.000267 0.009775 0.033393 0.040594 0.071486 0.078003 0.087995 0.094664 0.103510 0.114880 0.116402 0.134626 0.142385 0.152423 0.154063 0.157142 0.161415 0.166221 0.171806 0.181106 0.185686 0.189786 0.202293 0.212107 0.215643 0.222046 0.228996 0.241423 0.245536 0.254554 0.261041 0.277464 0.281633 0.286506 0.288103 0.291986 0.300582 0.309018 0.331269 0.338295 0.345485 0.361065 0.361595 0.379185 0.380777 0.399709 0.402620 0.405371 0.416005 0.434051 0.437466 0.443629 0.445361 0.463370 0.493204 0.500819 0.529288 0.545744 0.552263 0.564843 0.576167 0.601650 0.621269 0.635711 0.647728 0.684572 0.699463 0.708427 0.719737 0.749692 0.756327 0.761208 0.769962 0.787689 0.813145 0.828528 0.853483 0.858164 0.866101 0.886998 0.890001 0.898740 0.903132 0.939336 0.946491 0.972079 0.998831 1.025212 1.030870 1.039331 1.054081 1.060218 1.070890 1.088442 1.101391 1.105895 1.112219 1.119370 1.130084 1.146238 1.168297 1.177337 1.191599 1.215577 1.255216 1.324169 1.379540 1.660307 1.681782 1.743975 1.786597 1.807977 5.913399 5.924785 5.934896 8.719568 22.246970 22.493276 22.505077 22.509170 22.530483 22.555491 22.581843 22.598731 22.677763 22.693074 22.779211 41.495241 41.531535 41.540716 41.549265 41.567280 217.599103 137.017114 29.116378 29.117993 29.116534 29.116421 29.116628 15.956155 15.955748 15.954813 15.956643 15.953966 15.958195 15.958514 15.955830 15.958128 15.953147 15.952612 21.398490 20.479360 20.497731 20.498247 2.428046 2.554413 2.528606 2.679500 2.648487 1.680796 2.470445 1.825165 1.791353 1.698044 1.655010 2.012740 1.804138 1.761585 1.770072 1.715403 1.682472 1.626521 1.781089 1.620989 1.644830 1.197767 1.484918 1.295901 1.234187 1.290227 1.334815 1.333027 1.344002 1.607221 1.363506 1.942879 1.959631 1.590639 1.740998 2.043945 2.188110 1.891729 2.114617 2.105004 2.196446 2.307592 2.231736 2.256051 1.867738 2.284079 1.968744 2.104148 1.843251 2.084393 2.128693 2.293361 1.922594 2.120902 1.643333 1.563480 1.784992 1.546603 1.675601 1.534324 1.324027 1.588627 1.598138 1.353011 1.389077 1.876309 1.228370 1.599090 1.285004 1.138522 1.988475 1.668473 1.391134 2.126077 1.926655 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1.257087718893D+03 PT7050.100S 2018-01-20T09:55:09.000+01:00 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 Cl O O O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.003960 -0.247123 -0.303281 -0.263107 -0.456676 -0.163290 0.052210 0.247175 0.142930 -0.050543 0.336545 -0.567739 0.183612 -0.721101 -0.543460 -0.527043 -0.532276 0.273522 0.275599 0.324012 0.389945 0.279006 0.224129 0.228787 0.264137 0.216198 0.231991 0.235994 0.229221 0.244586 0.00000 -18.75668 -9.99869 -9.99091 -9.98911 -9.98888 -9.97025 -9.96822 -9.95533 -9.94918 -9.94197 -9.93102 -9.91499 -9.15772 -6.98387 -6.96971 -6.96939 -1.00139 -0.99121 -0.97460 -0.96304 -0.95257 -0.79300 -0.76017 -0.71791 -0.70295 -0.67376 -0.65163 -0.63762 -0.61753 -0.57389 -0.56052 -0.51426 -0.51141 -0.48602 -0.46644 -0.46336 -0.44089 -0.43606 -0.42168 -0.41990 -0.41348 -0.40726 -0.40442 -0.40168 -0.38711 -0.37502 -0.37280 -0.35994 -0.35685 -0.33320 -0.32903 -0.32573 -0.31728 -0.30997 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.74383 1.22403 0.97416 1.01181 1.08327 0.92813 1.78398 1.80054 1.80280 0.22929 0.22793 0.22778 0.67873 0.89037 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1.17444 0.81398 0.73275 0.82604 