Gaussian 09 GINC-KIMIK2076 CBGUSER 000034702 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.98089999999996 0 1 AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9431.inp" -scrdir="/scratch/" chk=000034702.chk nprocshared=4 mem=3GB #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 000034702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 6 6 6 7 8 8 9 4 7 4 5 6 7 8 10 11 12 13 9 9 14 15 1.7349 1.7295 1.3949 1.3948 1.4952 1.3949 1.3948 1.0868 1.0951 1.095 1.0958 1.395 1.3948 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 3 3 3 8 3 3 3 11 11 12 2 2 4 5 5 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 3 7 7 8 10 10 11 12 13 12 13 13 4 9 9 9 14 14 8 15 15 120.0049 122.0064 117.9887 119.1317 120.8676 120.0006 119.9968 121.0848 118.9183 110.628 110.6401 111.8696 109.5824 106.9907 106.9913 122.4499 117.5589 119.9911 120.0057 120.0018 119.9924 120.0008 121.006 118.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 2 2 4 4 5 5 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 11 12 13 11 12 13 2 9 2 9 9 14 9 14 8 15 8 15 7 15 7 15 -179.9953 0.0 0.0003 179.9957 -0.0047 -179.9952 179.9994 0.009 -60.8306 60.8025 179.9904 119.1652 -119.2017 -0.0139 0.0118 180.0 -179.9835 0.0047 0.0047 179.9987 179.9954 -0.0107 179.984 -0.0112 -0.0047 180.0 0.0 179.9954 -179.9939 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 2775 NPrTT= 13408 LenC2= 2602 LenP2D= 8973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.11D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.01606 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.07125 0.07259 0.15517 0.16000 0.16000 0.16000 0.16080 0.16139 0.19190 0.22165 0.24593 0.24978 0.25001 0.25375 0.26228 0.32289 0.33509 0.34226 0.34238 0.34432 0.35165 0.35238 0.35374 0.42375 0.42630 0.46348 0.46479 0.46695 0.52005 RFO step: Lambda=-2.80991424D-05 EMin= 8.29086216D-03 1 2 3 0.00163344 0.00000276 0.00000000 0.00000455 0.00000418 0.00000418 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.42448 3.41877 2.68604 2.67952 2.86597 2.67347 2.67058 2.07019 2.08937 2.08937 2.08522 2.66467 2.66614 2.06902 2.06786 2.05506 2.11740 2.11073 2.07506 2.09604 2.11209 2.11840 2.07024 2.09455 1.94335 1.94336 1.92905 1.86094 1.89236 1.89238 2.11422 2.06735 2.10162 2.09771 2.09991 2.08557 2.08150 2.08599 2.11569 3.14157 -0.00001 -0.00003 3.14158 0.00002 3.14159 -3.14157 0.00000 -1.03738 1.03694 3.14139 2.10420 -2.10466 -0.00021 -0.00002 -3.14158 3.14156 0.00000 -0.00001 -3.14159 -3.14159 0.00002 -3.14156 0.00001 0.00001 3.14158 0.00000 -3.14157 3.14158 0.00001 0.00177 0.00164 -0.00068 0.00001 -0.00073 -0.00202 -0.00115 -0.00015 -0.00029 -0.00029 -0.00058 -0.00046 -0.00027 -0.00020 -0.00041 -0.00065 0.00058 0.00006 -0.00053 0.00017 0.00036 0.00030 -0.00012 -0.00018 -0.00018 -0.00018 0.00029 0.00011 -0.00003 -0.00003 0.00015 -0.00071 0.00056 0.00005 -0.00013 0.00008 -0.00062 0.00031 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 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 0.00833 0.00824 -0.00011 -0.00019 -0.00166 -0.00180 -0.00073 0.00068 0.00034 0.00034 0.00050 -0.00111 0.00019 0.00010 0.00019 -0.00266 -0.00004 0.00270 -0.00094 -0.00055 0.00148 0.00127 -0.00302 0.00175 -0.00127 -0.00128 -0.00094 -0.00252 