Gaussian 09 GINC-KIMIK2022 CBGUSER 000066674 EM64L-G09RevD.01 30-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 265.60769999999985 0 1 AuxInfo=1/0/N:19,17,10,11,14,15,12,9,16,7,13,8,6,18,1,5,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s2;s10s13;s11s13;s1s9;s12s16;s3s4s8;s2;s5;s9;s10;s11;s12;s14;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6904.inp" -scrdir="/scratch/" chk=000066674.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 000066674 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 19 19 19 16 13 19 18 31 18 6 7 20 8 9 10 11 12 18 16 21 14 22 15 23 17 24 14 15 25 26 17 27 28 29 30 1.721 1.3609 1.4269 1.3601 0.981 1.2335 1.4126 1.4069 1.016 1.3949 1.3949 1.3966 1.3967 1.3948 1.4574 1.3951 1.0874 1.3948 1.0873 1.3949 1.0866 1.3949 1.0869 1.395 1.3949 1.0846 1.0866 1.3948 1.087 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 18 6 6 7 5 5 8 5 5 10 6 6 12 6 6 16 7 7 14 7 7 15 8 8 17 2 2 14 10 10 13 11 11 13 1 1 9 12 12 16 3 3 4 2 2 2 28 28 29 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 31 7 20 20 8 9 9 10 11 11 12 18 18 16 21 21 14 22 22 15 23 23 17 24 24 14 15 15 13 25 25 13 26 26 9 17 17 16 27 27 4 8 8 28 29 30 29 30 30 117.0823 111.8542 132.5608 113.8212 113.5718 120.8776 119.1169 120.0055 120.1403 120.11 119.7497 120.0021 121.3531 118.6448 119.9895 120.932 119.0607 120.1282 120.532 119.3398 120.1271 121.5318 118.3256 119.998 121.8288 118.1678 120.012 119.9942 119.9938 120.0038 116.1666 123.8296 119.9973 119.685 120.3168 120.0247 119.9776 119.9977 120.0071 119.2097 120.783 122.3407 112.3585 125.3008 107.1732 111.5543 111.5465 106.9745 106.9633 112.2749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 19 19 13 13 13 31 31 7 7 20 20 6 6 20 20 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 12 12 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 2 2 15 15 2 2 14 14 1 1 9 9 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 13 13 19 19 19 18 18 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 17 14 15 28 29 30 4 8 8 9 8 9 10 11 10 11 12 18 12 18 16 21 16 21 14 22 14 22 15 23 15 23 17 24 17 24 3 4 3 4 1 17 1 17 13 25 13 25 13 26 13 26 16 27 16 27 10 25 10 25 11 26 11 26 12 27 12 27 -0.0021 -179.9288 179.995 63.2118 -63.2395 -0.0447 -179.991 150.047 -29.9574 -32.6378 147.3579 149.9564 -30.0044 -27.364 152.6752 179.9999 0.0014 0.0043 -179.9941 -179.9974 -1.5455 -0.0018 178.4502 -179.9506 -0.0221 0.0103 179.9388 179.957 -1.4978 -0.0039 178.5413 0.004 179.1481 -179.9975 -0.8534 149.9407 -30.0037 -30.0577 149.9979 179.9901 -0.009 1.5093 -178.4899 -0.0137 179.9842 -179.9431 0.0549 0.0009 179.6688 -178.5904 1.0775 -0.0149 179.8128 -179.1899 0.6378 -179.916 0.0862 0.0107 -179.9871 179.9224 0.2566 -0.0043 -179.6701 -179.9818 0.1932 0.0174 -179.8076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8650 LenP2D= 27972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.43D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.01148 0.01334 0.01452 0.01861 0.01974 0.02032 0.02112 0.02128 0.02141 0.02147 0.02148 0.02153 0.02155 0.02156 0.02157 0.02159 0.02164 0.02167 0.02174 0.02205 0.02211 0.02278 0.02696 0.04876 0.06522 0.09964 0.10700 0.14610 0.15737 0.15906 0.15929 0.15996 0.16000 0.16007 0.16009 0.16022 0.16057 0.16088 0.16171 0.20158 0.22091 0.22408 0.22906 0.23263 0.23829 0.24134 0.24323 0.24600 0.25001 0.25059 0.25820 0.28820 0.31146 0.33156 0.34165 0.34206 0.34303 0.35127 0.35155 0.35182 0.35187 0.35225 0.35664 0.35906 0.36677 0.37964 0.40913 0.42162 0.42367 0.42677 0.43580 0.44092 0.45431 0.45867 0.46193 0.46257 0.46371 0.46485 0.46610 0.47246 0.49159 0.50356 0.51183 0.54778 0.77553 0.83677 RFO step: Lambda=-6.16530033D-08. 1 2 0.00083943 0.00000032 0.00000022 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.44609 2.65154 2.76789 2.64600 1.87896 2.40891 2.61715 2.69563 1.96032 2.74302 2.70611 2.67693 2.69003 2.69047 2.76620 2.63736 2.06223 2.66759 2.07090 2.65396 2.06772 2.64744 2.06565 2.67732 2.67967 2.06714 2.06759 2.67681 2.06352 2.07813 2.09310 2.09299 2.04932 1.88869 2.24008 1.98383 2.05900 2.09219 2.13174 2.05885 2.06637 2.14340 2.07114 2.08945 2.09975 2.09392 2.08761 2.09710 2.09778 2.11475 2.08120 2.08721 2.10313 2.09721 2.08222 2.12831 2.05942 2.09545 2.17921 2.01458 2.08938 2.08678 2.07994 2.11641 2.10083 2.11191 2.07029 2.06387 2.06404 2.15523 2.04636 2.12453 2.11225 2.08726 1.99519 2.20073 1.83502 1.94357 1.94261 1.91408 1.91452 1.91261 -0.00581 -3.13995 -3.13699 1.07452 -1.06529 0.00270 -3.13542 3.01029 -0.16252 -0.10523 3.00514 2.49838 -0.71672 -0.67025 2.39784 -3.13907 0.01528 0.03245 -3.09638 -3.13754 -0.03602 -0.02660 3.07493 3.08131 -0.06768 0.01013 -3.13886 -3.09267 0.01064 -0.02478 3.07853 -0.01142 3.13299 3.11746 -0.02132 -3.09532 0.05001 0.05907 -3.07879 3.13078 -0.00058 0.02927 -3.10209 0.01309 -3.13966 -3.12108 0.00935 0.01618 3.13894 -3.08746 0.03531 -0.01551 3.13660 3.12321 -0.00787 3.12744 -0.00275 -0.02191 3.13108 -3.14120 0.01877 0.00744 -3.11577 -3.10937 0.02178 0.02199 -3.13005 0.00003 -0.00002 0.00000 0.00009 0.00000 -0.00011 0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00019 