0.72012 0.91356 0.96895 0.07912 0.16582 0.26348 1.17437 0.81430 0.75065 0.69886 0.72832 0.94688 0.95370 0.08042 0.19074 0.19029 1.17439 0.81430 0.74928 0.69237 0.87164 0.96735 0.78350 0.14782 0.20288 0.10991 1.17435 0.81430 0.74951 0.69179 0.87883 0.78526 0.96891 0.17428 0.10586 0.18793 0.50899 0.22062 0.50820 0.20663 0.50313 0.20028 0.46177 0.14722 0.50589 0.20808 0.51166 0.26920 0.51406 0.25621 0.50920 0.22455 0.51220 0.27035 0.51368 0.25226 0.51052 0.25168 0.51159 0.26155 0.51263 0.24058 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 Cl O O O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.059241 -0.263142 -0.332188 -0.273226 -0.449115 -0.205821 0.078357 0.250620 0.091524 0.007049 0.335682 -0.546888 0.190353 -0.658252 -0.528538 -0.513439 -0.531007 0.270391 0.285169 0.296586 0.391009 0.286030 0.219137 0.229724 0.266250 0.217452 0.234064 0.237806 0.226861 0.246793 0.00000 -2.57089104e+00 1.85359612e-01 -1.40782994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5346 0.4711 -3.5783 7.4650 -108.7951 -94.7091 -109.1546 3.7988 -1.3589 0.4634 -4.5755 9.5105 -4.9350 3.7988 -1.3589 0.4634 -264.0088 57.3600 -13.6960 -38.6117 -9.2102 -22.0707 -45.6339 28.9004 -21.4170 23.1749 -4887.2067 -1645.8646 -326.1567 249.1333 -159.7886 65.0410 132.1299 -163.8249 135.7184 -979.0760 -876.3133 -353.8925 41.2620 -27.0939 55.6152 0 -1262.0194015 6.555E-9 3.302E-5 -3.4017759,7.0708153,-3.6690394,2.8243504,-1.0103136,0.3445633 C01 [X(C11H13Cl1O5)] -2.570891 0.1853596 -1.4078299 @ 0.000013381 -0.000034374 0.000003035 -0.000014579 -0.000021707 -0.000060982 0.000001189 -0.000012953 -0.000012798 0.000021959 -0.000002976 -0.000010872 0.000010237 -0.000012555 0.000003441 0.000065622 -0.000099289 0.000160712 -0.000018355 -0.000046056 -0.000058768 0.000006428 -0.000003042 0.000024844 0.000004523 0.000054238 0.000017243 -0.000006696 0.000019721 0.000005548 -0.000033149 -0.000002562 -0.000015666 -0.000014975 0.000016170 0.000013735 -0.000085203 0.000021835 -0.000088498 -0.000014701 0.000086303 -0.000065843 0.000004686 0.000028804 0.000034177 0.000009694 0.000016487 0.000024031 0.000009744 0.000012801 0.000000815 -0.000017042 -0.000011154 -0.000002786 -0.000002791 0.000023352 0.000052188 0.000029279 -0.000013698 0.000010512 0.000020956 -0.000026922 0.000002136 0.000008329 0.000002402 0.000008931 -0.000002292 0.000000891 -0.000012517 -0.000003686 -0.000003688 0.000019765 -0.000005679 0.000003578 -0.000003934 0.000013333 -0.000000712 -0.000020599 0.000001371 0.000009890 -0.000007024 0.000002438 -0.000003144 0.000003421 -0.000001688 -0.000003876 -0.000018893 -0.000002336 0.000002236 -0.000005354 247.5676999999999 AuxInfo=1/0/N:15,17,16,12,14,13,8,11,7,9,10,1,6,5,2,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30ClOOOOO1C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5s7;s3s9;s4s10;s8s11;s6s7;s1s13;s2;s3;s4;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000243768 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.5676999999999 0 1 AuxInfo=1/0/N:15,17,16,12,14,13,8,11,7,9,10,1,6,5,2,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30ClOOOOO1C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5s7;s3s9;s4s10;s8s11;s6s7;s1s13;s2;s3;s4;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29240.inp" -scrdir="/scratch/" chk=000243768-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 