Gaussian 09 GINC-KIMIK2034 CBGUSER 000292749 EM64L-G09RevD.01 9-Apr-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 285.0645999999998 0 1 AuxInfo=1/0/N:18,19,15,13,11,14,10,17,12,9,8,7,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:30ClClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s7;s8;s1s10;s11s12;s9;s9;s3s5s8;s2s14;s15;s17s18;s4;s10;s11;s13;s14;s15;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2022.inp" -scrdir="/scratch/" chk=000292749.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 000292749 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 17 18 18 19 12 17 16 7 9 20 6 16 28 29 30 8 10 11 16 14 15 12 21 13 22 13 23 17 24 18 25 19 19 26 27 1.7262 1.7273 1.2348 1.394 1.4272 1.0462 1.4188 1.3982 1.0192 1.0314 1.032 1.4297 1.4217 1.4081 1.4775 1.4064 1.4122 1.3818 1.0917 1.3875 1.0934 1.4041 1.0881 1.3946 1.0905 1.3941 1.0895 1.3949 1.4003 1.0915 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 6 16 5 5 29 4 4 8 7 7 11 4 4 14 7 7 12 8 8 13 1 1 10 11 11 12 9 9 17 9 9 18 3 3 5 2 2 14 15 15 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 20 20 16 28 28 29 30 30 8 10 10 11 16 16 14 15 15 12 21 21 13 22 22 10 13 13 12 23 23 17 24 24 18 25 25 5 8 8 14 19 19 19 26 26 18 27 27 126.2023 117.4892 116.307 121.9597 112.7093 124.9666 109.2031 109.7182 105.2018 119.5299 121.3763 119.0598 119.114 120.0369 120.8365 121.9784 117.5391 120.4075 119.1745 120.441 120.3401 121.7635 119.5777 118.6562 118.8959 118.3375 122.7621 118.083 121.2863 120.6283 118.0456 121.3534 120.5873 119.6485 120.3267 120.0234 117.6221 124.3351 118.0401 118.4476 118.8291 122.7224 120.8463 119.6429 119.5103 118.3187 120.8697 120.8114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 20 20 7 7 20 20 16 16 28 28 6 6 28 28 4 4 10 10 4 4 8 8 7 7 16 16 7 7 11 11 4 4 15 15 4 4 14 14 7 7 21 21 8 8 22 22 1 1 10 10 9 9 24 24 9 9 25 25 2 2 14 14 15 15 26 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 9 9 9 9 6 6 6 6 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 10 8 10 14 15 14 15 29 30 29 30 3 8 3 8 11 16 11 16 12 21 12 21 13 22 13 22 3 5 3 5 17 24 17 24 18 25 18 25 1 13 1 13 12 23 12 23 11 23 11 23 2 19 2 19 19 26 19 26 18 27 18 27 17 27 17 27 -165.2485 16.8928 15.2089 -162.6498 36.2832 -146.8582 -144.1695 32.6892 -62.2054 52.6165 124.4027 -120.7754 -0.2527 -179.6738 172.3043 -7.1168 -175.7247 2.9926 2.1838 -179.0988 177.1841 -0.4003 -0.6844 -178.2688 -2.3888 177.0146 178.9044 -1.6922 -25.042 154.3369 153.6529 -26.9682 177.9963 -0.6681 1.2261 -177.4383 -177.7744 2.6724 -0.864 179.5828 -179.9253 -0.7134 -2.3385 176.8735 1.0208 -179.5414 -178.3879 1.0499 179.7837 0.342 0.5676 -178.8741 179.6353 -0.7078 -1.6896 177.9672 -0.0592 -179.8017 179.4953 -0.2471 179.4692 -0.3435 -0.1864 -179.9991 0.5765 -179.6106 -179.6807 0.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 10440 NPrTT= 52433 LenC2= 8913 LenP2D= 28413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.48D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.01168 0.01290 0.01512 0.01586 0.01649 0.01728 0.01799 0.01869 0.01952 0.02018 0.02038 0.02055 0.02074 0.02106 0.02112 0.02132 0.02138 0.02143 0.02156 0.02166 0.02189 0.02280 0.02638 0.04332 0.05235 0.05786 0.14753 0.15598 0.15860 0.15971 0.15993 0.16000 0.16007 0.16012 0.16034 0.16076 0.16237 0.18938 0.21990 0.22009 0.22533 0.23163 0.23453 0.23506 0.24273 0.24630 0.24989 0.24996 0.25032 0.26354 0.27976 0.32811 0.33557 0.34430 0.34648 0.34699 0.34897 0.34974 0.35030 0.35635 0.36296 0.38617 0.40219 0.40816 0.40935 0.41627 0.41808 0.42519 0.42705 0.43217 0.43776 0.44520 0.44749 0.45344 0.45471 0.45982 0.46410 0.46931 0.47552 0.50322 0.54131 0.80710 0.83571 RFO step: Lambda=-4.98736647D-07. 1 2 3 0.00162429 0.00000362 0.00000000 0.00000364 0.00000021 0.00000021 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.44253 3.45426 2.43434 2.63129 2.67091 1.97063 2.68349 2.62620 1.92616 1.94658 1.94816 2.73775 2.70040 2.68542 2.81493 2.69040 2.69142 2.64167 2.06191 2.65574 2.07051 2.66919 2.06389 2.65545 2.06397 2.66101 2.07011 2.65965 2.67509 2.06940 2.06528 2.26200 1.96018 2.06053 2.13417 2.00889 2.12855 1.92479 1.92302 1.92134 2.07815 2.13541 2.06856 2.07649 2.09519 2.11129 2.14957 2.05334 2.07835 2.09033 2.10006 2.09109 2.13634 2.09056 2.05555 2.06658 2.06935 2.14690 2.04727 2.12227 2.11341 2.07281 2.11661 2.09246 2.10212 2.08080 2.10023 2.07924 2.14922 2.05460 2.06099 2.07292 2.14918 2.11321 2.08801 2.08190 2.05038 2.11191 2.12089 -2.89778 0.29419 0.20926 -2.88194 0.51731 -2.69158 -2.58807 0.48623 -1.19853 0.92603 2.10309 -2.05554 -0.03073 3.12697 2.93996 -0.18552 -3.06873 0.05092 0.02442 -3.13911 3.09030 0.01148 -0.00117 -3.07999 -0.03501 3.06454 3.12873 -0.05490 -0.31775 2.80704 2.80146 -0.35694 3.09734 0.01053 0.02396 -3.06286 -3.08946 0.06008 -0.01233 3.13721 -3.12587 -0.01355 -0.04673 3.06559 0.02068 3.13920 -3.07967 0.03884 3.11640 -0.00224 0.00412 -3.11452 -3.14139 -0.01460 -0.05380 3.07299 -0.00969 -3.13881 3.12386 -0.00525 3.11975 -0.01822 -0.00694 3.13828 0.01913 -3.12611 -3.13490 0.00305 -0.00002 -0.00004 -0.00010 -0.00006 0.00011 -0.00002 0.00014 -0.00015 0.00003 -0.00005 -0.00005 -0.00007 -0.00006 -0.00009 0.00007 -0.00004 -0.00006 -0.00014 0.00000 -0.00004 -0.00002 -0.00017 -0.00003 -0.00013 -0.00001 -0.00008 -0.00004 -0.00011 -0.00010 -0.00002 -0.00004 -0.00011 0.00007 0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00007 -0.00011 0.00004 -0.00006 0.00014 -0.00008 -0.00006 0.00006 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00010 0.00010 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00006 0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00017 0.00012 0.00006 0.00005 -0.00001 0.00004 -0.00002 0.00004 -0.00006 0.00008 -0.00008 0.00000 0.00001 0.00012 -0.00012 -0.00011 0.00008 0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00003 -0.00002 0.00006 -0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00009 -0.00002 0.00003 0.00000 0.00002 0.00007 -0.00010 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00011 -0.00012 0.00036 0.00035 0.00078 0.00081 0.00028 0.00031 0.00116 0.00109 0.00061 0.00055 -0.00015 -0.00009 0.00043 0.00048 0.00012 0.00033 0.00013 0.00034 -0.00012 -0.00017 -0.00013 -0.00019 -0.00002 0.00011 -0.00024 -0.00011 -0.00021 -0.00026 0.00001 -0.00004 0.00001 -0.00011 -0.00003 -0.00015 0.00000 0.00002 0.00003 0.00004 -0.00003 0.00003 0.00002 0.00008 -0.00008 0.00004 -0.00020 -0.00009 0.00014 0.00002 0.00008 -0.00004 -0.00001 0.00000 0.00010 0.00011 0.00001 -0.00002 -0.00001 -0.00004 0.00005 0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00036 -0.00031 -0.00005 -0.00008 0.00010 -0.00011 0.00033 -0.00003 0.00003 -0.00001 -0.00003 -0.00017 -0.00012 -0.00007 0.00009 -0.00013 0.00005 -0.00008 0.00003 -0.00008 -0.00004 -0.00009 -0.00002 0.00000 -0.00001 -0.00012 -0.00005 -0.00011 -0.00009 -0.00003 -0.00003 0.00005 0.00012 -0.00017 -0.00015 -0.00019 -0.00017 0.00013 -0.00018 -0.00016 0.00000 -0.00016 0.00014 -0.00017 0.00011 0.00006 0.00010 -0.00005 -0.00006 0.00007 -0.00003 -0.00004 0.00004 -0.00005 0.00001 0.00010 0.00010 -0.00021 0.00013 -0.00001 -0.00012 0.00010 0.00004 -0.00013 -0.00003 0.00001 0.00002 -0.00023 0.00014 0.00009 0.00001 0.00009 -0.00010 0.00003 0.00005 -0.00008 0.00005 0.00000 -0.00005 0.00049 0.00096 0.00050 0.00097 -0.00084 -0.00098 -0.00086 -0.00099 -0.00653 -0.00677 -0.00299 -0.00323 0.00159 0.00178 -0.00219 -0.00200 0.00045 0.00038 -0.00001 -0.00008 -0.00034 -0.00032 0.00013 0.00015 -0.00006 0.00002 0.00001 0.00009 -0.00096 -0.00116 -0.00103 -0.00123 -0.00014 -0.00024 0.00000 -0.00010 0.00008 0.00001 -0.00004 -0.00012 -0.00005 -0.00019 -0.00007 -0.00021 0.00001 0.00017 -0.00007 0.00009 -0.00002 -0.00019 0.00012 -0.00004 -0.00006 0.00009 0.00004 0.00019 0.00000 -0.00010 0.00007 -0.00003 0.00002 0.00015 -0.00013 0.00000 0.00009 -0.00005 0.00019 0.00006 -0.00035 -0.00033 -0.00010 -0.00008 0.00016 -0.00010 0.00032 -0.00007 0.00005 -0.00003 -0.00005 -0.00018 -0.00012 -0.00011 0.00010 -0.00012 0.00000 -0.00012 0.00002 -0.00008 -0.00004 -0.00014 -0.00004 -0.00005 -0.00001 -0.00013 -0.00007 -0.00013 -0.00013 -0.00004 -0.00005 -0.00012 0.00024 -0.00010 -0.00010 -0.00020 -0.00013 0.00011 -0.00014 -0.00022 0.00008 -0.00024 0.00014 -0.00016 0.00023 -0.00006 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00008 0.00005 0.00007 0.00008 -0.00015 0.00011 -0.00001 -0.00009 0.00007 -0.00001 -0.00005 -0.00005 0.00004 0.00002 -0.00021 0.00021 0.00000 0.00003 0.00006 -0.00008 0.00004 0.00004 -0.00008 0.00005 0.00000 -0.00005 0.00038 0.00083 0.00086 0.00132 -0.00006 -0.00017 -0.00058 -0.00068 -0.00538 -0.00568 -0.00238 -0.00268 0.00145 0.00169 -0.00176 -0.00151 0.00057 0.00071 0.00012 0.00026 -0.00046 -0.00049 0.00000 -0.00003 -0.00008 0.00013 -0.00023 -0.00002 -0.00116 -0.00142 -0.00101 -0.00127 -0.00013 -0.00035 -0.00002 -0.00025 0.00008 0.00003 -0.00002 -0.00008 -0.00008 -0.00016 -0.00005 -0.00013 -0.00006 0.00021 -0.00027 0.00000 0.00011 -0.00016 0.00019 -0.00008 -0.00008 0.00008 0.00014 0.00030 0.00001 -0.00012 0.00006 -0.00007 0.00006 0.00018 -0.00010 0.00002 0.00005 -0.00007 0.00018 0.00006 3.44218 3.45393 2.43424 2.63121 2.67107 1.97053 2.68382 2.62614 1.92620 1.94655 1.94811 2.73757 2.70028 2.68532 2.81502 2.69028 2.69142 2.64155 2.06193 2.65566 2.07047 2.66905 2.06385 2.65540 2.06396 2.66088 2.07004 2.65952 2.67496 2.06937 2.06524 2.26188 1.96042 2.06043 2.13407 2.00869 2.12842 1.92490 1.92288 1.92112 2.07824 2.13517 2.06869 2.07633 2.09542 2.11123 2.14957 2.05336 2.07833 2.09036 2.10005 2.09108 2.13638 2.09048 2.05560 2.06665 2.06943 2.14675 2.04738 2.12226 2.11332 2.07288 2.11660 2.09241 2.10207 2.08084 2.10024 2.07903 2.14943 2.05460 2.06102 2.07298 2.14910 2.11325 2.08805 2.08182 2.05043 2.11191 2.12084 -2.89741 0.29503 0.21012 -2.88063 0.51725 -2.69175 -2.58864 0.48555 -1.20391 0.92035 2.10070 -2.05822 -0.02928 3.12866 2.93821 -0.18703 -3.06816 0.05164 0.02454 -3.13885 3.08984 0.01099 -0.00117 -3.08003 -0.03509 3.06467 3.12850 -0.05493 -0.31891 2.80562 2.80045 -0.35821 3.09721 0.01017 0.02394 -3.06310 -3.08938 0.06010 -0.01234 3.13714 -3.12595 -0.01371 -0.04678 3.06547 0.02062 3.13941 -3.07994 0.03885 3.11651 -0.00241 0.00431 -3.11460 -3.14146 -0.01452 -0.05365 3.07329 -0.00969 -3.13893 3.12393 -0.00532 3.11981 -0.01804 -0.00704 3.13830 0.01918 -3.12618 -3.13472 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000047 0.008853 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.193527e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 17 18 18 19 12 17 16 7 9 20 6 16 28 29 30 8 10 11 16 14 15 12 21 13 22 13 23 17 24 18 25 19 19 26 27 1.8217 1.8279 1.2882 1.3924 1.4134 1.0428 1.42 1.3897 1.0193 1.0301 1.0309 1.4488 1.429 1.4211 1.4896 1.4237 1.4242 1.3979 1.0911 1.4054 1.0957 1.4125 1.0922 1.4052 1.0922 1.4081 1.0955 1.4074 1.4156 1.0951 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 9 6 6 16 5 5 29 4 4 8 7 7 11 4 4 14 7 7 12 8 8 13 1 1 10 11 11 12 9 9 17 9 9 18 3 3 5 2 2 14 15 15 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 20 20 16 28 28 29 30 30 8 10 10 11 16 16 14 15 15 12 21 21 13 22 22 10 13 13 12 23 23 17 24 24 18 25 25 5 8 8 14 19 19 19 26 26 18 27 27 129.6028 112.3098 118.0597 122.2791 115.1011 121.9569 110.2825 110.181 110.0848 119.0694 122.35 118.5195 118.9742 120.0455 120.9681 123.1615 117.6476 119.0809 119.7671 120.3249 119.8106 122.4034 119.7805 117.7742 118.4062 118.5648 123.0084 117.3001 121.5968 121.0895 118.7635 121.273 119.8892 120.4429 119.2213 120.3342 119.1317 123.1413 117.7202 118.0863 118.7695 123.1389 121.0778 119.6343 119.2841 117.478 121.0037 121.518 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 20 20 7 7 20 20 16 16 28 28 6 6 28 28 4 4 10 10 4 4 8 8 7 7 16 16 7 7 11 11 4 4 15 15 4 4 14 14 7 7 21 21 8 8 22 22 1 1 10 10 9 9 