0.00000 0.00004 0.00023 0.00000 -0.00014 -0.00002 0.00007 -0.00006 -0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00007 -0.00001 -0.00006 0.00000 -0.00005 0.00006 -0.00002 -0.00004 0.00006 -0.00003 -0.00001 0.00004 -0.00006 0.00005 0.00001 -0.00003 0.00000 0.00004 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00006 0.00007 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00006 -0.00004 0.00010 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00012 0.00003 0.00002 -0.00005 0.00000 -0.00011 0.00021 0.00038 -0.00050 -0.00031 -0.00032 -0.00013 -0.00021 -0.00016 -0.00040 -0.00035 -0.00012 -0.00017 -0.00029 -0.00035 0.00006 0.00000 0.00025 0.00018 -0.00001 -0.00004 -0.00006 -0.00008 0.00002 0.00004 0.00007 0.00008 0.00011 0.00011 0.00016 0.00017 0.00031 0.00048 0.00025 0.00043 -0.00003 -0.00001 0.00004 0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00013 0.00006 0.00013 0.00006 0.00007 0.00008 0.00007 0.00008 -0.00006 -0.00005 -0.00007 -0.00005 -0.00016 -0.00009 -0.00018 -0.00011 0.00002 -0.00002 0.00001 0.00008 -0.00001 -0.00006 0.00007 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00015 -0.00008 0.00008 -0.00001 0.00003 -0.00002 -0.00002 0.00008 -0.00010 0.00001 0.00006 -0.00006 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00015 -0.00015 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00013 -0.00012 -0.00015 0.00029 0.00016 0.00010 -0.00006 0.00031 0.00015 -0.00041 -0.00046 -0.00062 -0.00067 -0.00019 -0.00007 -0.00004 0.00009 0.00020 0.00036 0.00005 0.00021 -0.00005 -0.00003 0.00000 0.00002 0.00005 0.00008 0.00000 0.00003 0.00003 -0.00001 -0.00009 -0.00013 0.00040 0.00027 0.00052 0.00039 0.00014 -0.00005 -0.00002 -0.00021 -0.00001 -0.00004 -0.00003 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00016 0.00002 0.00020 0.00003 0.00007 0.00001 0.00004 -0.00003 -0.00005 -0.00001 -0.00003 -0.00015 -0.00033 0.00003 -0.00015 0.00021 -0.00002 0.00004 0.00031 -0.00001 -0.00021 0.00005 0.00010 -0.00005 -0.00007 0.00003 -0.00003 -0.00006 -0.00001 -0.00005 0.00000 -0.00002 0.00004 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00018 0.00000 0.00007 -0.00007 0.00003 -0.00007 0.00004 0.00007 -0.00014 0.00007 0.00004 -0.00007 0.00003 -0.00009 0.00005 0.00004 -0.00005 0.00000 0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00009 0.00009 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00008 -0.00002 -0.00004 0.00005 0.00009 -0.00019 0.00010 -0.00001 -0.00004 -0.00003 -0.00003 -0.00004 0.00015 0.00003 0.00004 -0.00018 -0.00011 -0.00026 0.00050 0.00054 -0.00039 -0.00037 -0.00001 0.00002 -0.00062 -0.00062 -0.00102 -0.00102 -0.00031 -0.00024 -0.00033 -0.00027 0.00027 0.00036 0.00029 0.00038 -0.00006 -0.00007 -0.00005 -0.00006 0.00007 0.00011 0.00007 0.00012 0.00014 0.00010 0.00007 0.00003 0.00071 0.00075 0.00078 0.00081 0.00011 -0.00005 0.00002 -0.00015 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00001 -0.00005 -0.00004 0.00010 0.00021 0.00014 0.00025 0.00010 0.00014 0.00008 0.00013 -0.00009 -0.00010 -0.00007 -0.00008 -0.00031 -0.00042 -0.00015 -0.00026 3.44630 2.65152 2.76793 2.64632 1.87895 2.40871 2.61720 2.69573 1.96027 2.74295 2.70613 2.67690 2.68997 2.69046 2.76615 2.63736 2.06221 2.66763 2.07088 2.65400 2.06771 2.64745 2.06565 2.67732 2.67964 2.06713 2.06759 2.67677 2.06352 2.07815 2.09307 2.09296 2.04934 1.88851 2.24008 1.98389 2.05893 2.09222 2.13167 2.05889 2.06643 2.14326 2.07121 2.08949 2.09968 2.09394 2.08752 2.09715 2.09782 2.11470 2.08121 2.08725 2.10310 2.09724 2.08222 2.12827 2.05947 2.09544 2.17917 2.01460 2.08939 2.08678 2.07985 2.11650 2.10082 2.11193 2.07028 2.06384 2.06400 2.15530 2.04634 2.12449 2.11230 2.08735 1.99500 2.20084 1.83501 1.94354 1.94258 1.91404 1.91448 1.91276 -0.00579 -3.13991 -3.13718 1.07440 -1.06555 0.00321 -3.13488 3.00990 -0.16289 -0.10524 3.00516 2.49776 -0.71734 -0.67127 2.39682 -3.13938 0.01504 0.03211 -3.09665 -3.13728 -0.03566 -0.02631 3.07531 3.08125 -0.06775 0.01008 -3.13892 -3.09261 0.01075 -0.02471 3.07865 -0.01128 3.13309 3.11753 -0.02129 -3.09461 0.05075 0.05984 -3.07798 3.13089 -0.00063 0.02929 -3.10224 0.01307 -3.13972 -3.12109 0.00930 0.01617 3.13895 -3.08752 0.03526 -0.01540 3.13682 3.12335 -0.00761 3.12754 -0.00261 -0.02183 3.13121 -3.14129 0.01868 0.00737 -3.11586 -3.10969 0.02136 0.02184 -3.13031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000016 0.003610 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.673854e-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 R31 R32 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 19 19 19 16 13 19 18 31 18 6 7 20 8 9 10 11 12 18 16 21 14 22 15 23 17 24 14 15 25 26 17 27 28 29 30 1.8236 1.4031 1.4647 1.4002 0.9943 1.2747 1.3849 1.4265 1.0374 1.4515 1.432 1.4166 1.4235 1.4237 1.4638 1.3956 1.0913 1.4116 1.0959 1.4044 1.0942 1.401 1.0931 1.4168 1.418 1.0939 1.0941 1.4165 1.092 1.0997 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 18 6 6 7 5 5 8 5 5 10 6 6 12 6 6 16 7 7 14 7 7 15 8 8 17 2 2 14 10 10 13 11 11 13 1 1 9 12 12 16 3 3 4 2 2 2 28 28 29 