000243768 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 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 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| 0.000237 0.000055 0.166384 0.029833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206432e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.7732216506 204 472 204 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 247.5676999999999 AuxInfo=1/0/N:15,17,16,12,14,13,8,11,7,9,10,1,6,5,2,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30ClOOOOO1C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5s7;s3s9;s4s10;s8s11;s6s7;s1s13;s2;s3;s4;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.330856 0.000000 7.048655 5.625348 0.000000 8.340026 4.811621 2.871876 0.000000 4.562678 4.962469 2.631441 4.783789 0.000000 3.045983 3.059473 5.907305 6.453174 4.026926 0.000000 4.126589 2.529487 3.728821 4.285155 2.447317 2.408212 0.000000 5.162261 1.391533 4.241453 3.767077 3.723182 3.005108 1.438360 0.000000 4.854622 3.758484 2.378539 3.690103 1.398803 3.607041 1.430245 2.429941 0.000000 6.244625 4.211228 1.417405 2.393299 2.394382 4.796378 2.499683 2.832269 1.411183 0.000000 6.962066 3.652560 2.525136 1.396938 3.697162 5.090904 2.890955 2.461030 2.443564 1.419674 0.000000 6.487932 2.329243 3.777072 2.483451 4.194734 4.348644 2.488153 1.417288 2.797771 2.438265 1.408781 0.000000 2.817459 3.112584 4.887695 5.754242 2.879040 1.264257 1.492760 2.582061 2.532493 3.841366 4.365859 3.864609 0.000000 1.879538 4.505549 5.198177 6.661389 2.706473 2.437994 2.597920 3.899445 3.051217 4.457388 5.314087 5.074065 1.538889 0.000000 4.522880 1.472681 6.600939 6.141311 5.434808 2.799962 3.090148 2.513339 4.467484 5.223847 4.910998 3.683187 3.054392 4.218058 0.000000 8.063348 6.490280 1.482908 3.016440 3.796573 7.146529 4.831848 5.167561 3.550920 2.466810 3.161987 4.488287 6.067587 6.284589 7.464038 0.000000 9.268515 4.996876 4.337511 1.469878 6.104317 7.131992 5.177491 4.293871 4.891555 3.734592 2.450471 2.878657 6.621208 7.707457 6.400210 4.394613 0.000000 7.279976 2.452698 4.703744 2.789934 5.285788 5.017534 3.451348 2.144234 3.887994 3.443493 2.193004 1.091950 4.717291 6.006399 3.854807 5.253673 2.593893 0.000000 2.431628 4.758294 4.812929 6.413229 2.431383 3.319036 2.730537 4.020161 2.868249 4.176851 5.125690 5.040353 2.210522 1.096829 4.532068 5.705509 7.533180 6.000379 0.000000 2.427669 5.283630 5.200818 6.979800 2.599713 2.916611 3.174989 4.557445 3.315664 4.684291 5.692545 5.628728 2.185936 1.100363 5.134831 6.385014 8.109568 6.615962 1.794528 0.000000 5.507899 5.686325 2.007566 4.597747 1.001219 4.970299 3.247992 4.362771 1.935525 2.337747 3.750512 4.550762 3.853413 3.675564 6.294951 3.115713 6.011624 5.628538 3.312018 3.456481 0.000000 4.112905 2.122355 7.002386 6.768798 5.562545 2.166028 3.323166 3.029599 4.752994 5.669115 5.488964 4.315152 2.845811 4.014697 1.100967 8.018824 7.082767 4.567422 4.576389 4.820411 6.479600 0.000000 3.897565 2.136557 6.348110 6.216419 5.005420 2.924678 2.909036 2.696430 4.178334 5.042424 4.942422 3.899833 2.812293 3.653277 1.106473 7.123514 6.652806 4.249048 3.775838 4.681809 5.883081 1.801252 0.000000 5.404126 2.047542 7.450599 6.663950 6.466497 3.833069 4.105307 3.308478 5.435029 6.051742 5.554526 4.236655 4.154161 5.269297 1.101114 8.206762 6.713042 4.139231 5.526578 6.212761 7.295744 1.818769 