0.00312 0.00312 -0.00131 0.00002 0.00129 0.00078 -0.00028 -0.00050 -0.00216 -0.00144 0.00360 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00246 -0.00245 0.00000 0.00247 -0.00244 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00156 0.00109 -0.00111 0.00078 -0.00071 -0.00332 -0.00186 -0.00088 -0.00104 -0.00104 -0.00230 0.00013 -0.00039 -0.00055 -0.00140 -0.00155 0.00278 -0.00123 -0.00171 0.00125 0.00046 0.00111 0.00124 -0.00236 -0.00025 -0.00024 0.00310 0.00145 -0.00212 -0.00212 0.00163 -0.00321 0.00158 -0.00001 -0.00081 0.00082 -0.00159 0.00249 -0.00090 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00071 0.00080 0.00005 -0.00072 0.00079 0.00003 0.00002 -0.00002 0.00006 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00006 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00989 0.00933 -0.00122 0.00060 -0.00237 -0.00511 -0.00259 -0.00019 -0.00070 -0.00070 -0.00180 -0.00098 -0.00021 -0.00045 -0.00121 -0.00421 0.00274 0.00147 -0.00265 0.00071 0.00194 0.00238 -0.00177 -0.00061 -0.00153 -0.00153 0.00216 -0.00110 0.00100 0.00099 0.00032 -0.00319 0.00287 0.00077 -0.00109 0.00032 -0.00375 0.00105 0.00270 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00175 -0.00165 0.00004 0.00175 -0.00165 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 3.43437 3.42810 2.68483 2.68012 2.86360 2.66835 2.66799 2.07000 2.08867 2.08867 2.08341 2.66369 2.66593 2.06857 2.06665 2.05084 2.12014 2.11220 2.07240 2.09675 2.11403 2.12078 2.06846 2.09394 1.94182 1.94183 1.93121 1.85984 1.89336 1.89337 2.11454 2.06416 2.10449 2.09848 2.09882 2.08589 2.07775 2.08704 2.11840 -3.14157 0.00000 0.00001 3.14158 0.00000 3.14159 -3.14158 0.00001 -1.03563 1.03529 3.14143 2.10595 -2.10631 -0.00017 -0.00002 3.14157 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 -3.14159 0.00001 0.00001 -3.14158 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002017 0.000484 0.005804 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.321083e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 5 5 6 6 6 7 8 8 9 4 7 4 5 6 7 8 10 11 12 13 9 9 14 15 1.8122 1.8091 1.4214 1.4179 1.5166 1.4147 1.4132 1.0955 1.1056 1.1056 1.1034 1.4101 1.4109 1.0949 1.0943 -DE/DX = 0.0018|-DE/DX = 0.0016|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.002|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 1 1 3 3 3 8 3 3 3 11 11 12 2 2 4 5 5 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 3 7 7 8 10 10 11 12 13 12 13 13 4 9 9 9 14 14 8 15 15 117.746 121.3181 120.9359 118.892 120.0944 121.0136 121.3754 118.6159 120.0087 111.3457 111.3464 110.5264 106.624 108.4243 108.4253 121.1358 118.4505 120.4137 120.1898 120.3161 119.4941 119.2614 119.5184 121.2202 -DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003 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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 2 2 4 4 5 5 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 11 12 13 11 12 13 2 9 2 9 9 14 9 14 8 15 8 15 7 15 7 -180.0012 -0.0005 -0.0016 179.9991 0.001 179.9999 -179.9987 0.0003 -59.4377 59.4122 179.9881 120.562 -120.5881 -0.0123 -0.0011 180.0005 179.9982 -0.0003 -0.0007 -179.9999 -179.9996 0.0012 -179.998 0.0005 0.0005 -180.001 -0.0001 180.0015 