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 31 7 20 20 8 9 9 10 11 11 12 18 18 16 21 21 14 22 22 15 23 23 17 24 24 14 15 15 13 25 25 13 26 26 9 17 17 16 27 27 4 8 8 28 29 30 29 30 30 117.4175 108.2138 128.3473 113.6648 117.9721 119.8739 122.1396 117.9634 118.3941 122.8079 118.6675 119.7167 120.3068 119.9725 119.6114 120.1547 120.1938 121.1663 119.2442 119.5882 120.5005 120.161 119.3026 121.9431 117.9961 120.0606 124.8594 115.4268 119.7125 119.5636 119.1716 121.2616 120.3687 121.0038 118.6189 118.2511 118.261 123.4853 117.2476 121.7265 121.0231 119.5911 114.3158 126.0928 105.1389 111.3584 111.3034 109.6686 109.694 109.5843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 19 13 13 13 31 31 7 7 20 20 6 6 20 20 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 12 12 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 2 2 15 15 2 2 14 14 1 1 9 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 13 13 19 19 19 18 18 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 14 15 28 29 30 4 8 8 9 8 9 10 11 10 11 12 18 12 18 16 21 16 21 14 22 14 22 15 23 15 23 17 24 17 24 3 4 3 4 1 17 1 17 13 25 13 25 13 26 13 26 16 27 16 27 10 25 10 25 11 26 11 26 12 27 12 -0.3332 -179.906 -179.7365 61.5654 -61.0368 0.1548 -179.6462 172.4769 -9.3116 -6.0294 172.1821 143.1467 -41.065 -38.4023 137.3859 -179.8556 0.8757 1.859 -177.4098 -179.7681 -2.0638 -1.5239 176.1804 176.5463 -3.8775 0.5805 -179.8433 -177.1972 0.6096 -1.4199 176.3869 -0.6541 179.5074 178.6171 -1.2214 -177.349 2.8652 3.3842 -176.4017 179.3804 -0.0333 1.6771 -177.7366 0.7502 -179.8893 -178.8246 0.5359 0.9269 179.8483 -176.8986 2.0228 -0.8886 179.7141 178.9467 -0.4506 179.189 -0.1578 -1.2553 179.3979 -179.9774 1.0757 0.4262 -178.5207 -178.1539 1.2479 1.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.60769999999985 AuxInfo=1/0/N:19,17,10,11,14,15,12,9,16,7,13,8,6,18,1,5,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s2;s10s13;s11s13;s1s9;s12s16;s3s4s8;s2;s5;s9;s10;s11;s12;s14;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.378661 0.000000 6.588257 9.558940 0.000000 6.769907 7.644911 2.272957 0.000000 5.121067 5.561154 4.126542 2.779282 0.000000 4.000353 6.598898 3.590022 2.956772 1.412616 0.000000 5.613404 4.154257 5.476433 3.835376 1.406897 2.581336 0.000000 4.510754 7.835690 2.341391 2.392365 2.442092 1.394920 3.760840 0.000000 2.703807 6.622776 4.713424 4.329497 2.420506 1.394899 3.103261 2.416122 0.000000 6.741341 3.658540 6.283582 4.567198 2.429581 3.755313 1.396556 4.867446 4.292451 0.000000 5.357733 3.658445 6.268290 4.625867 2.429293 3.122020 1.396650 4.315002 3.234554 2.415931 0.000000 3.999875 8.919966 2.720849 3.564425 3.714147 2.415954 4.958918 1.394753 2.789908 6.132199 5.310949 0.000000 7.329262 1.360925 8.213773 6.349830 4.200229 5.259322 2.793332 6.489726 5.370513 2.416044 2.416049 7.599604 0.000000 7.519232 2.386879 7.628939 5.801081 3.705181 4.958989 2.418932 6.137136 5.293658 1.394785 2.789692 7.359892 1.394969 0.000000 6.308712 2.386638 7.616453 5.847457 3.705123 4.498592 2.419112 5.709020 4.478972 2.789781 1.394913 6.691169 1.394937 2.416055 0.000000 1.720971 7.876118 4.912923 5.072191 3.700174 2.416046 4.480993 2.789784 1.395057 5.686809 4.477881 2.416053 6.669593 6.673077 5.678284 0.000000 2.702991 8.937680 4.090258 4.765121 4.202162 2.789656 5.249562 2.415869 2.416091 6.475124 5.377850 1.394881 7.677004 7.589469 6.677989 1.394837 0.000000 5.967888 8.232204 1.360094 1.233500 2.878388 2.487078 4.181944 1.457446 3.760619 5.069464 4.931909 2.453247 6.891926 6.378826 6.270159 4.246963 3.738222 0.000000 9.476259 1.426859 10.286215 8.350507 6.339509 7.506010 4.969072 8.728733 7.625015 4.103531 4.793368 9.891487 2.378272 2.708989 3.670928 8.932896 9.982152 9.004909 0.000000 5.924502 6.039912 3.715893 2.302384 1.015994 2.046226 2.038341 2.620843 3.242674 2.578858 3.262725 3.984691 4.699998 3.951047 4.427957 4.418750 4.712294 2.571795 6.646016 0.000000 2.836331 5.865514 5.679186 5.046010 2.658496 2.165047 2.853228 3.407595 1.087373 3.911090 2.814789 3.876966 4.689839 4.713650 3.853052 2.145282 3.394961 4.648548 6.865068 3.567584 0.000000 7.209925 4.531750 6.052031 4.469972 2.670073 4.002288 2.162235 4.955826 4.700465 1.087257 3.405638 6.259203 3.396865 2.147947 3.876985 6.059256 6.727151 4.973043 4.719656 2.424176 4.444741 0.000000 4.728391 4.520571 6.036839 4.581764 2.686620 2.894852 2.172215 3.956320 2.837372 3.411349 1.086562 4.753379 3.389040 3.875742 2.136517 3.872265 4.718525 4.731618 5.755600 3.619921 2.599443 4.319955 0.000000 4.838019 9.893906 2.454845 3.846554 4.611394 3.412880 5.899710 2.173873 3.876361 7.039048 6.279310 1.086915 8.568690 8.296698 7.662783 3.388278 2.135055 2.690294 10.854084 4.734134 4.963299 7.096874 5.701317 0.000000 8.442892 2.693853 8.300139 6.482158 4.539588 5.842831 3.374060 6.978199 6.222331 2.110964 3.872591 8.235900 2.192511 1.084648 3.423118 7.606333 8.509405 7.111954 2.409024 4.611860 5.635419 2.405976 4.958911 9.149946 0.000000 6.464507 2.634804 8.327876 6.597536 4.578048 5.176866 3.401366 6.341313 4.988267 3.876383 2.151239 7.190743 2.157978 3.402921 1.086624 