24 24 9 9 25 25 2 2 14 14 15 15 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 9 9 9 9 6 6 6 6 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 10 8 10 14 15 14 15 29 30 29 30 3 8 3 8 11 16 11 16 12 21 12 21 13 22 13 22 3 5 3 5 17 24 17 24 18 25 18 25 1 13 1 13 12 23 12 23 11 23 11 23 2 19 2 19 19 26 19 26 18 27 18 27 17 27 17 -166.0308 16.856 11.9899 -165.1232 29.6397 -154.216 -148.2853 27.859 -68.6708 53.0575 120.4979 -117.7737 -1.7607 179.1624 168.4475 -10.6295 -175.8254 2.9177 1.399 -179.8578 177.0611 0.6578 -0.0672 -176.4705 -2.0057 175.5855 179.2632 -3.1457 -18.2056 160.8314 160.512 -20.4509 177.4646 0.603 1.3728 -175.4888 -177.0132 3.4421 -0.7062 179.749 -179.0994 -0.7765 -2.6775 175.6455 1.1849 179.8627 -176.4522 2.2256 178.5564 -0.1286 0.2359 -178.449 -179.9883 -0.8366 -3.0823 176.0695 -0.5554 -179.8407 178.9842 -0.3011 178.7485 -1.0437 -0.3977 179.8101 1.0959 -179.1131 -179.6164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0645999999998 AuxInfo=1/0/N:18,19,15,13,11,14,10,17,12,9,8,7,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:30ClClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s7;s8;s1s10;s11s12;s9;s9;s3s5s8;s2s14;s15;s17s18;s4;s10;s11;s13;s14;s15;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.342890 0.000000 6.773685 7.660005 0.000000 5.135908 5.165042 2.684146 0.000000 6.756694 8.721942 2.254019 4.191867 0.000000 8.168455 9.680770 2.723886 5.129943 1.418758 0.000000 4.004906 5.605383 2.938454 1.393955 3.732692 4.946043 0.000000 4.516241 6.890668 2.401193 2.439592 2.465796 3.791516 1.429678 0.000000 5.483091 3.988001 3.956962 1.427171 5.542954 6.413548 2.515943 3.781161 0.000000 2.682210 5.183259 4.344208 2.455241 4.891119 6.202517 1.421748 2.457630 2.997976 0.000000 3.975137 7.654267 3.618864 3.716261 2.912897 4.315339 2.446571 1.408104 4.955780 2.805787 0.000000 1.726172 6.171308 5.070469 3.701215 5.073700 6.475572 2.417873 2.790138 4.374859 1.381807 2.393958 0.000000 2.693001 7.362347 4.813628 4.228182 4.279555 5.689683 2.835409 2.442305 5.218321 2.445598 1.387496 1.404142 0.000000 5.148636 2.687653 5.029984 2.478060 6.262003 7.227383 3.081718 4.399535 1.406403 3.072424 5.370069 4.345112 5.371488 0.000000 6.641330 4.504296 4.471880 2.427885 6.399668 7.081813 3.690740 4.851386 1.412152 4.223106 6.093648 5.595995 6.428419 2.445937 0.000000 5.993654 7.662885 1.234797 2.857800 1.398195 2.463302 2.518259 1.477487 4.248509 3.812850 2.509695 4.267589 3.792044 5.089236 5.075102 0.000000 6.072013 1.727273 6.248082 3.728241 7.602190 8.497456 4.447025 5.785952 2.401540 4.309900 6.747391 5.536294 6.665115 1.394636 2.777033 6.423907 0.000000 7.368613 3.987970 5.824003 3.709495 7.718927 8.379988 4.892379 6.138839 2.426019 5.190479 7.333777 6.556756 7.536253 2.813704 1.394137 6.419886 2.399956 0.000000 7.129840 2.693111 6.612676 4.236440 8.267561 9.035500 5.217244 6.551422 2.810792 5.242607 7.633440 6.546509 7.655048 2.448269 2.430306 7.019303 1.394909 1.400298 0.000000 6.030728 5.981982 1.887401 1.046194 3.792722 4.506136 2.093783 2.616271 2.110631 3.366677 4.003940 4.495792 4.785040 3.326198 2.634651 2.468042 4.463194 3.996116 4.761214 0.000000 2.825702 4.369549 5.048550 2.712079 5.859986 7.117554 2.187666 3.453114 2.705689 1.091684 3.896603 2.150615 3.428762 2.519517 3.833247 4.701550 3.546850 4.571961 4.469358 3.724539 0.000000 4.831774 8.683686 3.895853 4.600395 2.614837 3.910471 3.438603 2.167501 5.913420 3.898765 1.093360 3.383909 2.139060 6.386003 6.998003 2.723925 7.773942 8.281638 8.639955 4.710399 4.989124 0.000000 2.838372 8.193505 5.753266 5.315914 4.940102 6.313616 3.923347 3.432336 6.283815 3.424352 2.162664 2.170784 1.088087 6.364545 7.494609 4.671229 7.620948 8.578399 8.649660 5.855915 4.315409 2.477117 0.000000 4.504641 2.832558 5.128663 2.743913 5.971859 7.040074 2.880598 4.082193 2.182454 2.664215 4.862443 3.746271 4.747715 1.090486 3.441646 4.932586 2.163775 3.903690 3.430699 3.673124 2.266985 5.873209 5.678982 0.000000 7.153316 5.593740 4.095745 2.642672 6.214135 6.765559 3.929494 4.886791 2.175941 4.665961 6.171524 5.983916 6.659633 3.433294 1.089453 4.891222 3.866478 2.156489 3.415250 2.466328 4.443138 6.980829 7.724305 4.345423 0.000000 8.328624 4.850951 6.443520 4.580412 8.469814 9.024932 5.814226 7.004465 3.415386 6.164930 8.230061 7.524982 8.480204 3.905194 2.154116 7.170423 3.391352 1.091495 2.158225 4.704497 5.552208 9.145627 9.523941 4.995109 2.479103 0.000000 7.938393 2.845850 7.673225 5.325044 9.337249 10.080352 6.287562 7.631181 3.899394 6.232498 8.690782 7.497707 8.655986 3.431092 3.418854 8.100557 2.165459 2.169708 1.088641 5.830165 5.391432 9.706960 9.625973 4.323142 4.316435 2.495609 0.000000 6.539506 8.972428 3.198818 4.765046 1.019165 2.041569 4.063182 2.720667 6.091821 5.014417 2.703720 4.948258 3.976832 6.639476 7.085708 2.151039 8.004284 8.376039 8.800790 4.544035 6.041786 2.176982 4.468641 6.191018 7.002851 9.193924 9.865089 0.000000 8.529000 10.177792 2.736319 5.354614 2.009805 1.031415 5.245009 4.114761 6.661562 6.528333 4.659123 6.827899 6.044671 7.624619 7.179792 2.742058 8.878396 8.510679 9.298894 4.621402 7.426058 4.232242 6.666676 7.546031 6.716961 9.067956 10.347430 2.737919 0.000000 8.514371 9.303622 2.624808 4.957254 2.016410 1.032004 5.022888 4.083965 6.110992 6.352269 4.852022 6.809081 6.194842 6.919242 6.693699 2.690146 8.108721 7.923935 8.580828 4.257807 7.171671 4.630758 6.919749 6.806498 6.392246 8.533170 9.590672 2.725750 1.639230 0.000000 0.3539981 0.1930428 0.1371683 -14.02910 -10.01813 -9.97586 -9.97258 -9.96562 -9.96294 -9.93122 -9.93038 -9.92055 -9.91953 -9.91858 -9.91843 -9.91483 -9.91378 -9.19469 -9.18898 -7.01997 -7.01425 -7.00672 -7.00592 -7.00092 -7.00029 -0.99522 -0.90810 -0.88338 -0.83817 -0.83084 -0.78880 -0.76849 -0.74481 -0.70699 -0.69589 -0.68336 -0.66475 -0.59597 -0.58741 -0.57010 -0.55217 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-27.7104 -263.3577 -29.7368 -1491.6442 -1168.7952 -627.5022 86.9224 -82.7823 -42.7495 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 0 285.0645999999998 AuxInfo=1/0/N:18,19,15,13,11,14,10,17,12,9,8,7,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:30ClClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s7;s8;s1s10;s11s12;s9;s9;s3s5s8;s2s14;s15;s17s18;s4;s10;s11;s13;s14;s15;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537874 0.000000 6.917723 7.724450 0.000000 5.242924 5.274746 2.639718 0.000000 6.881258 9.010595 2.309508 4.226724 0.000000 8.295505 9.982869 2.776461 5.176237 1.420044 0.000000 4.114082 5.748063 2.947564 1.392419 3.766745 4.986485 0.000000 4.636972 7.080238 2.444683 2.449077 2.464973 3.797015 1.448755 0.000000 5.655612 4.109886 3.844236 1.413385 5.571282 6.440557 2.538812 3.801242 0.000000 2.774113 5.337376 4.365192 2.471887 4.921269 6.239448 1.428988 2.473422 3.078719 0.000000 4.085104 7.866302 3.698965 3.736496 2.900044 4.306817 2.472432 1.421064 5.001434 2.819614 0.000000 1.821710 6.362110 5.127419 3.732711 5.098025 6.503632 2.445337 2.815364 4.470372 1.397910 2.406446 0.000000 2.788259 7.581957 4.903514 4.268395 4.293346 5.704344 2.877420 2.476863 5.304903 2.469921 1.405356 1.412474 0.000000 5.297016 2.781093 5.001838 2.495185 6.418443 7.390838 3.135872 4.488873 1.423696 3.147324 5.478698 4.451281 5.496341 0.000000 6.904759 4.620126 4.269456 2.427820 6.336467 6.990298 3.735366 4.856888 1.424240 4.368205 6.142161 5.755505 6.551732 2.454884 0.000000 6.126549 7.857054 1.288195 2.872732 1.389727 2.460835 2.545351 1.489595 4.241996 3.841022 2.533135 4.304943 3.836334 5.177073 5.003762 0.000000 6.293310 1.827917 6.185016 3.752804 7.744870 8.637855 4.520426 5.882485 2.434513 4.437657 6.877851 5.701253 6.832908 1.405205 2.792304 6.496905 0.000000 7.688405 4.100474 5.628693 3.725742 7.684927 8.308361 4.962581 6.174562 2.458387 5.374125 7.419374 6.766066 7.705559 2.829899 1.408147 6.371030 2.413156 0.000000 7.436242 2.792578 6.490111 4.271766 8.337139 9.082712 5.307807 6.635303 2.860579 5.425865 7.763026 6.764495 7.850750 2.473412 2.458607 7.044654 1.407424 1.415597 0.000000 6.093946 6.120293 1.751694 1.042813 3.712340 4.454817 2.031924 2.520956 2.114647 3.340169 3.925128 4.465144 4.741286 3.366008 2.638920 2.370787 4.510071 4.020168 4.813271 0.000000 2.883093 4.504119 5.056436 2.735061 5.898804 7.165773 2.192493 3.469616 2.816514 1.091117 3.908820 2.158988 3.446544 2.583618 4.039108 4.731754 3.690423 4.823673 4.701630 3.732670 0.000000 4.934243 8.914973 3.998849 4.624132 2.591943 3.890113 3.468041 2.183249 5.954588 3.913893 1.095666 3.393663 2.147223 6.505051 7.024287 2.751828 7.909205 8.344102 8.759413 4.629653 5.001838 0.000000 2.924044 8.429422 5.854559 5.360067 4.950485 6.321094 3.969387 3.469840 6.378535 3.455067 2.185454 2.186568 1.092163 6.500286 7.629451 4.717763 7.806534 8.765308 8.865702 5.813518 4.339030 2.488731 0.000000 4.569817 2.888609 5.182176 2.775078 6.223028 7.308232 2.940270 4.213475 2.198692 2.680748 5.000148 3.807211 4.866173 1.092207 3.454772 5.092761 2.167290 3.920262 3.450292 3.725023 2.206951 6.037194 5.806544 0.000000 7.418145 5.715565 3.825267 2.632395 6.052041 6.560044 3.955406 4.848143 2.179862 4.802198 6.179828 6.129949 6.756920 3.445133 1.095453 4.748956 3.887737 2.177386 3.450174 2.443600 4.646469 6.955441 7.831509 4.361711 0.000000 8.685303 4.964523 6.205961 4.595900 8.379242 8.878727 5.884791 7.024777 3.447727 6.365156 8.306624 7.753591 8.656820 3.924971 2.169570 7.083722 3.408805 1.095081 2.172474 4.722419 5.830042 9.189612 9.720568 5.015158 2.502886 0.000000 8.267363 2.926878 7.546694 5.364648 9.410908 10.127785 6.384488 7.721926 3.953380 6.426982 8.831589 7.733803 8.868353 3.459215 3.454607 8.127911 2.181716 2.194517 1.092902 5.887803 5.634640 9.837121 9.862897 4.343412 4.360954 2.522689 0.000000 6.612710 9.267818 3.233522 4.767877 1.019278 2.069659 4.054871 2.668430 6.107101 4.997832 2.619902 4.917593 3.925542 6.789674 7.022154 2.114176 8.152433 8.350204 8.880047 4.431024 6.037949 2.073376 4.415515 6.435425 6.843538 9.116472 9.953285 0.000000 8.667376 10.472969 2.883681 5.437774 2.022805 1.030086 5.319031 4.159993 6.712342 6.589926 4.682938 6.876775 6.082296 7.793167 7.118883 2.799126 9.020780 8.460789 9.356230 4.627250 7.494087 4.239830 6.691419 7.809799 6.549911 8.944896 10.401521 2.751859 0.000000 8.667883 9.641316 2.671330 5.052156 2.022231 1.030923 5.096109 4.107930 6.184272 6.423794 4.850674 6.861966 6.222020 7.124847 6.640827 2.699984 8.287475 7.885787 8.662919 4.271490 7.265066 4.608222 6.933466 7.111193 6.224312 8.416301 9.671194 2.737942 1.689155 0.000000 0.3411764 0.1888689 0.1304927 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 217 218 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 8872 LenP2D= 28155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.97D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 216 217 218 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1660.09528856021 -1660.07545453941 0.019834020798 -1660.31587758379 -0.240423044379 -1660.31538556929 0.000492014500 -1660.43443115880 -0.119045589505 -1660.43645022042 -0.002019061623 -1660.43771670381 -0.001266483393 -1660.43793859362 -0.000221889810 -1660.43795031824 -0.000011724619 -1660.43807046217 -0.000120143930 -1660.43806990576 0.000000556407 -1660.43807068283 -0.000000777062 -1660.43807086837 -0.000000185542 -1660.43807090773 -0.000000039363 -1660.43807090950 -0.000000001773 -1660.43807090965 -0.000000000151 -1660.43807090958 0.000000000071 -1660.43807090961 -0.000000000022 -1660.43807091 18 1.655160894883e+03 -7.018836187583e+03 2.149518873604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.20602948e-01 -5.92020449e-01 -2.34015417e-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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014438237 0.041806925 -0.001566472 0.019863677 0.026804806 0.031019240 0.037529629 -0.049794783 -0.025317125 0.010129004 -0.007752085 -0.000423518 -0.005452515 0.008124109 0.004809257 0.002420370 -0.008816087 -0.005574915 0.006024191 -0.008794245 -0.002175167 -0.003038348 -0.001496668 0.000609013 -0.019534915 -0.003813534 -0.005600432 0.007564958 -0.009660493 -0.000560518 -0.008990892 -0.005712901 0.002863955 -0.012772840 -0.019051760 0.001672429 -0.005133733 0.007860704 0.000193901 -0.002885029 0.001877131 0.000612561 -0.003817893 -0.002742611 -0.002214723 -0.035648768 0.034329100 0.023050083 -0.011034644 -0.012703566 -0.015277202 0.006620763 -0.007164787 -0.004838405 0.008905356 -0.003147827 -0.002483231 -0.003316138 0.013135850 0.002122526 -0.000764599 0.000133682 -0.000637567 -0.001467282 -0.000198867 -0.000730777 -0.001725926 0.002717883 -0.000075919 -0.000414513 -0.000026438 0.001311006 -0.003117162 -0.001205190 -0.002402519 0.001645917 -0.001347493 -0.001324715 0.003216129 0.000725347 0.000820941 0.003929608 0.003429611 -0.000926561 -0.004890542 0.001614551 -0.002906002 0.001717900 0.000869635 0.005950856 0.049794783 0.012692086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1660.45372769823 -1660.45378319253 -0.000055494297 -1660.45377811216 0.000005080367 -1660.45378408879 -0.000005976625 -1660.45378420432 -0.000000115533 -1660.45378424426 -0.000000039945 -1660.45378424876 -0.000000004495 -1660.45378424898 -0.000000000220 -1660.45378424900 -0.000000000025 -1660.45378424902 -0.000000000020 -1660.45378425 10 1.654276112571e+03 -6.971504526221e+03 2.126358032451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V -100.711803 -100.702622 -18.760761 -14.068578 -14.034107 -14.034095 -10.025912 -9.983224 -9.982796 -9.972340 -9.968610 -9.941796 -9.939717 -9.927902 -9.927867 -9.923963 -9.922857 -9.919781 -9.917705 -9.190818 -9.181650 -7.016580 -7.007387 -7.002955 -7.002396 -6.993707 -6.993352 -0.977311 -0.909589 -0.885921 -0.821462 -0.808560 -0.780800 -0.761076 -0.749005 -0.708502 -0.696458 -0.682788 -0.665470 -0.598322 -0.591431 -0.572418 -0.552022 -0.548504 -0.512674 -0.490177 -0.478061 -0.476285 -0.472244 -0.454149 -0.437224 -0.426459 -0.421810 -0.407543 -0.403129 -0.390841 -0.387738 -0.377075 -0.364174 -0.358779 -0.353984 -0.349097 -0.336417 -0.330536 -0.319982 -0.295603 -0.281995 -0.277165 -0.269256 -0.251938 -0.246422 -0.236331 -0.234990 -0.228514 -0.226894 -0.188564 -0.091994 -0.065933 -0.051848 -0.029242 -0.022923 -0.016921 -0.011518 0.037495 0.052236 0.075313 0.092203 0.095479 0.103327 0.107957 0.119933 0.125416 0.132059 0.133996 0.145236 0.153804 0.155341 0.162569 0.180373 0.188821 0.197253 0.205237 0.212211 0.225485 0.240760 0.249417 0.254575 0.269534 0.271871 0.273992 0.278535 0.290826 0.292451 0.299081 0.315682 0.327855 0.336190 0.340199 0.346501 0.349591 0.356422 0.362327 0.366456 0.373103 0.373860 0.383177 0.384686 0.386522 0.391694 0.397879 0.401056 0.402354 0.413464 0.421268 0.426683 0.441452 0.455541 0.462551 0.467456 0.472870 0.481522 0.488782 0.497153 0.513538 0.515165 0.532625 0.542549 0.559152 0.578498 0.589009 0.594501 0.602934 0.608662 0.614998 0.628642 0.633075 0.639070 0.653900 0.674619 0.686229 0.687692 0.702396 0.717554 0.737097 0.765232 0.773121 0.778926 0.796256 0.827392 0.863299 0.877368 0.891455 0.905411 0.912517 0.922805 0.933715 0.949208 0.953688 0.962874 0.971473 0.982054 1.010319 1.015061 1.045267 1.053865 1.102193 1.110222 1.127018 1.147598 1.180435 1.189925 1.222151 1.236813 1.286337 1.323903 1.334527 1.411293 1.429016 1.448988 1.512793 1.678845 5.867040 5.875911 5.901286 5.903217 5.909265 5.911174 8.806807 8.824746 22.240994 22.300470 22.481506 22.514419 22.543519 22.549576 22.587559 22.628078 22.666830 22.676344 22.677578 22.761716 22.764444 31.386746 31.453901 31.544993 41.538084 217.708158 217.730249 137.016864 137.016881 29.117817 22.046851 22.044104 22.050440 15.956550 15.956226 15.956181 15.956419 15.957249 15.953380 15.954720 15.952762 15.954863 15.955997 15.953624 15.955024 15.954715 21.398108 21.398084 20.479060 20.479094 20.497427 20.497712 20.497483 20.497541 2.306088 2.210220 1.932657 1.866038 2.010067 2.169170 2.161443 2.140043 1.736420 1.888966 1.907927 1.903343 1.752101 1.686122 1.546632 1.569463 1.658035 1.357010 1.468808 1.448066 1.444001 1.623205 1.434092 1.532677 1.496094 1.565804 1.388929 1.404550 1.528325 1.377028 2.088133 1.329338 1.717729 1.306301 1.563128 1.528307 1.557262 1.562439 1.775371 1.585604 2.401040 2.391217 1.444169 1.857001 1.827820 2.246833 1.770993 1.676626 1.540243 1.796216 1.434253 1.491021 1.807060 2.565380 2.545639 2.016358 1.727309 1.382579 1.720056 1.803393 1.597515 1.791329 1.482712 1.627231 1.234558 1.389514 1.338041 1.543698 1.538497 1.654974 1.550438 1.779070 1.537687 1.602004 1.425452 1.503046 1.760806 1.692231 1.368379 1.454563 1.358349 1.451949 1.758552 1.307224 1.492147 1.347190 1.399959 1.732792 1.444394 2.054299 1.683443 1.584913 1.687414 1.779576 2.052487 1.680843 1.791417 1.888938 1.746630 1.821876 1.925447 1.948105 2.026831 1.861325 2.069911 2.338267 2.039307 2.055957 1.969280 2.540617 2.199987 2.101260 2.162884 1.997898 1.995307 2.008809 2.217714 2.202746 2.333319 2.081544 2.075650 2.239312 2.557580 2.824960 2.847078 2.490764 2.462558 2.483957 2.526725 2.373331 2.834617 2.513344 2.939516 2.905416 2.791766 2.754996 2.567120 2.537377 2.879264 2.918487 2.544142 2.797744 2.811214 2.819415 2.680504 2.756677 2.873723 2.759094 2.992886 2.953154 2.826400 2.983864 2.939787 2.910477 2.910106 3.010090 3.085856 2.909679 3.462222 3.080691 3.074041 2.894975 3.224319 2.756475 3.208035 2.777708 2.954554 2.991216 2.936728 3.534374 3.001424 2.991719 4.035093 5.179853 16.518683 16.519361 16.533464 16.561390 16.531112 16.565156 34.859083 34.873215 57.410448 57.409233 57.406029 57.405907 57.406640 57.402607 57.406892 57.393550 57.397175 57.398872 57.397188 57.382669 57.383324 80.092219 80.054151 