Gaussian 09 GINC-KIMIK2132 CBGUSER 000035578 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.8017 0 1 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClON2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17670.inp" -scrdir="/scratch/" chk=000035578.chk nprocshared=8 mem=31GB #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 000035578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 16 16 16 13 13 13 14 14 14 15 16 11 12 12 15 11 15 13 14 17 18 19 1.8106 1.8085 1.8098 1.8107 1.8086 1.8099 1.3753 1.4204 1.343 1.3428 1.3428 1.3428 1.3427 1.3428 1.4909 1.4908 1.0953 1.0953 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 11 12 11 8 8 10 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 7 9 7 7 7 17 17 18 7 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 16 12 15 15 10 13 13 9 14 14 2 3 11 3 11 11 5 6 12 6 12 12 9 10 10 17 18 19 18 19 19 116.5616 113.3651 113.3683 113.369 126.63 116.6924 116.6776 126.6344 116.6931 116.6726 105.5698 107.8761 110.8354 105.7835 115.7279 110.6092 105.5656 107.8709 110.8275 105.7871 115.7398 110.6102 116.7102 116.6564 126.6333 111.09 111.0806 107.9506 110.8276 107.8706 107.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 12 12 11 11 15 15 12 12 15 15 11 11 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 16 16 16 11 11 12 12 12 12 15 15 11 11 15 15 13 13 13 13 13 13 14 14 14 14 14 14 9 10 17 18 19 10 13 9 14 8 14 7 10 8 13 7 9 1 2 3 1 2 3 4 5 6 4 5 6 -0.0198 -179.9941 61.9316 -61.9228 -179.9904 0.0042 179.9857 -0.0075 -179.9799 0.0127 179.9851 -179.9872 -0.0158 -0.0067 -179.9882 179.9845 0.0131 59.9977 -179.8579 -59.6069 -120.0189 0.1255 120.3766 60.0015 -179.8572 -59.5921 -119.9737 0.1675 120.4327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 114 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 37467 LenC2= 6430 LenP2D= 19104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.95D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00885 0.00887 0.01422 0.01606 0.01664 0.02019 0.02333 0.02448 0.02448 0.02449 0.10307 0.10900 0.11081 0.11107 0.11364 0.11916 0.12245 0.15976 0.16000 0.21704 0.24242 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25086 0.25223 0.25291 0.25324 0.25329 0.25360 0.25477 0.29559 0.29894 0.31615 0.33360 0.34205 0.34334 0.34627 0.36123 0.51689 0.51856 0.54523 0.55832 0.56699 0.57279 0.58340 RFO step: Lambda=-2.69251041D-06. 1 2 3 0.00153853 0.00000133 0.00000000 0.00000105 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.52295 3.47442 3.52257 3.51869 3.48757 3.51808 2.56116 2.81283 2.58474 2.56636 2.56478 2.58846 2.55462 2.59060 2.90155 2.90187 2.08232 2.08232 2.07419 2.05280 2.00094 2.00022 1.99323 2.19624 2.01875 2.06820 2.18917 2.02572 2.06829 1.90485 1.90402 1.89127 1.90482 1.96596 1.89210 1.90106 1.90739 1.89499 1.90106 1.96273 1.89607 2.08666 2.00995 2.18657 1.92184 1.92186 1.81115 1.91028 1.94844 1.94846 0.00019 -3.14156 1.05413 -1.05393 -3.14150 -0.00034 -3.14054 -0.00008 -3.14040 0.00028 3.14058 3.14130 -0.00011 0.00049 3.14065 3.14152 -0.00025 1.03502 -3.13897 -1.02926 -2.10528 0.00391 2.11362 1.04028 -3.13799 -1.03235 -2.10013 0.00478 2.11042 -0.00013 -0.00031 -0.00014 -0.00018 -0.00026 -0.00019 0.00031 0.00033 -0.00002 -0.00022 0.00009 -0.00050 -0.00010 -0.00019 -0.00038 -0.00036 -0.00009 -0.00009 0.00010 -0.00021 -0.00009 0.00011 0.00012 -0.00005 0.00010 -0.00005 -0.00001 0.00013 -0.00011 -0.00008 0.00003 0.00006 -0.00007 0.00000 0.00006 -0.00008 0.00003 0.00005 -0.00008 0.00000 0.00007 0.00008 0.00000 -0.00007 -0.00006 -0.00006 0.00005 0.00020 -0.00007 -0.00007 -0.00001 0.00000 0.00009 -0.00009 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00007 0.00002 -0.00003 0.00005 -0.00001 -0.00006 0.00007 0.00001 -0.00004 0.00006 -0.00001 -0.00005 -0.00015 -0.00057 -0.00015 -0.00025 -0.00035 -0.00026 -0.00034 0.00127 0.00025 -0.00003 -0.00018 -0.00002 -0.00040 0.00033 -0.00016 -0.00015 -0.00017 -0.00017 -0.00023 -0.00069 -0.00006 0.00007 0.00003 0.00005 0.00007 -0.00012 0.00004 0.00016 -0.00020 -0.00008 -0.00027 -0.00008 -0.00007 0.00055 -0.00007 -0.00010 -0.00019 -0.00005 -0.00009 0.00047 -0.00005 0.00002 0.00010 -0.00012 -0.00056 -0.00056 -0.00055 0.00070 0.00044 0.00044 0.00004 -0.00001 0.00007 -0.00007 0.00000 -0.00007 0.00018 -0.00002 0.00014 0.00006 -0.00010 -0.00007 -0.00002 0.00011 -0.00015 -0.00001 -0.00006 -0.00025 -0.00006 0.00015 -0.00002 0.00017 0.00038 -0.00010 0.00003 0.00018 0.00004 0.00017 0.00032 -0.00037 -0.00102 -0.00040 -0.00053 -0.00089 -0.00059 0.00082 0.00042 -0.00009 -0.00037 0.00029 -0.00094 0.00001 -0.00050 -0.00109 -0.00105 -0.00021 -0.00021 0.00045 -0.00055 -0.00019 0.00038 0.00048 -0.00021 0.00036 -0.00015 -0.00005 0.00044 -0.00039 -0.00040 0.00065 0.00033 -0.00036 -0.00050 0.00034 -0.00042 0.00063 0.00028 -0.00036 -0.00048 0.00039 0.00047 -0.00006 -0.00042 -0.00007 -0.00006 0.00027 0.00144 -0.00083 -0.00083 -0.00031 0.00018 0.00085 -0.00087 -0.00001 0.00077 -0.00153 0.00026 -0.00103 -0.00071 0.00061 0.00075 0.00021 -0.00119 0.00117 0.00014 0.00066 0.00248 0.00188 0.00134 0.00036 -0.00024 -0.00079 0.00210 0.00146 0.00096 0.00090 0.00026 -0.00023 -0.00052 -0.00159 -0.00055 -0.00078 -0.00124 -0.00084 0.00048 0.00168 0.00016 -0.00040 0.00011 -0.00096 -0.00038 -0.00017 -0.00125 -0.00120 -0.00038 -0.00038 0.00023 -0.00125 -0.00025 0.00045 0.00051 -0.00016 0.00043 -0.00027 -0.00001 0.00060 -0.00059 -0.00048 0.00038 0.00025 -0.00043 0.00004 0.00026 -0.00052 0.00044 0.00023 -0.00045 -0.00001 0.00034 0.00049 0.00005 -0.00054 -0.00063 -0.00063 -0.00028 0.00214 -0.00040 -0.00039 -0.00027 0.00017 0.00092 -0.00094 -0.00001 0.00070 -0.00135 0.00025 -0.00089 -0.00065 0.00051 0.00068 0.00019 -0.00108 0.00102 0.00013 0.00060 0.00223 0.00182 0.00149 0.00034 -0.00007 -0.00040 0.00199 0.00149 0.00115 0.00094 0.00044 0.00009 3.52244 3.47283 3.52202 3.51791 3.48634 3.51724 2.56163 2.81451 2.58489 2.56595 2.56489 2.58749 2.55424 2.59043 2.90030 2.90067 2.08195 2.08195 2.07442 2.05155 2.00069 2.00067 1.99374 2.19608 2.01918 2.06793 2.18916 2.02633 2.06770 1.90437 1.90440 1.89152 1.90439 1.96600 1.89236 1.90054 1.90782 1.89522 1.90060 1.96272 1.89641 2.08716 2.01000 2.18603 1.92121 1.92123 1.81087 1.91243 1.94805 1.94807 -0.00008 -3.14140 1.05505 -1.05486 -3.14151 0.00036 3.14130 0.00016 -3.14130 -0.00036 3.14109 -3.14120 0.00009 -0.00060 -3.14152 -3.14153 0.00035 1.03725 -3.13715 -1.02777 -2.10495 0.00384 2.11321 1.04227 -3.13650 -1.03121 -2.09919 0.00522 2.11051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000496 0.000133 0.004942 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.862100e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 16 16 16 13 13 13 14 14 14 15 16 11 12 12 15 11 15 13 14 17 18 19 1.8643 1.8386 1.8641 1.862 1.8455 1.8617 1.3553 1.4885 1.3678 1.3581 1.3572 1.3698 1.3518 1.3709 1.5354 1.5356 1.1019 1.1019 1.0976 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 15 11 12 11 8 8 10 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 7 9 7 7 7 17 17 18 7 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 16 12 15 15 10 13 13 9 14 14 2 3 11 3 11 11 5 6 12 6 12 12 9 10 10 17 18 