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.98089999999996 AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.213158 0.000000 2.704077 4.029694 0.000000 1.734915 2.743361 1.394926 0.000000 4.005331 4.518468 1.394812 2.416043 0.000000 3.042095 5.270686 1.495227 2.528331 2.477640 0.000000 2.727440 1.729540 2.416073 1.394906 2.789901 3.801696 0.000000 4.524514 3.985211 2.415857 2.789723 1.394824 3.768044 2.416101 0.000000 4.021234 2.677677 2.789705 2.416039 2.415992 4.284333 1.395020 1.394842 0.000000 4.870169 5.604771 2.166131 3.408151 1.086847 2.686064 3.876609 2.143104 3.393493 0.000000 2.971842 5.474991 2.142100 2.852031 3.197963 1.095075 4.161581 4.405774 4.791365 3.435663 0.000000 2.971576 5.475129 2.142181 2.851990 3.198243 1.094982 4.161659 4.406035 4.791545 3.435950 1.789400 0.000000 4.134197 6.160259 2.158016 3.438475 2.566977 1.095772 4.574087 3.960729 4.780565 2.305089 1.761021 1.760954 0.000000 5.610639 4.831602 3.400153 3.875863 2.154133 4.631132 3.400333 1.086139 2.154050 2.463505 5.292579 5.292910 4.626252 0.000000 4.892779 2.820110 3.876699 3.407912 3.394260 5.371061 2.165717 2.144150 1.087115 4.278521 5.860436 5.860642 5.840916 2.464741 0.000000 1.5315121 1.1706187 0.6663054 -9.91989 -9.91638 -9.91363 -9.89693 -9.19569 -9.19375 -7.02118 -7.01933 -7.00772 -7.00678 -7.00567 -7.00484 -0.85548 -0.80454 -0.77864 -0.71252 -0.67137 -0.63640 -0.55439 -0.54900 -0.47263 -0.45320 -0.42256 -0.40242 -0.40099 -0.38421 -0.36331 -0.35914 -0.33657 -0.32181 -0.30912 -0.29835 -0.28531 -0.26794 -0.22834 -0.22185 -0.04881 -0.04724 -0.01385 0.05024 0.08949 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0.03702 -0.05419 -0.05898 0.02162 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22404 0.97456 1.00955 1.09105 0.91653 1.80390 1.78260 1.80212 0.22663 0.22845 0.22755 0.94494 0.67265 0.91349 0.92676 0.52732 0.95662 0.74382 1.22404 0.97448 1.00978 1.09013 0.91937 1.78511 1.80130 1.80228 0.22826 0.22692 0.22756 0.70477 0.91084 0.91544 0.57124 0.88698 0.95907 1.17435 0.81396 0.76137 0.30458 0.90479 0.92944 0.77180 -0.26168 -0.17890 0.18987 1.17430 0.81384 0.73785 0.69170 0.95488 0.79000 0.87118 0.04871 -0.02324 0.25326 1.17436 0.81404 0.75439 0.52490 0.94407 0.91673 0.77400 0.21317 0.08296 0.24470 1.17415 0.81431 0.72415 0.71544 0.88534 0.93208 0.93807 0.16539 0.21898 0.23305 1.17434 0.81391 0.74778 0.61016 0.81602 0.93895 0.85161 -0.09145 0.00518 0.24683 1.17438 0.81413 0.75790 0.49594 0.91839 0.94988 0.75735 -0.05581 0.15703 0.23886 1.17434 0.81408 0.75341 0.50210 0.94903 0.90445 0.78222 0.12978 -0.00963 0.22773 0.51934 0.23262 0.50996 0.24374 0.50999 0.24367 0.51496 0.25639 0.51920 0.24095 0.51475 0.22526 -2.0174 1.8234 -0.0002 2.7193 -63.0811 -62.9821 -68.5314 1.9696 0.0001 -0.0001 1.7838 1.8828 -3.6665 1.9696 0.0001 -0.0001 -61.0018 76.3218 0.0024 -16.5551 25.0305 0.0009 -16.2584 15.3669 0.0005 0.0009 -1121.6326 -864.9504 -80.6090 22.5966 -0.0014 27.8226 -0.0018 0.0070 0.0045 -330.5361 -210.8391 -174.0997 0.0015 0.0007 12.9228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.98089999999996 AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.258903 0.000000 2.791648 4.142074 0.000000 1.812157 2.814473 1.421393 0.000000 4.101037 4.619741 1.417943 2.430539 0.000000 