6.031605 7.056155 6.982714 4.052296 5.369544 4.344088 4.963597 2.448694 8.149665 4.334008 0.000000 2.865703 9.917157 4.726656 5.681314 5.289177 3.876629 6.319634 3.395596 3.406446 7.550882 6.375457 2.146463 8.683843 8.644784 7.639666 2.163158 1.087050 4.598752 10.992405 5.781069 4.297535 7.802637 5.649947 2.438494 9.570691 7.939574 0.000000 10.254141 2.038978 11.328206 9.366261 7.369346 8.495850 5.981200 9.729646 8.544719 5.183191 5.664968 10.862081 3.273149 3.788975 4.425166 9.815119 10.900403 10.031742 1.094947 7.712049 7.744589 5.814494 6.556986 11.832266 3.486612 4.583749 11.888117 0.000000 9.977409 2.093780 10.074002 8.046971 6.326290 7.596682 5.015951 8.721477 7.909754 4.031784 5.013133 9.963564 2.718485 2.717942 4.032750 9.261637 10.204330 8.818880 1.095295 6.488655 7.263183 4.514140 6.007454 10.869339 2.228348 4.529075 11.247379 1.760351 0.000000 9.302404 2.093714 10.314064 8.516612 6.327679 7.472399 5.017351 8.740415 7.520957 4.032912 5.014379 9.883358 2.718583 2.718278 4.033457 8.823582 9.920200 9.078408 1.095332 6.608800 6.703701 4.514872 6.015937 10.872387 2.227745 4.531766 10.923965 1.760253 1.819046 0.000000 7.554441 9.945754 0.981032 2.388773 4.683962 4.371449 5.963888 3.208956 5.583385 6.644363 6.815095 3.680841 8.623669 7.970357 8.113330 5.867289 5.060854 1.950808 10.599412 4.121816 6.506661 6.329563 6.655874 3.336946 8.569837 8.853737 5.677530 11.643603 10.289771 10.662370 0.000000 0.4860115 0.1794260 0.1363998 -10.03929 -9.96925 -9.96773 -9.95669 -9.94712 -9.94295 -9.92514 -9.92157 -9.91527 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4.270132 2.885429 5.288699 2.469883 2.477034 6.491194 5.512750 1.400963 7.786577 7.646759 6.818889 1.416505 0.000000 6.089544 8.497776 1.400204 1.274742 2.880797 2.528668 4.288509 1.463808 3.818348 5.064076 5.228811 2.500420 7.100934 6.447743 6.571153 4.266600 3.797838 0.000000 9.500821 1.464705 10.688576 8.608799 6.535460 7.626715 5.147586 8.959040 7.697470 4.301225 4.898177 10.107726 2.450886 2.890653 3.725267 9.011001 10.160318 9.297213 0.000000 6.108737 6.198928 3.774465 1.803294 1.037356 2.036535 2.121096 2.545705 3.350430 2.700676 3.330129 3.961527 4.808961 4.069521 4.506358 4.478177 4.768999 2.396293 6.921022 0.000000 2.885118 5.742219 5.867801 5.078703 2.726871 2.193533 2.752408 3.468188 1.091284 3.905160 2.581537 3.919428 4.574567 4.689439 3.637741 2.161165 3.455911 4.712757 6.875766 3.737620 0.000000 7.264720 4.663728 6.135649 4.012438 2.648211 3.901849 2.173564 4.837586 4.689664 1.095873 3.435875 6.156066 3.436099 2.172855 3.912069 6.011979 6.683507 4.806776 4.959771 2.553493 4.503023 0.000000 4.649745 4.546233 6.357565 5.143324 2.757794 2.979191 2.188324 4.248829 2.757655 3.438664 1.094190 5.037709 3.434740 3.923471 2.161902 3.874571 4.913450 5.117081 5.852932 3.643689 2.297217 4.345951 0.000000 4.954004 10.096191 2.346513 3.959309 4.615561 3.465639 5.951474 2.164013 3.922134 7.008263 6.514494 1.093096 8.732416 8.334860 7.912245 3.407048 2.166044 2.685381 11.082734 4.643262 5.012298 6.936726 6.041883 0.000000 8.500193 2.794806 8.514564 6.357309 4.607539 5.839173 3.445032 7.018766 6.249469 2.166702 3.924040 8.278143 2.193704 1.093882 3.451907 7.623538 8.571627 7.150538 2.592317 4.776444 5.672632 2.485934 5.017055 9.163436 0.000000 6.374823 2.563036 8.695169 7.147473 4.676770 5.266084 3.452971 6.632954 4.948185 3.910114 2.180015 7.484914 2.166596 3.433919 1.094120 6.061653 7.266290 7.379610 4.024317 5.452537 4.112400 5.005970 2.503788 8.511606 4.347451 0.000000 2.920852 10.024100 4.790892 5.857514 5.361987 3.977188 6.357698 3.465684 3.459404 7.564179 6.506115 2.182668 8.787755 8.696653 7.776558 2.189350 1.091969 4.682000 11.154920 5.845419 4.345688 7.756771 5.841956 2.522810 9.625038 8.148908 0.000000 10.194466 2.048419 11.715461 9.657582 7.535584 8.581237 6.126958 9.938894 8.560678 5.367512 5.719969 11.050401 3.327601 3.963085 4.433188 9.836426 11.033474 10.323304 1.099700 7.959742 7.685441 6.056049 6.594540 12.044134 3.685995 4.491817 12.001558 0.000000 10.033858 2.133987 10.511899 8.336116 6.525190 7.733731 5.206311 8.979529 8.000754 4.232292 5.131073 10.216012 2.777247 2.878567 4.095340 9.361751 10.414910 9.146350 1.107621 6.754312 7.287213 4.761617 6.118250 11.135454 2.384955 4.517768 11.448466 1.804467 0.000000 9.374354 2.133263 10.665145 8.605493 6.528367 7.584353 5.192516 8.914118 7.622082 4.219449 5.126907 10.040044 2.772636 2.874893 4.092896 8.915585 10.071203 9.274363 1.107565 6.917639 6.788551 4.743112 6.130403 11.017028 2.387114 4.525085 11.054856 1.804704 1.809953 0.000000 7.732771 10.237376 0.994302 2.346203 4.751545 4.474343 6.113802 3.247243 5.705351 6.729406 7.087409 3.741388 8.855017 8.102638 8.398340 5.939616 5.142193 1.954361 10.947897 4.069189 6.645745 6.305350 6.968318 3.312802 8.693706 9.210118 5.781042 11.990525 10.675350 10.936983 0.000000 0.4669324 0.1757068 0.1311421 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8600 LenP2D= 27676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1279.68369057067 -1279.80239513857 -0.118704567904 -1279.89237934906 -0.089984210485 -1279.10553794340 0.786841405656 -1279.94858462111 -0.843046677713 -1280.02283565172 -0.074251030601 -1280.02718008371 -0.004344431991 -1280.02767885641 -0.000498772705 -1280.02775230906 -0.000073452650 -1280.02775690374 -0.000004594674 -1280.02766439111 0.000092512627 -1280.02766386843 0.000000522678 -1280.02766465685 -0.000000788423 -1280.02766477656 -0.000000119705 -1280.02766482959 -0.000000053031 -1280.02766483237 -0.000000002779 -1280.02766483263 -0.000000000267 -1280.02766483263 0.000000000005 -1280.02766483262 0.000000000006 -1280.02766483 19 1.276120657752e+03 -5.882567357435e+03 1.888969723202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42555024e-01 -7.66505112e-01 -7.56096660e-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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001021663 0.043474980 -0.004249944 -0.019663718 0.021446726 0.023229611 0.031296365 -0.001325166 -0.008748585 -0.027885510 -0.030699073 0.008733981 0.015571200 -0.010621299 -0.014047050 -0.046797370 -0.003873732 0.002835171 0.022843614 0.009372738 -0.002860475 0.018315091 -0.013685022 -0.001221487 -0.003170943 0.022233795 -0.000383363 -0.000455362 -0.005405891 -0.005232492 -0.006154666 0.010378168 0.011237329 0.009844372 0.012617026 -0.002306759 0.002710303 -0.008902958 -0.011039975 0.010051787 -0.013956639 -0.012212371 0.002865445 0.008839133 0.010202940 -0.006014624 -0.033876299 0.002316205 0.019774330 0.003367635 0.005145427 -0.002559653 0.016686303 0.000511731 -0.019278372 0.001251446 -0.000658712 0.001131654 -0.008055240 0.004551896 -0.004571328 -0.000394347 -0.000979633 0.002810592 -0.003154849 -0.004653559 0.005215573 0.000655768 0.001668606 0.001364750 -0.005518805 -0.000815904 -0.006307720 -0.000128686 -0.000558211 -0.003759772 0.002783236 0.003419482 0.003041201 0.004257610 0.000949017 -0.002717059 0.003917498 0.004391324 0.002131496 -0.008546427 -0.003559931 0.002640238 -0.002272941 -0.008813412 -0.001250251 -0.010864687 0.003149144 0.046797370 0.012673742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.06408738225 -1280.06412726635 -0.000039884097 -1280.06412509260 0.000002173744 -1280.06412769023 -0.000002597626 -1280.06412771143 -0.000000021202 -1280.06412773480 -0.000000023369 -1280.06412773623 -0.000000001425 -1280.06412773634 -0.000000000110 -1280.06412773633 0.000000000008 -1280.06412774 9 1.274851569917e+03 -5.836176394611e+03 1.866479513273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707018 -18.815137 -18.797806 -18.772496 -14.031399 -10.043822 -9.978670 -9.978123 -9.970188 -9.955843 -9.953434 -9.933905 -9.926562 -9.920897 -9.918113 -9.916970 -9.916433 -9.916146 -9.912091 -9.186054 -7.011742 -6.998261 -6.997647 -1.021386 -0.973384 -0.938854 -0.881421 -0.813392 -0.783682 -0.763549 -0.704768 -0.701066 -0.688794 -0.676477 -0.639114 -0.600648 -0.578327 -0.570551 -0.548703 -0.537573 -0.496722 -0.488788 -0.472921 -0.467820 -0.440117 -0.434293 -0.418018 -0.417189 -0.413769 -0.407146 -0.402069 -0.397078 -0.387783 -0.379913 -0.366254 -0.361980 -0.357221 -0.347527 -0.341437 -0.330396 -0.327407 -0.315964 -0.291120 -0.286210 -0.280382 -0.272419 -0.270188 -0.244504 -0.237804 -0.232611 -0.216510 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97467 1.01020 1.08877 0.92982 1.80340 1.78193 1.80217 0.22718 0.22892 0.22790 0.93249 0.65837 0.90998 0.96691 0.56738 0.97666 1.13233 0.85936 0.94554 0.90185 0.97066 1.23349 1.22460 0.17081 0.42058 0.40519 1.13235 0.85940 0.95191 0.89207 1.11399 1.05962 1.27591 0.35236 0.28253 0.51715 1.13250 0.85922 0.96638 0.87580 1.13679 1.18963 1.05780 0.32560 0.36610 0.41242 1.15906 0.83115 0.81340 0.77528 0.94743 1.02287 1.16352 0.10351 0.22102 0.47403 1.17442 0.81392 0.76597 0.35098 0.86999 0.91436 0.77459 -0.08745 -0.09193 0.17901 1.17434 0.81416 0.75871 0.33527 0.82091 0.88323 0.88003 -0.07430 0.01705 -0.04116 1.17421 0.81398 0.74213 0.45858 0.90856 0.87490 0.86514 -0.10847 -0.04797 0.26604 1.17427 0.81406 0.74597 0.51694 0.93992 0.89443 0.81862 0.12291 0.04940 0.24760 1.17436 0.81405 0.74811 0.57334 0.91125 0.86064 0.84660 0.09955 0.21867 0.19042 1.17436 0.81407 0.75163 0.53737 0.92819 0.85099 0.84326 0.09981 0.17969 0.17926 1.17441 0.81399 0.75715 0.56235 0.94556 0.92813 0.72848 0.14132 0.01539 0.22132 1.17446 0.81405 0.77569 0.31548 0.77306 0.87306 0.88436 -0.05191 0.05537 0.06203 1.17432 0.81415 0.74708 0.52226 0.92462 0.85505 0.85672 0.06997 0.16952 0.19497 1.17435 0.81410 0.74972 0.55251 0.90962 0.85989 0.85667 0.04188 0.20465 0.18961 1.17455 0.81389 0.75393 0.66940 0.96345 0.75218 0.80285 -0.02429 -0.05925 0.24974 1.17432 0.81413 0.74729 0.52714 0.91332 0.91921 0.80304 0.07781 0.05326 0.24435 1.17462 0.81384 0.80212 0.23611 0.78149 0.92403 0.73927 0.07235 0.13284 0.17711 1.17435 0.81432 0.74826 0.68761 0.82753 0.92016 0.88755 0.14834 0.17511 0.15476 0.46667 0.16410 0.50964 0.19296 0.51394 0.24025 0.51505 0.21393 0.51090 0.21084 0.51524 0.24169 0.51109 0.23473 0.51095 0.22824 0.51285 0.24029 0.51164 0.26706 0.51160 0.26669 0.47155 0.14183 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 