19 18 19 19 117.6166 114.6456 114.604 114.2034 125.8352 115.6657 118.4991 125.4303 116.0655 118.5042 109.14 109.0923 108.362 109.138 112.6411 108.4092 108.923 109.2852 108.5747 108.9226 112.4561 108.6368 119.557 115.1616 125.2814 110.1136 110.1142 103.7711 109.4512 111.6376 111.6386 -DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 16 16 15 15 15 12 12 11 11 15 15 12 12 15 15 11 11 8 8 8 10 10 10 8 8 8 9 9 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 15 15 16 16 16 11 11 12 12 12 12 15 15 11 11 15 15 13 13 13 13 13 13 14 14 14 14 14 9 10 17 18 19 10 13 9 14 8 14 7 10 8 13 7 9 1 2 3 1 2 3 4 5 6 4 5 0.0111 -179.9984 60.3974 -60.3855 -179.9948 -0.0193 180.0606 -0.0048 -179.9319 0.0163 179.9418 -180.0166 -0.0061 0.0279 -180.0541 -180.0041 -0.0141 59.3024 -179.8499 -58.9723 -120.6239 0.2238 121.1014 59.6036 -179.7937 -59.1494 -120.3289 0.2739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.8017 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 18 H 1S 2S 19 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74387 1.22396 0.97492 1.01077 1.09596 0.90624 1.80267 1.79615 1.78830 0.22701 0.22768 0.22852 0.92606 0.84141 0.73944 0.92295 0.78092 0.59801 0.74387 1.22396 0.97510 1.01018 1.09926 0.89549 1.79026 1.79331 1.80350 0.22824 0.22793 0.22694 0.76603 0.80503 0.93667 0.68005 0.68184 0.92873 0.74387 1.22396 0.97492 1.01077 1.09600 0.90619 1.80275 1.79602 1.78836 0.22699 0.22769 0.22851 0.92715 0.83975 0.74028 0.92369 0.77828 0.59906 0.74387 1.22396 0.97494 1.01076 1.09631 0.90633 1.80381 1.79502 1.78826 0.22684 0.22782 0.22852 0.94149 0.82646 0.73899 0.93137 0.77012 0.59680 0.74387 1.22396 0.97502 1.01031 1.09764 0.89640 1.78314 1.80053 1.80349 0.22907 0.22716 0.22699 0.67262 0.89901 0.93609 0.52965 0.84225 0.93166 0.74387 1.22396 0.97494 1.01075 1.09635 0.90626 1.80381 1.79495 1.78835 0.22684 0.22782 0.22851 0.94154 0.82552 0.74017 0.93068 0.76832 0.59828 1.13230 0.85936 0.95283 0.86283 1.12174 1.06253 1.26461 0.23241 0.23389 0.44557 1.15972 0.83022 0.89531 0.71995 0.93225 1.15702 0.86261 -0.18047 0.24420 0.25635 1.15971 0.83023 0.89417 0.71604 1.13125 0.95693 0.87116 0.21425 -0.04812 0.29369 1.15974 0.83021 0.89823 0.72219 1.06377 1.02335 0.85704 0.08680 0.02128 0.26174 1.17435 0.81408 0.78341 0.22192 0.91389 0.88582 0.77450 -0.23069 0.16327 0.21035 1.17435 0.81408 0.78421 0.21686 0.90574 0.89654 0.77322 -0.11586 0.01625 0.20282 1.17459 0.81366 0.68832 1.19668 0.88660 0.80809 0.79212 0.21379 0.20850 0.16073 1.17459 0.81365 0.68850 1.19765 0.85211 0.84071 0.79336 0.20823 0.21205 0.16353 1.17433 0.81417 0.78925 0.24133 0.91131 0.83378 0.80116 0.20688 0.04448 0.16699 1.17426 0.81431 0.75318 0.66018 0.71518 0.96718 0.99109 0.05608 0.19402 0.19765 0.51275 0.24198 0.51277 0.24196 0.51432 0.23698 -2.5212 2.5548 -0.0016 3.5894 -137.2561 -130.5431 -129.7562 -9.7578 -0.0039 -0.0029 -4.7376 1.9754 2.7622 -9.7578 -0.0039 -0.0029 -38.5239 178.0164 -0.0259 -43.5005 68.9884 -0.0177 -9.8317 43.5985 -0.0153 0.0250 -5037.1045 -2376.4137 -740.9974 -123.8870 -0.0009 -231.4215 0.0211 -0.1120 -0.0246 -1206.1481 -958.6417 -515.8213 0.0259 0.0213 -41.6346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.8017 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClON2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.017210 0.000000 3.037036 3.017006 0.000000 5.840708 6.963544 4.980272 0.000000 6.951742 7.894802 6.953371 3.016945 0.000000 4.979222 6.963914 5.824741 3.036894 3.016675 0.000000 5.949411 4.954514 5.955585 5.997987 5.029484 6.005333 0.000000 3.129739 4.077261 3.127254 