3.098959 5.371344 1.516605 2.561534 2.553755 0.000000 2.802933 1.809133 2.468610 1.414737 2.810771 3.863453 0.000000 4.628079 4.090434 2.468665 2.815924 1.413210 3.858996 2.433868 0.000000 4.120082 2.773430 2.860940 2.451452 2.448052 4.377536 1.410084 1.410861 0.000000 4.958967 5.715220 2.167624 3.421909 1.095500 2.743318 3.906271 2.178499 3.439889 0.000000 2.999688 5.559427 2.177904 2.885764 3.290175 1.105648 4.223623 4.510454 4.891046 3.517326 0.000000 2.999304 5.559233 2.177911 2.885608 3.290331 1.105646 4.223529 4.510583 4.891072 3.517575 1.773238 0.000000 4.198789 6.270843 2.165936 3.469011 2.638795 1.103449 4.634442 4.050254 4.872461 2.363445 1.791993 1.792003 0.000000 5.722957 4.943741 3.458257 3.910802 2.181278 4.734066 3.425088 1.094878 2.170328 2.513767 5.412665 5.412843 4.731172 0.000000 4.972279 2.882683 3.955117 3.438507 3.447198 5.471723 2.169386 2.188239 1.094264 4.354225 5.963906 5.963928 5.948769 2.517155 0.000000 1.4625732 1.1242323 0.6381817 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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 13408 LenC2= 2594 LenP2D= 8895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.87D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1189.70641917133 -1189.72349369054 -0.017074519203 -1189.87891614549 -0.155422454954 -1189.87390275282 0.005013392673 -1189.90935885078 -0.035456097962 -1189.91142824301 -0.002069392232 -1189.91146544883 -0.000037205823 -1189.91146652076 -0.000001071928 -1189.91151343497 -0.000046914209 -1189.91151326565 0.000000169324 -1189.91151348005 -0.000000214405 -1189.91151369446 -0.000000214407 -1189.91151370379 -0.000000009328 -1189.91151370429 -0.000000000502 -1189.91151370430 -0.000000000015 -1189.91151370431 -0.000000000007 -1189.91151370 16 1.186550365592e+03 -3.951189478920e+03 1.005735241537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25663883. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.93693461e-01 7.17385889e-01 -8.28369901e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 6 6 6 6 6 6 6 1 1 1 1 1 1 0.003697717 -0.037204476 0.000000797 0.035638567 -0.017576212 0.000001428 -0.022275421 0.000151811 0.000006599 0.001633502 0.017373396 -0.000002645 0.000953236 0.011630871 0.000013980 -0.006156592 -0.003723540 -0.000051695 -0.013978397 0.014102518 -0.000003131 -0.000540167 0.009519919 -0.000005744 0.004162387 0.012180103 -0.000001338 -0.006048231 -0.001087832 -0.000005667 -0.000806495 -0.007937739 -0.002528471 -0.000797660 -0.007967064 0.002572790 -0.002084576 0.004783287 -0.000000454 0.000601814 0.006023825 0.000003521 0.006000317 -0.000268868 0.000000030 0.037204476 0.010429582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1189.92074159636 -1189.92094058934 -0.000198992979 -1189.92087201549 0.000068573849 -1189.92097672257 -0.000104707080 -1189.92097930529 -0.000002582716 -1189.92105738233 -0.000078077039 -1189.92105754699 -0.000000164664 -1189.92105753629 0.000000010701 -1189.92105755790 -0.000000021610 -1189.92105755943 -0.000000001524 -1189.92105755949 -0.000000000067 -1189.92105755951 -0.000000000013 -1189.92105755952 -0.000000000013 -1189.92105756 13 1.185904047809e+03 -3.926511602130e+03 9.938124264388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25663231. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -100.712905 -100.711415 -9.981260 -9.979402 -9.943630 -9.929874 -9.926873 -9.924150 -9.905182 -9.191946 -9.190447 -7.017858 -7.016511 -7.004086 -7.003298 -7.002440 -7.001796 -0.836011 -0.784031 -0.769921 -0.710822 -0.671573 -0.637396 -0.553932 -0.548386 -0.469896 -0.447764 -0.418317 -0.396505 -0.393109 -0.387085 -0.360934 -0.355387 -0.335501 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22401 0.97481 1.00983 1.09207 0.92139 1.80368 1.78152 1.80223 0.22688 0.22895 0.22778 0.93927 0.65329 0.91210 0.93963 0.55933 0.97005 0.74384 1.22401 0.97475 1.01006 1.09159 0.92264 1.78454 1.80043 1.80245 0.22871 0.22728 0.22777 0.69214 0.89627 0.91485 0.60791 0.89500 0.97253 1.17443 0.81400 0.76094 0.35224 0.89130 0.91557 0.76364 -0.23531 -0.17761 0.19754 1.17445 0.81386 0.73742 0.72629 0.93751 0.75391 0.85553 0.01226 -0.00986 0.25494 1.17440 0.81409 0.75406 0.54163 0.93785 0.90388 0.76894 0.19824 0.07388 0.24977 1.17419 0.81433 0.72296 0.72674 0.87667 0.92268 0.93412 0.16828 0.21538 0.23395 1.17446 0.81394 0.74535 0.64706 0.78514 0.91871 0.84040 -0.08023 -0.02057 0.24843 1.17441 0.81417 0.75741 0.50943 0.90569 0.94383 0.75635 -0.04365 0.14926 0.24176 1.17438 0.81412 0.75419 0.52148 0.94417 0.89506 0.77654 0.11892 -0.00175 0.23186 0.51494 0.24459 0.50527 0.24607 0.50527 0.24608 0.51116 0.26592 0.51424 0.24929 0.51053 0.22980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl C C C C C C C H H H H H H -0.010658 -0.016776 0.543273 -0.256307 -0.416728 -0.789298 -0.072709 -0.208658 -0.228973 0.240475 0.248656 0.248654 0.222913 0.236470 0.259666 0.00000 -8.93763499e-01 8.27124589e-01 -4.91437395e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2717 2.1023 -0.0001 3.0952 -63.1184 -62.8386 -69.1420 2.4812 0.0004 0.0001 1.9146 2.1944 -4.1090 2.4812 0.0004 0.0001 -65.1742 79.4203 0.0010 -17.7929 25.6346 -0.0001 -17.0504 16.0376 0.0010 0.0000 -1164.6763 -903.4774 -81.7681 28.8095 -0.0209 34.4381 -0.0006 -0.0221 0.0025 -342.1431 -219.9120 -182.4541 0.0011 -0.0071 14.5763 0 -1189.9210576 4.914E-9 0.001051 1.4234634,1.6314835,-3.0549469,1.8446747,0.0002982,0.0001058 C01 [X(C7H6Cl2)] -0.8937635 0.8271246 -0.0000491 @ -0.000055869 -0.001780766 -0.000000594 0.001601993 -0.000433872 -0.000000652 -0.000509164 -0.001756208 0.000000146 0.001454140 0.003868823 0.000000432 0.001280682 0.000642602 -0.000001749 -0.000182703 0.000741803 0.000000461 -0.004163107 -0.000259634 0.000000912 -0.000814548 -0.000780234 0.000000503 0.001097955 0.000243842 0.000001218 0.000144862 -0.000033355 0.000000516 0.000095778 0.000216909 0.000190607 0.000095102 0.000218243 -0.000190888 0.000384379 -0.000457675 0.000000057 -0.000088799 -0.000206484 -0.000000299 -0.000340702 -0.000223992 -0.000000672 154.98089999999996 AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000034702 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H6Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.98089999999996 0 1 AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8270.inp" -scrdir="/scratch/" chk=000034702-Freq.chk nprocshared=4 mem=3GB #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 000034702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 