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.054599 -0.264418 -0.437279 -0.322226 -0.511281 0.336137 0.431762 0.052891 -0.324125 -0.436988 -0.358618 -0.288083 0.324350 -0.328663 -0.353001 -0.096448 -0.273878 0.146219 -0.538001 0.369233 0.297399 0.245801 0.271017 0.278256 0.243068 0.254188 0.260809 0.246852 0.221299 0.221711 0.386617 0.00000 -6.68761802e-01 -8.42437196e-01 -3.85568335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6998 -2.1413 -0.9800 2.9043 -91.7594 -119.5207 -118.0094 -1.7469 7.8751 3.6164 18.0038 -9.7575 -8.2463 -1.7469 7.8751 3.6164 -122.7381 -119.1899 11.1734 9.7073 -81.4231 -39.6847 -21.3957 -27.9488 4.8029 -7.3061 -5951.6064 -2476.2525 -279.0399 -63.4444 232.3308 -345.3133 -55.1119 -15.6328 -47.1871 -1483.9002 -1278.6135 -460.3211 3.0261 0.2266 -55.5831 0 -1280.0641277 7.004E-9 3.037E-5 13.3853888,-7.2544997,-6.1308891,-1.2987449,5.854978,2.688698 C01 [X(C14H12Cl1N1O3)] -0.6687618 -0.8424372 -0.3855683 @ -0.000001463 0.000026695 0.000009679 0.000017426 -0.000010412 -0.000009584 0.000101079 -0.000013690 0.000028575 0.000078558 0.000078166 -0.000006069 0.000004799 -0.000009865 -0.000019940 0.000056767 -0.000012425 0.000011048 -0.000034641 -0.000002103 0.000006417 -0.000001063 0.000013049 0.000006831 -0.000023006 0.000011493 -0.000011988 0.000011201 -0.000012098 -0.000012688 0.000038531 -0.000019124 -0.000006943 0.000001265 -0.000011357 -0.000010031 -0.000006158 0.000024414 0.000022796 -0.000018009 0.000009375 0.000006423 -0.000026636 -0.000005678 -0.000006898 0.000016101 -0.000041664 -0.000005555 -0.000011820 0.000016258 0.000019134 -0.000201989 -0.000058357 -0.000013241 0.000009950 -0.000020103 -0.000017861 -0.000005652 0.000013314 0.000013863 0.000009821 0.000000802 0.000008840 0.000000314 0.000002577 0.000001286 -0.000011656 -0.000002387 0.000003430 0.000002920 0.000004202 0.000005336 0.000008599 -0.000001724 -0.000009116 0.000000826 -0.000000403 0.000000124 0.000004493 -0.000005845 -0.000009061 -0.000007732 0.000000959 -0.000002273 -0.000001862 0.000008929 0.000004708 -0.000003260 0.000011705 0.000005702 -0.000007704 0.000005297 -0.000012948 265.60769999999985 AuxInfo=1/0/N:19,17,10,11,14,15,12,9,16,7,13,8,6,18,1,5,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s2;s10s13;s11s13;s1s9;s12s16;s3s4s8;s2;s5;s9;s10;s11;s12;s14;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000066674 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.60769999999985 0 1 AuxInfo=1/0/N:19,17,10,11,14,15,12,9,16,7,13,8,6,18,1,5,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s2;s10s13;s11s13;s1s9;s12s16;s3s4s8;s2;s5;s9;s10;s11;s12;s14;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1030.inp" -scrdir="/scratch/" chk=000066674-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 000066674 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000192 0.000040 0.024435 0.009194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.961101e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.7811944084 222 516 222 72 72 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 31 31 31 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 0 265.60769999999985 AuxInfo=1/0/N:19,17,10,11,14,15,12,9,16,7,13,8,6,18,1,5,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s2;s10s13;s11s13;s1s9;s12s16;s3s4s8;s2;s5;s9;s10;s11;s12;s14;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.303883 0.000000 6.774153 9.888293 0.000000 6.927278 7.945638 2.312646 0.000000 5.234896 5.668877 4.272417 2.672011 0.000000 4.114537 6.643619 3.752594 2.956220 1.384936 0.000000 5.600516 4.243569 5.682696 3.914361 1.426469 2.530662 0.000000 4.626622 8.019600 2.406500 2.442575 2.455127 1.451542 3.819106 0.000000 2.771755 6.595067 4.875995 4.380108 2.465523 1.432010 3.039100 2.471233 0.000000 6.769478 3.762832 6.451478 4.408783 2.441985 3.695464 1.416569 4.857341 4.270778 0.000000 5.294469 3.687906 6.568070 5.027245 2.502319 3.161789 1.423500 4.527085 3.162496 2.442896 0.000000 4.082238 9.091841 2.752969 3.698600 3.747947 2.486542 5.011537 1.423737 2.829218 6.127410 5.509858 0.000000 7.294837 1.403134 8.493948 6.571194 4.268497 5.276843 2.843873 6.636647 5.339665 2.444065 2.448836 7.743352 0.000000 7.539731 2.499697 7.837678 5.767815 3.747373 4.936698 2.463556 6.187154 5.283415 1.411628 2.830336 7.411618 1.416774 0.000000 6.226643 2.384977 7.927620 6.249893 3.776682 4.536942 2.455216 5.920078 4.416121 2.816225 1.404415 6.896372 1.418018 2.451438 0.000000 1.823593 7.871754 4.997780 5.130287 3.723380 2.444069 4.430178 2.803290 1.395631 5.654425 4.459667 2.405475 6.667360 6.665464 5.667546 0.000000 2.788932 9.056260 4.152786 4.903998 4.270131 2.885428 5.288699 2.469882 2.477034 6.491193 5.512749 1.400963 7.786576 7.646758 6.818889 1.416505 0.000000 6.089544 8.497777 1.400204 1.274743 2.880797 2.528668 4.288510 1.463807 3.818348 5.064076 5.228810 2.500420 7.100934 6.447744 6.571154 4.266600 3.797837 0.000000 9.500821 1.464704 10.688576 8.608798 6.535461 7.626715 5.147585 8.959039 7.697469 4.301225 4.898177 10.107726 2.450886 2.890653 3.725267 9.011001 10.160317 9.297213 0.000000 6.108738 6.198928 