80.070793 105.844047 561.923966 561.947523 1.654276112571D+03 PT2588.600S Mon Apr 9 19:10:58 2018 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 Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.002783 -0.018570 -0.299912 -0.528322 -0.409967 -0.490214 0.312117 0.122632 0.491923 -0.325245 -0.330048 -0.160888 -0.286325 -0.361804 -0.466116 0.164402 -0.126938 -0.171833 -0.265001 0.372231 0.301620 0.235125 0.260544 0.302187 0.254294 0.234892 0.258676 0.331945 0.299099 0.302276 0.00000 -14.03410 -10.02591 -9.98322 -9.98280 -9.97234 -9.96861 -9.94180 -9.93972 -9.92790 -9.92787 -9.92396 -9.92286 -9.91978 -9.91771 -9.19082 -9.18165 -7.01658 -7.00739 -7.00295 -7.00240 -6.99371 -6.99335 -0.97731 -0.90959 -0.88592 -0.82146 -0.80856 -0.78080 -0.76108 -0.74900 -0.70850 -0.69646 -0.68279 -0.66547 -0.59832 -0.59143 -0.57242 -0.55202 -0.54850 -0.51267 -0.49018 -0.47806 -0.47628 -0.47224 -0.45415 -0.43722 -0.42646 -0.42181 -0.40754 -0.40313 -0.39084 -0.38774 -0.37708 -0.36417 -0.35878 -0.35398 -0.34910 -0.33642 -0.33054 -0.31998 -0.29560 -0.28199 -0.27717 -0.26926 -0.25194 -0.24642 -0.23633 -0.23499 -0.22851 -0.22689 -0.18856 -0.09199 -0.06593 -0.05185 -0.02924 -0.02292 -0.01692 -0.01152 0.03749 0.05224 0.07531 0.09220 0.09548 0.10333 0.10796 0.11993 0.12542 0.13206 0.13400 0.14524 0.15380 0.15534 0.16257 0.18037 0.18882 0.19725 0.20524 0.21221 0.22548 0.24076 0.24942 0.25457 0.26953 0.27187 0.27399 0.27853 0.29083 0.29245 0.29908 0.31568 0.32785 0.33619 0.34020 0.34650 0.34959 0.35642 0.36233 0.36646 0.37310 0.37386 0.38318 0.38469 0.38652 0.39169 0.39788 0.40106 0.40235 0.41346 0.42127 0.42668 0.44145 0.45554 0.46255 0.46746 0.47287 0.48152 0.48878 0.49715 0.51354 0.51516 0.53262 0.54255 0.55915 0.57850 0.58901 0.59450 0.60293 0.60866 0.61500 0.62864 0.63308 0.63907 0.65390 0.67462 0.68623 0.68769 0.70240 0.71755 0.73710 0.76523 0.77312 0.77893 0.79626 0.82739 0.86330 0.87737 0.89146 0.90541 0.91252 0.92280 0.93372 0.94921 0.95369 0.96287 0.97147 0.98205 1.01032 1.01506 1.04527 1.05386 1.10219 1.11022 1.12702 1.14760 1.18044 1.18993 1.22215 1.23681 1.28634 1.32390 1.33453 1.41129 1.42902 1.44899 1.51279 1.67885 5.86704 5.87591 5.90129 5.90322 5.90927 5.91117 8.80681 8.82475 22.24099 22.30047 22.48151 22.51442 22.54352 22.54958 22.58756 22.62808 22.66683 22.67634 22.67758 22.76172 22.76444 31.38675 31.45390 31.54499 41.53808 217.70816 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97471 1.01013 1.08951 0.92953 1.80160 1.78360 1.80226 0.22729 0.22877 0.22786 0.90985 0.67995 0.91155 0.93191 0.59568 0.97534 0.74383 1.22402 0.97462 1.01029 1.08766 0.93100 1.79840 1.79429 1.79484 0.22765 0.22822 0.22827 0.86792 0.81298 0.81886 0.88005 0.81523 0.83009 1.13248 0.85926 0.96345 0.87883 1.16321 1.14774 1.07530 0.37724 0.33583 0.40402 1.15906 0.83115 0.81324 0.77869 0.95955 1.01907 1.15793 0.12069 0.21451 0.46105 1.15916 0.83121 0.82509 0.70832 1.01673 0.91522 1.15716 0.21520 0.15794 0.40830 1.15942 0.83104 0.85166 0.77144 1.16014 0.81659 1.05249 0.45246 0.11448 0.28887 1.17440 0.81392 0.76435 0.35469 0.89024 0.89031 0.78284 -0.10478 -0.06881 0.17740 1.17423 0.81394 0.74070 0.48706 0.90018 0.88745 0.84939 -0.16782 -0.04910 0.25793 1.17440 0.81414 0.76604 0.31558 0.82495 0.89036 0.85489 -0.07772 -0.02649 -0.00760 1.17427 0.81405 0.74648 0.52544 0.95031 0.88854 0.81179 0.17204 -0.00602 0.24480 1.17438 0.81402 0.75238 0.55934 0.93707 0.91919 0.75460 0.13476 0.02502 0.24682 1.17453 0.81390 0.75183 0.67161 0.94167 0.77421 0.80861 -0.01459 -0.06165 0.24866 1.17433 0.81412 0.74760 0.53086 0.90336 0.93017 0.79951 0.04607 0.11311 0.23808 1.17430 0.81405 0.74724 0.52961 0.90344 0.88920 0.84993 0.00769 0.22720 0.20542 1.17434 0.81411 0.74850 0.55701 0.91773 0.86904 0.84006 0.12268 0.19206 0.21385 1.17453 0.81392 0.78784 0.24416 0.82607 0.90536 0.75530 0.04932 0.11328 0.14608 1.17452 0.81393 0.75047 0.66236 0.90886 0.81638 0.80130 -0.03532 0.06929 0.11887 1.17442 0.81415 0.75814 0.51331 0.91912 0.86013 0.82279 -0.01247 0.15773 0.16950 1.17436 0.81413 0.75112 0.53108 0.94387 0.84636 0.83242 0.16463 0.07505 0.13794 0.46164 0.16228 0.50998 0.19158 0.51662 0.25828 0.51092 0.22744 0.51127 0.19481 0.51343 0.23730 0.51467 0.25228 0.51113 0.22997 0.49302 0.17447 0.49705 0.19723 0.49553 0.19419 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 Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.047384 -0.068214 -0.337362 -0.514948 -0.394321 -0.498592 0.325438 0.106033 0.471474 -0.321697 -0.317584 -0.108791 -0.297210 -0.348082 -0.449372 0.184142 -0.080672 -0.176832 -0.270962 0.376082 0.298440 0.225098 0.261640 0.293927 0.249275 0.233047 0.258908 0.332512 0.305722 0.310284 0.00000 -1.09871892e+00 -8.43241099e-01 -2.86569782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7927 -2.1433 -0.7284 3.5949 -113.0668 -126.6831 -127.3650 -7.3742 -5.6348 2.8767 9.3048 -4.3115 -4.9933 -7.3742 -5.6348 2.8767 -84.2934 -168.9708 -8.6902 -25.6164 -57.1053 -38.3910 -23.6819 -49.8434 -9.5135 -1.7398 -6177.6704 -3376.4438 -536.7594 -384.9910 -268.3260 -10.8263 -48.5821 -257.9488 -63.7530 -1540.5149 -1197.2559 -647.0598 69.3615 -86.5557 -23.8634 0 -1660.4537842 5.677E-9 6.307E-5 6.9179025,-3.2054813,-3.7124212,-5.4825555,-4.1893344,2.1387259 C01 [X(C13H11Cl2N3O1)] -1.0987189 -0.8432411 -0.2865698 @ -0.000002677 -0.000024075 0.000009074 -0.000015168 -0.000028282 -0.000022548 -0.000127164 0.000028876 0.000026925 -0.000187426 -0.000011939 0.000039503 0.000197562 0.000083706 -0.000170792 -0.000021600 -0.000150560 0.000047179 -0.000079405 0.000079673 0.000062742 0.000078072 0.000072106 -0.000012087 0.000173693 0.000017455 -0.000049858 -0.000023422 0.000051973 -0.000021749 0.000060579 -0.000023558 -0.000031421 -0.000094776 -0.000158252 0.000022385 0.000116190 0.000043363 -0.000023502 0.000101100 -0.000011040 0.000062678 0.000028627 0.000013483 -0.000001899 -0.000057139 -0.000058092 0.000102997 -0.000082653 -0.000081201 -0.000064294 -0.000035033 0.000078473 0.000046715 -0.000030252 0.000022075 -0.000008661 0.000026057 0.000019491 -0.000042545 0.000004748 0.000000975 0.000016899 0.000018371 -0.000012650 0.000004720 0.000022298 -0.000026679 0.000010048 -0.000015098 -0.000000816 -0.000030633 0.000027059 0.000029120 0.000016937 -0.000001643 0.000016853 0.000014817 -0.000037579 -0.000001149 -0.000003878 -0.000016891 0.000017287 0.000022127 -0.000006708 0.000001187 0.000049342 -0.000019723 0.000012198 -0.000071224 285.0645999999998 AuxInfo=1/0/N:18,19,15,13,11,14,10,17,12,9,8,7,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:30ClClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s7;s8;s1s10;s11s12;s9;s9;s3s5s8;s2s14;s15;s17s18;s4;s10;s11;s13;s14;s15;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292749 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0645999999998 0 1 AuxInfo=1/0/N:18,19,15,13,11,14,10,17,12,9,8,7,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:30ClClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s7;s8;s1s10;s11s12;s9;s9;s3s5s8;s2s14;s15;s17s18;s4;s10;s11;s13;s14;s15;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2648.inp" -scrdir="/scratch/" chk=000292749-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 000292749 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000246 0.000082 0.039083 0.010487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.520353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.4165961868 228 524 228 76 76 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 0 285.0645999999998 AuxInfo=1/0/N:18,19,15,13,11,14,10,17,12,9,8,7,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:30ClClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s7;s8;s1s10;s11s12;s9;s9;s3s5s8;s2s14;s15;s17s18;s4;s10;s11;s13;s14;s15;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537874 0.000000 6.917722 7.724450 0.000000 5.242923 5.274745 2.639718 0.000000 6.881258 9.010595 2.309508 4.226724 0.000000 8.295505 9.982868 2.776461 5.176236 1.420044 0.000000 4.114082 5.748063 2.947564 1.392418 3.766745 4.986486 0.000000 4.636973 7.080238 2.444682 2.449077 2.464973 3.797014 1.448755 0.000000 5.655612 4.109886 3.844236 1.413385 5.571283 6.440557 2.538812 3.801242 0.000000 2.774113 5.337376 4.365192 2.471887 4.921269 6.239448 1.428988 2.473422 3.078720 0.000000 4.085104 7.866302 3.698965 3.736496 2.900044 4.306817 2.472432 1.421064 5.001434 2.819614 0.000000 1.821710 6.362110 5.127418 3.732711 5.098024 6.503631 2.445337 2.815364 4.470373 1.397910 2.406445 0.000000 2.788259 7.581957 4.903514 4.268394 4.293346 5.704345 2.877420 2.476864 5.304903 2.469921 1.405356 1.412474 0.000000 5.297016 2.781092 5.001839 2.495186 6.418444 7.390838 3.135873 4.488874 1.423697 3.147325 5.478698 4.451281 5.496342 0.000000 6.904758 4.620125 4.269456 2.427820 6.336467 6.990297 3.735365 4.856888 1.424239 4.368205 6.142160 5.755504 6.551732 2.454884 0.000000 6.126549 7.857053 1.288194 2.872731 1.389728 2.460835 2.545351 1.489595 4.241995 3.841021 2.533135 4.304942 3.836334 5.177074 5.003761 0.000000 6.293310 1.827916 6.185017 3.752804 7.744871 8.637855 4.520426 5.882486 2.434514 4.437657 6.877851 5.701253 6.832908 1.405205 2.792305 6.496905 0.000000 7.688405 4.100474 5.628693 3.725743 7.684928 8.308361 4.962581 6.174562 2.458387 5.374125 7.419374 6.766066 7.705559 2.829899 1.408147 6.371029 2.413157 0.000000 7.436243 2.792579 6.490111 4.271767 8.337139 9.082712 5.307808 6.635304 2.860579 5.425865 7.763026 6.764496 7.850751 2.473413 2.458607 7.044654 1.407425 1.415597 0.000000 6.093946 6.120292 1.751695 1.042812 3.712340 4.454817 2.031923 2.520956 2.114647 3.340168 3.925127 4.465143 4.741285 3.366009 2.638919 2.370786 4.510071 4.020168 4.813271 0.000000 2.883093 4.504119 5.056437 2.735061 5.898805 7.165774 2.192493 3.469617 2.816514 1.091118 3.908820 2.158989 3.446544 2.583619 4.039109 4.731755 3.690424 4.823674 4.701631 3.732670 0.000000 4.934243 8.914973 3.998849 4.624131 2.591943 3.890114 3.468041 2.183249 5.954588 3.913893 1.095666 3.393663 2.147223 6.505052 7.024287 2.751828 7.909206 8.344103 8.759413 4.629653 5.001838 0.000000 2.924045 8.429422 5.854558 5.360067 4.950485 6.321094 3.969387 3.469840 6.378536 3.455067 2.185454 2.186568 1.092163 6.500286 7.629451 4.717763 7.806534 8.765308 8.865703 5.813518 4.339030 2.488731 0.000000 4.569816 2.888609 5.182177 2.775077 6.223028 7.308232 2.940270 4.213476 2.198692 2.680747 5.000149 3.807211 4.866173 1.092206 3.454771 5.092760 2.167290 3.920262 3.450293 3.725022 2.206951 6.037194 5.806544 0.000000 7.418145 5.715564 3.825268 2.632395 6.052042 6.560044 3.955406 4.848143 2.179861 4.802198 6.179828 6.129949 6.756920 3.445134 1.095452 4.748956 3.887737 2.177385 3.450173 2.443600 4.646469 6.955442 7.831510 4.361710 0.000000 8.685303 4.964523 6.205962 4.595901 8.379242 8.878727 5.884792 7.024778 3.447727 6.365156 8.306625 7.753592 8.656820 3.924972 2.169571 7.083721 3.408806 1.095081 2.172473 4.722419 5.830042 9.189612 9.720569 5.015158 2.502886 0.000000 8.267363 2.926878 7.546694 5.364649 9.410908 10.127784 6.384488 7.721926 3.953380 6.426982 8.831589 7.733804 8.868353 3.459214 3.454607 8.127910 2.181716 2.194517 1.092901 5.887803 5.634640 9.837121 9.862898 4.343412 4.360953 2.522689 0.000000 6.612711 9.267818 3.233522 4.767878 1.019278 2.069659 4.054871 2.668430 6.107102 4.997832 2.619903 4.917593 3.925543 6.789675 7.022154 2.114177 8.152434 8.350205 8.880048 4.431024 6.037950 2.073376 4.415516 6.435426 6.843539 9.116472 9.953285 0.000000 8.667376 10.472968 2.883681 5.437774 2.022804 1.030086 5.319031 4.159992 6.712342 6.589925 4.682937 6.876775 6.082296 7.793168 7.118883 2.799126 9.020781 8.460789 9.356230 4.627250 7.494087 4.239830 6.691418 7.809799 6.549911 8.944896 10.401521 2.751858 0.000000 8.667883 9.641316 2.671329 5.052156 2.022231 1.030922 5.096110 