0 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 (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| 0.004109 0.001052 0.005978 0.002216 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.829901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.8740566541 118 264 118 41 41 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.98089999999996 AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.258903 0.000000 2.791648 4.142074 0.000000 1.812156 2.814473 1.421392 0.000000 4.101036 4.619741 1.417943 2.430539 0.000000 3.098959 5.371344 1.516606 2.561535 2.553755 0.000000 2.802932 1.809133 2.468609 1.414737 2.810772 3.863454 0.000000 4.628079 4.090434 2.468666 2.815924 1.413211 3.858997 2.433869 0.000000 4.120082 2.773431 2.860940 2.451452 2.448052 4.377536 1.410085 1.410860 0.000000 4.958967 5.715220 2.167624 3.421909 1.095499 2.743319 3.906271 2.178499 3.439889 0.000000 2.999688 5.559427 2.177904 2.885765 3.290174 1.105648 4.223623 4.510454 4.891046 3.517326 0.000000 2.999304 5.559234 2.177911 2.885609 3.290330 1.105647 4.223529 4.510584 4.891072 3.517576 1.773239 0.000000 4.198789 6.270843 2.165936 3.469011 2.638794 1.103449 4.634442 4.050254 4.872460 2.363444 1.791993 1.792003 0.000000 5.722957 4.943741 3.458257 3.910803 2.181279 4.734066 3.425089 1.094878 2.170328 2.513768 5.412665 5.412844 4.731172 0.000000 4.972279 2.882683 3.955117 3.438507 3.447198 5.471723 2.169387 2.188239 1.094264 4.354224 5.963906 5.963928 5.948769 2.517154 0.000000 C7H6Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.98089999999996 AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; 1.4625732 1.1242322 0.6381817 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= 2775 NPrTT= 13408 LenC2= 2594 LenP2D= 8895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.87D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1189.74139274313 -1189.74826342270 -0.006870679570 -1189.88777093741 -0.139507514714 -1189.87724790949 0.010523027922 -1189.91756551949 -0.040317609995 -1189.92101499787 -0.003449478383 -1189.92107633625 -0.000061338380 -1189.92107884251 -0.000002506259 -1189.92107927647 -0.000000433965 -1189.92110027583 -0.000020999362 -1189.92110039524 -0.000000119411 -1189.92110018965 0.000000205591 -1189.92110048313 -0.000000293481 -1189.92110048443 -0.000000001299 -1189.92110048452 -0.000000000082 -1189.92110048452 -0.000000000006 -1189.92110048452 -0.000000000001 -1189.92110048 17 1.185904143815e+03 -3.926512053309e+03 9.938127523550e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25663423. IVT= 61960 IEndB= 61960 NGot= 402653184 MDV= 377940494 LenX= 377940494 LenY= 377926129 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25650295. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.58D-15 2.08D-09 XBig12= 2.20D+02 8.34D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.58D-15 2.08D-09 XBig12= 3.94D+01 1.06D+00. 45 vectors produced by pass 2 Test12= 6.58D-15 2.08D-09 XBig12= 3.62D-01 9.40D-02. 45 vectors produced by pass 3 Test12= 6.58D-15 2.08D-09 XBig12= 4.06D-04 2.45D-03. 34 vectors produced by pass 4 Test12= 6.58D-15 2.08D-09 XBig12= 9.91D-08 5.12D-05. 