3.774464 1.803293 1.037356 2.036535 2.121097 2.545704 3.350430 2.700676 3.330130 3.961526 4.808962 4.069522 4.506358 4.478177 4.768999 2.396293 6.921022 0.000000 2.885118 5.742219 5.867801 5.078703 2.726870 2.193533 2.752408 3.468188 1.091284 3.905159 2.581537 3.919429 4.574567 4.689439 3.637741 2.161165 3.455911 4.712757 6.875766 3.737620 0.000000 7.264720 4.663727 6.135649 4.012438 2.648211 3.901849 2.173564 4.837586 4.689664 1.095873 3.435875 6.156067 3.436098 2.172854 3.912069 6.011978 6.683507 4.806777 4.959770 2.553493 4.503023 0.000000 4.649746 4.546232 6.357565 5.143323 2.757794 2.979191 2.188323 4.248829 2.757655 3.438663 1.094189 5.037709 3.434739 3.923470 2.161901 3.874571 4.913450 5.117082 5.852931 3.643689 2.297218 4.345950 0.000000 4.954005 10.096191 2.346514 3.959309 4.615561 3.465639 5.951475 2.164014 3.922134 7.008263 6.514494 1.093096 8.732417 8.334861 7.912246 3.407048 2.166044 2.685381 11.082734 4.643263 5.012299 6.936727 6.041884 0.000000 8.500193 2.794807 8.514564 6.357308 4.607539 5.839173 3.445033 7.018766 6.249469 2.166702 3.924041 8.278143 2.193705 1.093883 3.451908 7.623539 8.571627 7.150538 2.592317 4.776445 5.672632 2.485933 5.017055 9.163436 0.000000 6.374823 2.563037 8.695168 7.147472 4.676770 5.266084 3.452970 6.632953 4.948185 3.910113 2.180015 7.484914 2.166596 3.433919 1.094120 6.061653 7.266290 7.379610 4.024317 5.452537 4.112399 5.005969 2.503787 8.511606 4.347451 0.000000 2.920852 10.024100 4.790893 5.857514 5.361986 3.977188 6.357699 3.465684 3.459404 7.564180 6.506115 2.182668 8.787755 8.696653 7.776558 2.189350 1.091969 4.682000 11.154920 5.845419 4.345688 7.756771 5.841956 2.522810 9.625039 8.148908 0.000000 10.194465 2.048418 11.715461 9.657581 7.535584 8.581237 6.126957 9.938894 8.560678 5.367512 5.719970 11.050401 3.327601 3.963085 4.433188 9.836426 11.033474 10.323305 1.099700 7.959743 7.685441 6.056048 6.594540 12.044134 3.685995 4.491817 12.001558 0.000000 10.033858 2.133986 10.511898 8.336116 6.525191 7.733731 5.206311 8.979529 8.000754 4.232292 5.131073 10.216012 2.777247 2.878566 4.095340 9.361750 10.414910 9.146351 1.107621 6.754312 7.287213 4.761616 6.118250 11.135454 2.384955 4.517768 11.448466 1.804467 0.000000 9.374355 2.133263 10.665145 8.605493 6.528367 7.584353 5.192515 8.914118 7.622082 4.219449 5.126907 10.040044 2.772636 2.874893 4.092896 8.915586 10.071203 9.274363 1.107565 6.917639 6.788550 4.743111 6.130403 11.017029 2.387114 4.525086 11.054856 1.804704 1.809952 0.000000 7.732772 10.237376 0.994303 2.346203 4.751545 4.474343 6.113803 3.247244 5.705351 6.729406 7.087409 3.741388 8.855017 8.102638 8.398341 5.939617 5.142194 1.954361 10.947897 4.069189 6.645745 6.305350 6.968319 3.312802 8.693706 9.210117 5.781043 11.990525 10.675350 10.936983 0.000000 C14H12ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:19,17,10,11,14,15,12,9,16,7,13,8,6,18,1,5,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31ClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s2;s10s13;s11s13;s1s9;s12s16;s3s4s8;s2;s5;s9;s10;s11;s12;s14;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4669324 0.1757068 0.1311421 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= 10153 NPrTT= 51794 LenC2= 8600 LenP2D= 27676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1279.75535907095 -1279.86163583903 -0.106276768078 -1279.95138735750 -0.089751518470 -1279.16236006980 0.789027287696 -1279.98165891461 -0.819298844804 -1280.06124798892 -0.079589074310 -1280.06353081765 -0.002282828727 -1280.06405118508 -0.000520367431 -1280.06412349559 -0.000072310516 -1280.06413532255 -0.000011826956 -1280.06413570378 -0.000000381234 -1280.06413489147 0.000000812309 -1280.06413616452 -0.000001273045 -1280.06413621241 -0.000000047896 -1280.06413628103 -0.000000068612 -1280.06413628327 -0.000000002240 -1280.06413628348 -0.000000000218 -1280.06413628354 -0.000000000057 -1280.06413628356 -0.000000000018 -1280.06413628 19 1.274851637532e+03 -5.836176577681e+03 1.866479609457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921936. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 8.49D+02 1.74D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 1.93D+02 2.94D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 9.63D-01 1.28D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 8.67D-04 3.16D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 2.64D-07 4.01D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.59D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 3.40D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.549 -4.190 211.202 7.306 11.729 91.734 555.993 -6.909 441.780 15.750 42.028 159.