1.810691 0.000000 8.771333 6.504652 2.125749 2.353643 4.612553 7.568146 5.217688 5.259161 4.089027 2.781515 2.963148 4.314432 6.579748 7.002288 7.612777 1.101310 3.571235 4.891784 6.480324 7.173485 4.024043 8.236303 7.382422 8.256288 0.000000 7.710203 6.408086 2.137825 3.518559 3.798390 7.115494 4.773867 5.148133 3.584824 2.745217 3.457262 4.604711 5.963033 6.043526 7.229479 1.106620 4.827727 5.369835 5.312863 6.270500 3.256091 7.858463 6.750436 7.936516 1.812022 0.000000 8.658923 7.492696 2.065124 3.926588 4.249646 7.891514 5.672518 6.140560 4.303602 3.347370 4.157063 5.509959 6.797145 6.865124 8.443621 1.100434 5.271251 6.292411 6.280615 6.818642 3.389791 8.937012 8.081434 9.229567 1.810613 1.811670 0.000000 9.239395 4.723957 4.787766 2.130531 6.302287 6.828115 5.150706 4.165813 5.052224 4.056396 2.740526 2.840134 6.497333 7.723924 6.183727 5.128691 1.105609 2.414112 7.706290 8.090829 6.299525 6.753478 6.606420 6.481824 4.403707 5.636778 5.975835 0.000000 9.237619 4.758991 4.891214 2.134036 6.445657 7.222138 5.281026 4.250933 5.165854 4.132343 2.798406 2.884714 6.716418 7.803232 6.073041 4.827938 1.106220 2.360030 7.568407 8.340506 6.450944 6.879598 6.291598 6.243270 4.038568 5.026916 5.794125 1.810558 0.000000 10.253846 6.096082 4.750609 2.050665 6.826028 8.159870 6.157705 5.360336 5.716631 4.441312 3.323103 3.949211 7.612349 8.636052 7.497510 4.572555 1.099411 3.687788 8.417300 8.978552 6.596541 8.178573 7.727478 7.798510 3.590266 5.103766 5.303554 1.806611 1.805778 0.000000 C11H13ClO5 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 0 247.5676999999999 AuxInfo=1/0/N:15,17,16,12,14,13,8,11,7,9,10,1,6,5,2,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30ClOOOOO1C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5s7;s3s9;s4s10;s8s11;s6s7;s1s13;s2;s3;s4;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6726006 0.2510095 0.1911905 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= 44351 LenC2= 7799 LenP2D= 25316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1261.77870139495 -1261.69614133943 0.082560055517 -1261.90785012788 -0.211708788450 -1261.97162802249 -0.063777894609 -1262.01510038177 -0.043472359278 -1262.01883726438 -0.003736882612 -1262.01915209564 -0.000314831261 -1262.01925293759 -0.000100841949 -1262.01926405709 -0.000011119503 -1262.01941674385 -0.000152686755 -1262.01941583132 0.000000912532 -1262.01941723790 -0.000001406580 -1262.01941725164 -0.000000013737 -1262.01941733766 -0.000000086020 -1262.01941734064 -0.000000002989 -1262.01941734089 -0.000000000241 -1262.01941734088 0.000000000005 -1262.01941734091 -0.000000000027 -1262.01941734 18 1.257087606447e+03 -5.674168335184e+03 1.803288089745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 4.96D+02 1.25D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 1.81D+02 1.85D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 6.36D-01 7.04D-02. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 3.80D-04 2.36D-03. 72 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 6.65D-08 1.92D-05. 8 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 5.25D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 1.95D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.953 7.955 163.820 -2.890 1.311 83.571 402.952 27.745 322.217 -17.800 0.824 140.