8 vectors produced by pass 5 Test12= 6.58D-15 2.08D-09 XBig12= 6.93D-12 3.31D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 2.08D-09 XBig12= 9.07D-16 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 224 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.884 4.003 112.272 0.003 0.000 40.235 218.104 15.627 220.753 0.006 0.000 58.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT300.500S 2017-05-10T00:25:05.000+02:00 -100.71287 -100.71141 -9.98126 -9.97940 -9.94364 -9.92988 -9.92688 -9.92416 -9.90518 -9.19191 -9.19044 -7.01783 -7.01651 -7.00405 -7.00327 -7.00243 -7.00179 -0.83601 -0.78403 -0.76992 -0.71082 -0.67157 -0.63740 -0.55393 -0.54839 -0.46989 -0.44777 -0.41832 -0.39651 -0.39311 -0.38709 -0.36093 -0.35539 -0.33550 -0.32896 -0.30080 -0.29443 -0.28517 -0.26478 -0.23182 -0.22565 -0.05707 -0.05517 -0.04517 0.01442 0.07651 0.09700 0.10499 0.12536 0.13321 0.14987 0.15678 0.16908 0.20154 0.21904 0.23612 0.23784 0.24642 0.27434 0.27574 0.33034 0.33662 0.34068 0.34759 0.35494 0.36173 0.37252 0.38428 0.38855 0.40508 0.41584 0.41932 0.47625 0.50229 0.50240 0.52053 0.54577 0.59383 0.60273 0.64346 0.66327 0.67883 0.69018 0.71582 0.73695 0.75695 0.84462 0.87480 0.90489 0.90849 0.95361 0.98825 1.02885 1.05773 1.08721 1.11076 1.14300 1.19494 1.23667 1.27652 1.41922 5.85331 5.85947 5.88844 5.89116 5.91524 5.96609 8.74312 8.91005 22.24589 22.52135 22.54613 22.60718 22.64154 22.64794 22.76094 217.63897 217.82413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl C C C C C C C H H H H H H -0.010647 -0.016726 0.543154 -0.256186 -0.416735 -0.789336 -0.072824 -0.208621 -0.228973 0.240499 0.248669 0.248666 0.222934 0.236465 0.259660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl C C C C C C C -0.010647 -0.016726 0.543154 -0.256186 -0.176236 -0.069066 -0.072824 0.027844 0.030686 0.00000 9.92191257e-01 7.05647207e-01 4.89397224e-05 1.15883637e+02 4.00347329e+00 1.12272470e+02 3.29533500e-03 -3.08609351e-04 4.02351065e+01 -0.0032 -0.0032 -0.0024 5.6886 10.2709 12.0843 94.6735 149.4012 193.4935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.6322 149.3292 193.4935 211.5864 240.7870 254.0620 358.9227 417.1103 468.6155 508.4819 515.8052 545.9811 705.9491 714.6445 778.5644 841.7356 895.2916 972.7046 992.8582 1033.6511 1048.9713 1090.4284 1156.1667 1188.7133 1256.9459 1356.9926 1400.7803 1403.5811 1440.4718 1462.4263 1474.4015 1568.1207 1591.0921 2983.5634 3064.9772 3091.5357 3137.1606 3154.4859 3172.9366 6.0236 1.0499 28.9946 3.6964 4.2584 4.2225 10.2420 5.4165 5.2576 3.9492 3.8626 5.8336 3.7745 7.4731 1.2808 5.2224 1.3259 1.3327 1.9812 3.1666 1.5263 2.0054 1.6061 1.4995 1.9969 9.0420 1.7742 1.5651 2.5259 1.0445 1.1339 5.9809 6.9948 1.0365 1.0974 1.0999 1.0873 1.0924 1.0990 0.0318 0.0138 0.6396 0.0975 0.1455 0.1606 0.7774 0.5552 0.6802 0.6016 0.6055 1.0246 1.1083 2.2487 0.4574 2.1801 0.6262 0.7429 1.1507 1.9934 0.9895 1.4049 1.2650 1.2484 1.8589 9.8100 2.0512 1.8166 3.0880 1.3162 1.4522 8.6652 10.4332 5.4363 6.0738 6.1939 6.3047 6.4046 6.5191 0.1876 0.9105 0.0032 0.0004 6.9017 0.8648 2.5155 3.8575 2.4255 0.0489 0.0734 9.9772 6.3643 19.7074 65.9259 29.3967 0.0283 0.3562 3.1571 50.6859 9.5124 4.8910 9.4481 11.3272 2.5635 0.2183 28.9142 19.3215 21.1888 15.1572 33.7013 11.4064 9.4573 18.3522 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