3.138899 4.075402 3.135444 4.073083 0.000000 5.137664 5.272125 5.140048 3.791098 2.933450 3.796739 2.354696 2.413175 0.000000 3.787347 2.932727 3.791906 5.155130 5.276707 5.157825 2.301325 2.421442 2.434076 0.000000 2.763426 2.812729 2.764062 4.376101 5.103005 4.375303 3.508128 1.367785 2.718698 1.351846 0.000000 4.358109 5.101705 4.357715 2.765281 2.815878 2.766068 3.549625 1.358057 1.357224 2.729059 2.294418 0.000000 1.864267 1.838583 1.864064 5.294896 6.494862 5.290670 4.784355 2.459193 4.253609 2.483112 1.535436 3.689296 0.000000 5.280786 6.495721 5.277550 1.862010 1.845544 1.861689 4.841383 2.456638 2.487841 4.264331 3.695208 1.535604 4.914086 0.000000 4.832996 4.298996 4.837443 4.841993 4.297789 4.847422 1.355306 2.718342 1.369752 1.370886 2.286128 2.294842 3.709814 3.716267 0.000000 7.182652 6.430620 7.188485 6.267980 4.655739 6.277276 1.488486 4.967725 2.723962 3.668695 4.719728 4.080474 6.117803 5.027752 2.433668 0.000000 7.539177 6.830777 7.172865 5.766169 4.220016 6.231116 2.134919 4.987330 2.696625 4.018466 4.918236 3.985869 6.360469 4.751459 2.741082 1.101919 0.000000 7.166257 6.831847 7.542841 6.223336 4.217260 5.777555 2.134926 4.987075 2.696316 4.018439 4.918202 3.985458 6.360097 4.751474 2.741010 1.101917 1.799203 0.000000 7.943893 6.888048 7.950779 7.335312 5.701729 7.344981 2.048943 5.940499 3.789119 4.349848 5.534486 5.138892 6.832958 6.124846 3.285435 1.097615 1.819599 1.819608 0.000000 0.3753786 0.1997839 0.1565786 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= 207 207 207 207 207 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 37467 LenC2= 6408 LenP2D= 18994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3228.87102752325 -3228.84509997471 0.025927548540 -3229.03177848982 -0.186678515109 -3229.02105455244 0.010723937381 -3229.09032552220 -0.069270969758 -3229.09889679867 -0.008571276478 -3229.10006126092 -0.001164462245 -3229.10011337535 -0.000052114429 -3229.10012059531 -0.000007219958 -3229.10037359306 -0.000252997756 -3229.10037386676 -0.000000273697 -3229.10037354890 0.000000317863 -3229.10037410451 -0.000000555609 -3229.10037413344 -0.000000028937 -3229.10037413386 -0.000000000415 -3229.10037413397 -0.000000000111 -3229.10037413399 -0.000000000024 -3229.10037413404 -0.000000000049 -3229.10037413 18 3.220556699091e+03 -1.153441220881e+04 3.144385542836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754567. IVT= 158972 IEndB= 158972 NGot= 4160749568 MDV= 3895964082 LenX= 3895964082 LenY= 3895917845 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.91936119e-01 1.00514408e+00 -6.13848683e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 17 17 8 7 7 7 6 6 6 6 6 6 1 1 1 -0.004402255 -0.015492180 -0.023123429 0.007876862 0.023074475 0.000314177 -0.004020068 -0.015559753 0.023164622 0.008956312 -0.012801145 0.022909875 -0.016385043 0.019623418 -0.000336381 0.008598586 -0.013021154 -0.022945342 0.038002106 -0.014680243 -0.000001639 -0.002206276 -0.012131752 -0.000025789 -0.009172771 -0.006443402 0.000006962 0.009495502 0.006962461 -0.000065494 0.012019060 0.010008718 -0.000196803 -0.011738510 -0.001000359 0.000252324 0.021900747 -0.005053994 -0.000048310 -0.016702123 -0.013848797 0.000052910 -0.008980753 0.039521849 0.000061895 -0.030377346 0.015698089 -0.000003850 -0.004788599 -0.004743182 0.001758715 -0.004813576 -0.004749394 -0.001783513 0.006738144 0.004636343 0.000009070 0.039521849 0.013757147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3229.11965414472 -3229.11967631566 -0.000022170945 -3229.11966819776 