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2090.600S 2017-05-30T17:15:36.000+02:00 -100.70701 -18.81514 -18.79780 -18.77250 -14.03140 -10.04382 -9.97867 -9.97812 -9.97019 -9.95584 -9.95343 -9.93390 -9.92656 -9.92090 -9.91812 -9.91697 -9.91643 -9.91614 -9.91209 -9.18605 -7.01173 -6.99825 -6.99764 -1.02139 -0.97338 -0.93885 -0.88142 -0.81339 -0.78368 -0.76355 -0.70477 -0.70107 -0.68880 -0.67648 -0.63911 -0.60065 -0.57833 -0.57055 -0.54870 -0.53757 -0.49672 -0.48878 -0.47292 -0.46782 -0.44012 -0.43429 -0.41802 -0.41719 -0.41377 -0.40715 -0.40207 -0.39708 -0.38778 -0.37991 -0.36625 -0.36198 -0.35722 -0.34753 -0.34144 -0.33040 -0.32741 -0.31596 -0.29112 -0.28621 -0.28038 -0.27242 -0.27019 -0.24450 -0.23780 -0.23261 -0.21651 -0.17737 -0.09348 -0.05173 -0.04833 -0.01893 -0.01711 -0.00531 0.03596 0.03869 0.08238 0.08447 0.08817 0.10400 0.11003 0.11285 0.13445 0.13766 0.14314 0.14510 0.15136 0.15739 0.16352 0.16621 0.17440 0.18257 0.18777 0.19601 0.20192 0.21421 0.22660 0.23103 0.24618 0.25391 0.26328 0.27027 0.27982 0.28393 0.28656 0.28854 0.29497 0.29782 0.30728 0.32418 0.33211 0.33552 0.34763 0.35371 0.35523 0.36285 0.36367 0.37103 0.37935 0.38543 0.38730 0.39395 0.39858 0.40096 0.40367 0.40825 0.41679 0.41811 0.42513 0.43743 0.45141 0.46574 0.46660 0.47774 0.48591 0.50549 0.51232 0.51965 0.53060 0.56408 0.57576 0.59380 0.59922 0.60817 0.61276 0.62492 0.62942 0.64490 0.65201 0.66622 0.68345 0.68815 0.69461 0.71165 0.73078 0.75509 0.77628 0.78111 0.78659 0.79743 0.82344 0.84826 0.85883 0.89328 0.90604 0.91855 0.92837 0.93731 0.94509 0.96449 0.97334 0.99268 1.01924 1.03466 1.03790 1.04080 1.04648 1.06612 1.08221 1.11016 1.13493 1.14781 1.16386 1.19800 1.22259 1.24988 1.27992 1.33014 1.34806 1.44191 1.46659 1.51886 1.61061 1.71630 1.78585 5.87136 5.90631 5.90810 8.81665 22.24065 22.30632 22.47084 22.50741 22.52309 22.54899 22.56587 22.58921 22.61649 22.67341 22.68698 22.70223 22.76636 22.76889 31.54668 41.45975 41.53896 41.55397 217.71999 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 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.054581 -0.264401 -0.437283 -0.322222 -0.511365 0.336248 0.431823 0.052848 -0.324131 -0.437058 -0.358547 -0.288086 0.324229 -0.328556 -0.353078 -0.096428 -0.273886 0.146212 -0.538018 0.369236 0.297357 0.245842 0.270982 0.278269 0.243073 0.254220 0.260800 0.246854 0.221309 0.221716 0.386621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N C C C C C C C C C C C C C C -0.054581 -0.264401 -0.050662 -0.322222 -0.142129 0.336248 0.431823 0.052848 -0.026774 -0.191215 -0.087565 -0.009816 0.324229 -0.085483 -0.098858 -0.096428 -0.013086 0.146212 0.151861 0.00000 -7.02271687e-01 -8.35320987e-01 -3.38193672e-01 3.10548902e+02 -4.19030526e+00 2.11202271e+02 7.30634862e+00 1.17286353e+01 9.17343158e+01 -6.4558 -2.0145 -0.0021 -0.0016 -0.0016 3.4713 28.7610 38.4526 61.2352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7549 38.4523 61.2341 81.3315 87.0650 106.1611 151.7044 160.6783 186.1907 218.4978 228.1703 244.7467 270.8069 299.8013 318.4722 347.9665 384.5474 415.6781 434.2207 441.7840 486.8895 509.1538 515.3307 556.3621 564.8203 581.7749 601.1071 634.0236 644.1432 670.4813 710.2218 733.6220 739.3549 760.0989 797.3624 806.4609 810.9833 825.6686 847.7285 872.4010 910.6223 933.2188 963.1076 967.1651 987.8723 999.6369 1006.9046 1078.3066 1113.1270 1114.7284 1119.7824 1156.9198 1166.2411 1177.1030 1214.3128 1230.2991 1255.9373 1299.5351 1304.2735 1330.2352 1365.0104 1394.0845 1424.1548 1432.4194 1436.8570 1457.2474 1467.2253 1473.1402 1497.6143 1511.0284 1572.1419 1576.6803 1609.9197 1626.8529 1635.9318 2959.0450 3046.5495 3126.5316 3136.4727 3149.5028 3165.1371 3170.7399 3172.1087 3186.7260 3191.8814 3263.2170 3535.6417 4.6834 5.5282 5.0624 7.9395 4.4880 6.6175 6.0110 6.0786 5.0958 2.1907 4.1759 1.8876 4.9781 10.8401 6.5235 6.0661 5.3878 3.0147 4.1765 3.6153 7.0289 5.2497 2.7337 6.4245 1.3171 3.6060 4.7565 6.0823 6.7081 4.2155 3.8494 3.0293 5.0982 4.6797 1.2821 1.4607 1.6721 1.8247 2.6447 1.4482 6.1147 1.3740 1.3138 1.3386 8.3600 2.6118 5.4461 2.1774 1.2643 1.3253 1.6382 1.3279 1.6048 1.2023 2.3689 2.9614 1.7421 1.4554 1.6389 2.8324 6.0166 8.8332 4.1596 3.4924 1.1809 2.5745 1.0500 1.0784 2.7644 3.8179 6.8145 6.6304 3.5106 5.6331 3.3880 1.0331 1.1039 1.0991 1.0892 1.0883 1.0947 1.0884 1.0968 1.0920 1.0976 1.0797 1.0641 0.0023 0.0048 0.0112 0.0309 0.0200 0.0439 0.0815 0.0925 0.1041 0.0616 0.1281 0.0666 0.2151 0.5741 0.3898 0.4327 0.4694 0.3069 0.4640 0.4157 0.9817 0.8018 0.4277 1.1717 0.2476 0.7191 1.0126 1.4406 1.6399 1.1165 1.1440 0.9606 1.6420 1.5930 0.4803 0.5597 0.6479 0.7329 1.1198 0.6494 2.9875 0.7050 0.7180 0.7377 4.8068 1.5377 3.2532 1.4917 0.9230 0.9703 1.2103 1.0472 1.2860 0.9815 2.0581 2.6410 1.6190 1.4482 1.6427 2.9530 6.6050 10.1146 4.9707 4.2220 1.4365 3.2211 1.3318 1.3788 3.6531 5.1360 9.9236 9.7114 5.3609 8.7841 5.3422 5.3295 6.0367 6.3304 6.3129 6.3603 6.4616 6.4472 6.5027 6.5340 6.5882 6.7743 7.8377 1.1767 0.3528 0.5625 0.1019 2.4013 1.8244 1.7970 3.2714 1.2767 0.0860 3.0616 0.6111 3.9601 2.6622 1.5580 7.4508 1.4101 0.7659 20.6933 17.4672 29.9918 32.0964 31.4078 8.7073 87.4017 19.3447 2.2906 13.8086 15.9484 42.9290 3.0407 5.4510 13.0325 19.2243 96.0936 17.1031 1.5916 41.1210 97.7587 10.0897 55.4668 1.3955 0.3805 0.9256 51.4620 18.6933 354.9301 68.0591 0.9987 11.6471 165.9202 0.3342 150.4411 50.4278 96.8316 164.7695 56.3881 0.9299 3.6611 159.8628 14.5306 1.7646 1.0030 147.7157 37.0822 120.3382 13.7571 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