4.107930 6.184272 6.423794 4.850674 6.861965 6.222021 7.124848 6.640827 2.699984 8.287476 7.885787 8.662919 4.271490 7.265066 4.608222 6.933466 7.111193 6.224312 8.416302 9.671194 2.737941 1.689154 0.000000 C13H11Cl2N3O 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 0 285.0645999999998 AuxInfo=1/0/N:18,19,15,13,11,14,10,17,12,9,8,7,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:30ClClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4;s7;s4;s7;s8;s1s10;s11s12;s9;s9;s3s5s8;s2s14;s15;s17s18;s4;s10;s11;s13;s14;s15;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3411764 0.1888689 0.1304927 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 8872 LenP2D= 28155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.97D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1660.13143025518 -1660.06039797516 0.071032280018 -1660.31918738458 -0.258789409424 -1660.31930102200 -0.000113637411 -1660.43848021864 -0.119179196650 -1660.45106857736 -0.012588358715 -1660.45323125912 -0.002162681761 -1660.45357043806 -0.000339178943 -1660.45360538112 -0.000034943058 -1660.45360619885 -0.000000817725 -1660.45374547906 -0.000139280210 -1660.45374567540 -0.000000196344 -1660.45374555622 0.000000119176 -1660.45374582868 -0.000000272456 -1660.45374584478 -0.000000016095 -1660.45374584611 -0.000000001339 -1660.45374584624 -0.000000000125 -1660.45374584621 0.000000000030 -1660.45374584630 -0.000000000087 -1660.45374585 19 1.654276131232e+03 -6.971504584571e+03 2.126358111306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788169. 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= 26106 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= 1.24D-14 1.08D-09 XBig12= 7.49D+02 1.67D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 1.40D+02 1.90D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 8.85D-01 1.28D-01. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 4.64D-04 1.69D-03. 80 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 1.28D-07 3.84D-05. 15 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 2.29D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 4.04D-15 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.278 -5.430 232.994 -9.147 20.505 100.194 519.838 -16.654 464.339 -24.504 67.051 174.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2131.900S Mon Apr 9 19:20:11 2018 -100.71182 -100.70262 -18.76076 -14.06858 -14.03410 -14.03409 -10.02592 -9.98322 -9.98279 -9.97234 -9.96860 -9.94179 -9.93971 -9.92790 -9.92787 -9.92396 -9.92285 -9.91978 -9.91770 -9.19083 -9.18164 -7.01659 -7.00738 -7.00297 -7.00241 -6.99370 -6.99334 -0.97731 -0.90959 -0.88592 -0.82146 -0.80856 -0.78080 -0.76107 -0.74901 -0.70850 -0.69646 -0.68279 -0.66547 -0.59832 -0.59143 -0.57242 -0.55202 -0.54850 -0.51267 -0.49017 -0.47806 -0.47628 -0.47224 -0.45415 -0.43722 -0.42646 -0.42181 -0.40754 -0.40313 -0.39084 -0.38774 -0.37708 -0.36417 -0.35878 -0.35398 -0.34910 -0.33642 -0.33053 -0.31998 -0.29560 -0.28199 -0.27716 -0.26925 -0.25194 -0.24642 -0.23633 -0.23499 -0.22851 -0.22689 -0.18856 -0.09200 -0.06593 -0.05185 -0.02924 -0.02292 -0.01692 -0.01152 0.03750 0.05224 0.07531 0.09220 0.09548 0.10333 0.10796 0.11994 0.12542 0.13206 0.13400 0.14524 0.15381 0.15535 0.16257 0.18038 0.18882 0.19726 0.20526 0.21223 0.22551 0.24076 0.24943 0.25459 0.26956 0.27189 0.27399 0.27855 0.29079 0.29244 0.29910 0.31569 0.32792 0.33620 0.34020 0.34652 0.34961 0.35642 0.36230 0.36645 0.37309 0.37386 0.38317 0.38468 0.38652 0.39172 0.39786 0.40103 0.40236 0.41347 0.42126 0.42669 0.44147 0.45556 0.46256 0.46746 0.47287 0.48152 0.48878 0.49714 0.51353 0.51518 0.53263 0.54259 0.55912 0.57851 0.58901 0.59453 0.60293 0.60862 0.61499 0.62867 0.63306 0.63910 0.65393 0.67464 0.68621 0.68768 0.70239 0.71755 0.73709 0.76522 0.77313 0.77895 0.79622 0.82739 0.86330 0.87737 0.89149 0.90542 0.91251 0.92280 0.93373 0.94921 0.95368 0.96289 0.97148 0.98203 1.01031 1.01508 1.04531 1.05390 1.10218 1.11023 1.12704 1.14760 1.18046 1.18993 1.22217 1.23681 1.28633 1.32392 1.33450 1.41129 1.42900 1.44899 1.51284 1.67883 5.86699 5.87590 5.90127 5.90322 5.90924 5.91117 8.80679 8.82473 22.24100 22.30047 22.48151 22.51442 22.54352 22.54958 22.58756 22.62808 22.66683 22.67635 22.67758 22.76172 22.76445 31.38675 31.45390 31.54500 41.53808 217.70815 217.73024 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 Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.047410 -0.068209 -0.337357 -0.515147 -0.394256 -0.498587 0.325459 0.106060 0.471605 -0.321630 -0.317528 -0.108783 -0.297165 -0.348206 -0.449388 0.184094 -0.080625 -0.176887 -0.270963 0.376087 0.298408 0.225088 0.261616 0.293961 0.249286 0.233061 0.258913 0.332513 0.305715 0.310275 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 Cl O N N N C C C C C C C C C C C C C -0.047410 -0.068209 -0.337357 -0.139060 -0.061743 0.117403 0.325459 0.106060 0.471605 -0.023222 -0.092440 -0.108783 -0.035548 -0.054245 -0.200102 0.184094 -0.080625 0.056174 -0.012051 0.00000 -1.19326296e+00 -7.43396416e-01 -1.54176123e-01 2.87277972e+02 -5.42994499e+00 2.32994134e+02 -9.14710374e+00 2.05051156e+01 1.00193605e+02 0.0012 0.0018 0.0021 2.0418 3.1945 6.9729 26.9055 42.0532 52.4011 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 26.8742 42.0490 52.3943 66.5940 86.8070 118.8147 131.8329 154.2983 172.2739 185.4053 195.0165 239.2203 258.6342 283.5138 293.6212 309.7553 362.4284 365.7303 390.8546 435.0877 440.6468 483.8481 503.6274 553.5624 553.7726 579.5957 585.3028 640.6489 668.1362 676.2342 690.2491 700.7379 747.0351 776.0639 777.9809 802.4747 846.2218 853.7900 858.2950 870.6319 893.3163 905.4720 921.2098 935.8747 969.6574 978.8165 1038.2606 1070.5471 1086.1099 1097.6100 1141.3151 1176.9452 1193.4498 1222.1815 1254.6143 1285.9222 1287.1562 1301.2385 1303.8672 1364.8315 1381.7929 1415.0819 1423.1627 1442.7329 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