0.000008117901 -3229.11968254309 -0.000014345324 -3229.11968298490 -0.000000441813 -3229.11968303318 -0.000000048283 -3229.11968303635 -0.000000003168 -3229.11968303665 -0.000000000301 -3229.11968303672 -0.000000000070 -3229.11968303672 -0.000000000003 -3229.11968304 10 3.219482466962e+03 -1.146724472739e+04 3.111708805619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754567. IVT= 158972 IEndB= 158972 NGot= 4160749568 MDV= 3895964082 LenX= 3895964082 LenY= 3895917845 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= 23005 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 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 O O O O O O O O O V V V V V V V V V V V V V V 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0.02688 -0.00013 -0.02360 0.00001 0.00004 0.00021 0.00001 -0.04663 -0.01083 0.00001 -0.00002 0.02550 -0.00108 -0.00213 -0.00099 -0.02129 0.00005 0.10934 0.00004 -0.32470 -0.43346 0.39211 0.97968 -0.74487 0.00015 1.25531 -1.01795 -0.00141 -0.07753 -0.00215 -0.91403 -0.15207 0.77259 -0.11946 0.41241 0.00131 -0.83025 -0.00933 0.25260 0.54505 -0.01951 -0.60693 0.06385 0.35283 0.46272 -0.47903 -0.20415 -0.00119 0.25390 -0.00095 0.06720 -0.00310 0.00176 -0.21953 0.09516 -0.14190 -0.29252 0.41142 -0.00214 -0.00350 0.00160 -0.33566 0.07535 0.15803 0.77533 0.00382 0.30019 0.46806 0.30072 -0.00078 0.00379 -0.00306 0.07386 0.30010 -0.00099 -0.00937 -0.48869 0.43367 0.07780 0.15545 -1.32677 0.26578 -0.00250 0.15700 0.03792 0.00618 0.39960 0.20695 -0.00034 0.78311 1.68129 1.26472 -1.14398 -1.04129 -0.12492 -0.33752 -0.34769 -0.04243 -0.00012 0.01039 0.00032 -0.00597 0.00388 -0.01581 -0.01818 0.00005 -0.00480 0.00025 -0.00063 -0.01181 -0.00025 0.00007 0.00305 -0.00026 -0.01158 0.00749 0.00265 0.00408 -0.00010 0.00011 -0.01143 0.00021 0.00394 0.00267 -0.01217 -0.09833 0.02957 -0.00854 0.01557 0.03593 -0.01040 0.02176 0.00022 0.00049 -0.00002 0.00002 -0.00213 0.00007 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 18 H 1S 2S 19 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74388 1.22395 0.97504 1.01098 1.09784 0.91077 1.80317 1.79578 1.78732 0.22713 0.22788 0.22881 0.93050 0.83458 0.72416 0.94402 0.79459 0.61681 0.74388 1.22395 0.97517 1.01033 1.10166 0.90103 1.79192 1.79131 1.80316 0.22812 0.22819 0.22698 0.78652 0.77819 0.93205 0.72101 0.67467 0.92711 0.74388 1.22395 0.97504 1.01098 1.09786 0.91071 1.80319 1.79561 1.78749 0.22713 0.22790 0.22879 0.93072 0.83228 0.72632 0.94405 0.79118 0.61982 0.74388 1.22395 0.97506 1.01094 1.09837 0.91062 1.80348 1.79553 1.78724 0.22702 0.22793 0.22879 0.93550 0.83093 0.72334 0.93806 0.79744 0.61395 0.74388 1.22395 0.97509 1.01050 1.09969 0.90216 1.78396 1.79936 1.80315 0.22907 0.22738 0.22706 0.68149 0.88246 0.93117 0.56864 0.84154 0.93259 0.74388 1.22395 0.97506 1.01094 1.09840 0.91054 1.80347 1.79536 1.78742 0.22702 0.22795 0.22877 0.93538 0.82877 0.72572 0.93754 0.79414 0.61724 1.13237 0.85929 0.95669 0.87381 1.11298 1.05486 1.25752 0.26682 0.22262 0.44564 1.15977 0.83021 0.89481 0.73463 0.92160 1.14947 0.85771 -0.16496 0.25689 0.26547 1.15973 0.83027 0.89070 0.73270 1.12288 0.94428 0.87223 0.23478 -0.05064 0.30116 1.15978 0.83020 0.89779 0.73788 1.04681 1.02152 0.85456 0.09325 0.03834 0.26960 1.17444 0.81414 0.78226 0.26522 0.89552 0.87385 0.76540 -0.19362 0.15792 0.21371 1.17443 0.81415 0.78291 0.25825 0.88995 0.88172 0.76659 -0.08184 0.01239 0.20683 1.17478 0.81366 0.69487 1.15810 0.85889 0.78211 0.75954 0.17180 0.18854 0.17018 1.17479 0.81365 0.69508 1.15888 0.82054 0.81673 0.76145 0.17697 0.18375 0.17036 