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1841.400S 2018-01-20T10:03:00.000+01:00 -100.67914 -18.81777 -18.80795 -18.80548 -18.79821 -18.75668 -9.99869 -9.99092 -9.98912 -9.98887 -9.97025 -9.96821 -9.95533 -9.94918 -9.94197 -9.93102 -9.91499 -9.15773 -6.98388 -6.96971 -6.96940 -1.00139 -0.99120 -0.97460 -0.96304 -0.95257 -0.79300 -0.76018 -0.71791 -0.70295 -0.67376 -0.65164 -0.63762 -0.61754 -0.57389 -0.56052 -0.51426 -0.51141 -0.48602 -0.46644 -0.46336 -0.44089 -0.43606 -0.42168 -0.41990 -0.41348 -0.40726 -0.40443 -0.40168 -0.38711 -0.37502 -0.37280 -0.35995 -0.35685 -0.33320 -0.32903 -0.32573 -0.31728 -0.30997 -0.30004 -0.27686 -0.26482 -0.24866 -0.24224 -0.24017 -0.21404 -0.20668 -0.19105 -0.09310 -0.03821 -0.03421 0.00028 0.00978 0.03340 0.04059 0.07149 0.07800 0.08800 0.09467 0.10351 0.11488 0.11640 0.13463 0.14238 0.15242 0.15407 0.15714 0.16142 0.16621 0.17179 0.18107 0.18568 0.18979 0.20229 0.21211 0.21563 0.22206 0.22899 0.24142 0.24553 0.25457 0.26107 0.27746 0.28160 0.28652 0.28809 0.29199 0.30057 0.30902 0.33128 0.33829 0.34548 0.36107 0.36158 0.37918 0.38079 0.39971 0.40264 0.40537 0.41602 0.43406 0.43746 0.44364 0.44541 0.46335 0.49318 0.50083 0.52931 0.54572 0.55225 0.56483 0.57616 0.60168 0.62125 0.63569 0.64772 0.68457 0.69945 0.70846 0.71972 0.74970 0.75632 0.76120 0.76995 0.78769 0.81317 0.82853 0.85350 0.85814 0.86608 0.88699 0.89000 0.89873 0.90313 0.93931 0.94650 0.97207 0.99883 1.02522 1.03089 1.03933 1.05405 1.06022 1.07091 1.08843 1.10137 1.10592 1.11222 1.11937 1.13009 1.14623 1.16829 1.17736 1.19161 1.21556 1.25521 1.32417 1.37955 1.66031 1.68179 1.74397 1.78660 1.80798 5.91341 5.92475 5.93487 8.71956 22.24697 22.49328 22.50508 22.50917 22.53048 22.55549 22.58184 22.59873 22.67776 22.69307 22.77921 41.49524 41.53154 41.54072 41.54926 41.56728 217.59909 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 Cl O O O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.059237 -0.263143 -0.332294 -0.273260 -0.449127 -0.205851 0.078466 0.250741 0.091235 0.007283 0.335583 -0.546878 0.190435 -0.658301 -0.528638 -0.513453 -0.530921 0.270415 0.285180 0.296598 0.391029 0.286062 0.219138 0.229760 0.266252 0.217447 0.234080 0.237771 0.226836 0.246788 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 Cl O O O O O C C C C C C C C C C C -0.059237 -0.263143 -0.332294 -0.273260 -0.058098 -0.205851 0.078466 0.250741 0.091235 0.007283 0.335583 -0.276462 0.190435 -0.076522 0.206323 0.204327 0.180475 0.00000 -2.67280110e+00 -9.10655072e-02 1.21390250e+00 2.25952679e+02 7.95453501e+00 1.63819746e+02 -2.89044498e+00 1.31114216e+00 8.35713965e+01 -9.9523 -6.7438 -5.9194 -0.0017 0.0007 0.0019 7.3572 52.1744 59.9851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.7278 52.1663 59.9651 88.3846 91.8326 117.6722 122.3953 146.0254 162.7572 183.7703 190.7303 206.6070 212.6587 218.0758 238.7718 266.1535 272.4937 291.7207 320.5949 334.5234 381.6491 420.6583 442.5429 471.8276 519.3040 546.6085 571.4728 587.3455 632.2550 663.0980 683.1555 697.6115 736.2181 753.3894 797.6252 835.5609 891.9675 909.2238 935.4909 973.1049 1014.5283 1065.4688 1109.2943 1112.2779 1114.7060 1120.8688 1137.7836 1151.3177 1155.9413 1168.8621 1196.5028 1217.6123 1242.9286 1284.0044 1325.4163 1378.1783 1403.4940 1413.0320 1429.3266 1437.8162 1448.2302 1452.6325 1453.9868 1465.7020 1470.6234 1471.7342 1480.8842 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