1.17439 0.81422 0.78963 0.25298 0.89561 0.83257 0.79340 0.20859 0.03869 0.17338 1.17438 0.81427 0.75565 0.68314 0.69245 0.94487 0.98807 0.06273 0.18449 0.19720 0.50873 0.23938 0.50873 0.23937 0.51157 0.24054 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl O N N N C C C C C C H H H 0.122791 0.154754 0.123127 0.127959 0.136868 0.128446 -0.182605 0.094399 -0.038084 0.050254 0.251166 0.294632 -0.772472 -0.772208 0.026543 -0.497241 0.251893 0.251897 0.247882 0.00000 -1.07523582e+00 1.24702073e+00 -6.60757153e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7330 3.1696 -0.0017 4.1852 -136.5820 -128.5317 -130.0256 -10.5519 0.0042 -0.0052 -4.8689 3.1814 1.6875 -10.5519 0.0042 -0.0052 -41.8393 201.2921 -0.0022 -47.1174 77.8320 -0.0019 -10.4063 46.5270 -0.0268 0.0154 -5022.3227 -2481.1883 -785.9798 -127.8684 -0.7742 -251.5466 -0.2422 -1.4015 -0.3305 -1226.8239 -969.0752 -546.6920 -0.0767 -0.2543 -44.1496 0 -3229.119683 6.391E-9 2.02E-4 -3.6198873,2.365288,1.2545994,-7.8450587,0.0031258,-0.0038841 C01 [X(C6H3Cl6N3O1)] -1.0752358 1.2470207 -0.0006608 @ 0.000030086 0.000123728 0.000084126 -0.000198397 -0.000237269 -0.000000089 0.000024534 0.000120053 -0.000093913 -0.000068266 0.000130122 -0.000120054 0.000226288 -0.000138408 0.000000671 -0.000065769 0.000128269 0.000137876 0.000391648 0.000267040 0.000008904 -0.000195168 0.000133604 0.000012884 0.000433263 0.000310870 -0.000006987 -0.000242064 -0.000117876 0.000034018 0.000388993 -0.000073572 -0.000102758 -0.000032447 -0.000459770 0.000069571 -0.000200572 0.000153954 0.000039405 0.000161695 0.000144472 -0.000040801 -0.000316213 -0.000533139 -0.000020706 -0.000571304 -0.000315043 -0.000001739 0.000142285 0.000128228 0.000023687 0.000142109 0.000128065 -0.000023949 -0.000050704 0.000106670 -0.000000148 342.8017 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClON2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035578 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H3Cl6N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.8017 0 1 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClON2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23519.inp" -scrdir="/scratch/" chk=000035578-Freq.chk nprocshared=8 mem=31GB #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 000035578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000542 0.000193 0.019018 0.006545 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.675820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.9337111076 214 468 214 85 85 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.8017 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClON2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.017210 0.000000 3.037035 3.017006 0.000000 5.840708 6.963544 4.980273 0.000000 6.951743 7.894802 6.953371 3.016945 0.000000 4.979222 6.963914 5.824741 3.036894 3.016676 0.000000 5.949411 4.954515 5.955586 5.997988 5.029485 6.005334 0.000000 3.129738 4.077261 3.127253 3.138900 4.075403 3.135444 4.073083 0.000000 5.137664 5.272125 5.140048 3.791098 2.933450 3.796739 2.354696 2.413176 0.000000 3.787347 2.932727 3.791906 5.155131 5.276708 5.157826 2.301325 2.421442 2.434076 0.000000 2.763426 2.812728 2.764062 4.376102 5.103006 4.375304 3.508129 1.367785 2.718699 1.351847 0.000000 4.358109 5.101705 4.357714 2.765281 2.815878 2.766068 3.549626 1.358057 1.357225 2.729059 2.294418 0.000000 1.864267 1.838583 1.864063 5.294896 6.494862 5.290670 4.784356 2.459192 4.253609 2.483113 1.535436 3.689296 0.000000 5.280787 6.495721 5.277550 1.862010 1.845544 1.861689 4.841383 2.456639 2.487841 4.264332 3.695209 1.535604 4.914087 0.000000 4.832996 4.298997 4.837443 4.841994 4.297790 4.847422 1.355306 2.718343 1.369752 1.370886 2.286128 2.294842 3.709815 3.716267 0.000000 7.182652 6.430620 7.188485 6.267980 4.655739 6.277276 1.488486 4.967725 2.723962 3.668695 4.719728 4.080474 6.117803 5.027751 2.433668 0.000000 7.539178 6.830778 7.172865 5.766170 4.220016 6.231117 2.134919 4.987331 2.696625 4.018466 4.918236 3.985870 6.360469 4.751459 2.741082 1.101919 0.000000 7.166257 6.831848 7.542841 6.223336 4.217260 5.777556 2.134926 4.987075 2.696316 4.018438 4.918202 3.985459 6.360097 4.751474 2.741010 1.101917 1.799203 0.000000 7.943893 6.888048 7.950779 7.335312 5.701729 7.344981 2.048943 5.940499 3.789119 4.349847 5.534486 5.138892 6.832958 6.124845 3.285434 1.097615 1.819599 1.819608 0.000000 C6H3Cl6N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.8017 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClON2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.3753786 0.1997839 0.1565786 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 37467 LenC2= 6408 LenP2D= 18994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3228.88332038773 -3228.79829096621 0.085029421522 -3229.05635930495 -0.258068338742 -3229.05202875599 0.004330548963 -3229.11343836959 -0.061409613602 -3229.11838394992 -0.004945580336 -3229.11946529284 -0.001081342922 -3229.11953728095 -0.000071988110 -3229.11954829300 -0.000011012045 -3229.11972262652 -0.000174333523 -3229.11972232746 0.000000299067 -3229.11972260436 -0.000000276905 -3229.11972314349 -0.000000539132 -3229.11972318853 -0.000000045034 -3229.11972318911 -0.000000000583 -3229.11972318933 -0.000000000216 -3229.11972318933 -0.000000000007 -3229.11972318937 -0.000000000035 -3229.11972319 18 3.219482598528e+03 -1.146724520174e+04 3.111709168911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754907. IVT= 159312 IEndB= 159312 NGot= 4160749568 MDV= 3895963742 LenX= 3895963742 LenY= 3895917505 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= 23005 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269601806. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.83D-14 1.67D-09 XBig12= 3.57D+02 6.63D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.83D-14 1.67D-09 XBig12= 1.92D+02 3.17D+00. 57 vectors produced by pass 2 Test12= 1.83D-14 1.67D-09 XBig12= 1.36D+00 1.56D-01. 57 vectors produced by pass 3 Test12= 1.83D-14 1.67D-09 XBig12= 5.21D-03 8.08D-03. 55 vectors produced by pass 4 Test12= 1.83D-14 1.67D-09 XBig12= 4.16D-06 2.65D-04. 26 vectors produced by pass 5 Test12= 1.83D-14 1.67D-09 XBig12= 9.18D-10 2.92D-06. 3 vectors produced by pass 6 Test12= 1.83D-14 1.67D-09 XBig12= 2.48D-13 1.11D-07. 1 vectors produced by pass 7 Test12= 1.83D-14 1.67D-09 XBig12= 3.44D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 313 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.283 -8.453 171.528 0.017 0.003 116.028 270.350 -11.353 349.345 0.056 0.015 232.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT808.900S Fri May 5 13:04:12 2017 -100.73865 -100.73720 -100.73718 -100.73311 -100.73302 -100.73300 -18.85360 -14.06741 -14.06532 -14.06206 -10.10133 -10.09692 -10.08236 -10.05205 -10.04988 -9.98116 -9.21734 -9.21572 -9.21569 -9.21179 -9.21155 -9.21152 -7.04432 -7.04266 -7.04264 -7.03886 -7.03845 -7.03843 -7.02896 -7.02850 -7.02742 -7.02741 -7.02698 -7.02695 -7.02339 -7.02328 -7.02326 -7.02284 -7.02283 -7.02280 -1.05380 -0.99485 -0.90808 -0.88615 -0.86290 -0.85935 -0.77894 -0.77768 -0.77422 -0.77330 -0.71480 -0.70043 -0.66370 -0.59784 -0.57242 -0.56580 -0.51790 -0.48575 -0.47803 -0.45994 -0.45182 -0.44850 -0.43318 -0.42722 -0.41817 -0.41713 -0.36739 -0.36457 -0.34679 -0.34130 -0.31745 -0.31714 -0.31188 -0.31185 -0.30677 -0.30019 -0.29614 -0.29219 -0.28981 -0.28703 -0.27996 -0.27767 -0.27327 -0.26178 -0.25657 -0.14520 -0.13008 -0.10358 -0.09903 -0.06256 -0.05161 -0.05098 -0.02634 0.00781 0.03306 0.06666 0.09777 0.12077 0.12706 0.13963 0.14767 0.16055 0.17746 0.18734 0.18880 0.22812 0.22993 0.24593 0.26217 0.27319 0.28000 0.29258 0.29738 0.30534 0.30960 0.33648 0.35121 0.35822 0.35895 0.36735 0.40920 0.42508 0.42584 0.42976 0.44432 0.48272 0.50165 0.51938 0.52776 0.53375 0.55590 0.55752 0.58943 0.59622 0.59644 0.60321 0.62775 0.64117 0.65295 0.65354 0.67263 0.68100 0.69077 0.69993 0.70946 0.72096 0.72664 0.73773 0.74147 0.75579 0.76091 0.77366 0.78101 0.79429 0.80785 0.81989 0.83338 0.90158 0.91988 0.92694 0.96316 0.98487 0.99404 1.02142 1.03335 1.06170 1.07290 1.09699 1.12697 1.21569 1.30199 1.41148 1.42200 1.68336 5.83474 5.83964 5.84331 5.84391 5.85985 5.86724 5.87036 5.87261 5.87755 5.87776 5.88334 5.88380 5.88424 5.88910 5.88947 5.89301 5.89496 5.90102 8.55327 8.63796 8.66041 8.69026 8.71564 8.74336 22.34088 22.38119 22.38831 22.48108 22.49232 22.50958 31.42032 31.48695 31.50328 41.47404 217.42627 217.52211 217.53782 217.56775 217.59932 217.63170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl O N N N C C C C C C H H H 0.122778 0.154801 0.123114 0.127968 0.136841 0.128455 -0.182607 0.094278 -0.038162 0.050103 0.251258 0.294842 -0.772459 -0.772224 0.026573 -0.497217 0.251885 0.251889 0.247881 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 Cl Cl Cl Cl Cl Cl O N N N C C C C C C 0.122778 0.154801 0.123114 0.127968 0.136841 0.128455 -0.182607 0.094278 -0.038162 0.050103 0.251258 0.294842 -0.772459 -0.772224 0.026573 0.254439 0.00000 -9.58592801e-01 1.33881301e+00 -4.04057785e-04 1.61283211e+02 -8.45267523e+00 1.71528362e+02 1.73877585e-02 2.79055544e-03 1.16028441e+02 -12.5357 -11.7357 -6.8315 -0.0032 -0.0023 -0.0016 6.0100 7.0526 57.5625 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7213 -7.7476 57.5579 79.4927 88.4160 118.8641 124.4967 127.4056 160.3398 179.3602 201.0195 208.0029 220.2419 229.4498 251.9698 260.3835 279.7493 311.0174 311.3861 363.6949 379.2144 414.1481 511.4840 594.3740 607.5494 649.5974 656.6032 727.4280 746.4462 768.9661 775.2872 779.9255 839.5475 895.0666 905.6289 1002.7039 1039.8318 1113.2445 1146.2701 1195.3180 1289.6050 1304.5264 1375.4716 1433.8643 1450.5576 1452.8541 1460.4830 1485.2126 3015.9038 3123.7772 3166.8199 34.6588 12.9154 14.1270 25.3974 5.0223 3.5186 1.3666 6.1110 12.6726 33.1056 9.0420 15.7773 14.2028 13.6179 25.9525 6.9178 23.4238 20.0688 21.3518 14.2272 27.6210 12.3778 10.0570 7.7027 13.4905 13.0677 12.9329 11.3742 12.2595 12.1855 12.1583 11.5154 12.5972 12.0908 11.8688 10.0926 8.7689 1.2533 1.7086 5.5500 9.7760 11.6397 2.5929 9.7389 1.6423 1.0494 1.3693 4.2649 1.0292 1.1052 1.1058 0.0028 0.0005 0.0276 0.0946 0.0231 0.0293 0.0125 0.0584 0.1920 0.6275 0.2153 0.4022 0.4059 0.4224 0.9708 0.2763 1.0801 1.1438 1.2198 1.1088 2.3402 1.2509 1.5502 1.6033 2.9339 3.2489 3.2851 3.5461 4.0246 4.2453 4.3057 4.1270 5.2314 5.7071 5.7353 5.9786 5.5863 0.9151 1.3227 4.6721 9.5791 11.6707 2.8903 11.7971 2.0360 1.3050 1.7208 5.5429 5.5153 6.3542 6.5338 0.0005 0.0321 0.0108 0.0577 3.8510 2.6660 0.2531 2.3328 3.0104 0.0322 0.7988 1.6005 0.1673 1.3839 0.5864 5.4495 0.0266 2.8661 1.3950 2.2497 0.0424 1.7867 7.3833 8.6233 0.3418 153.7750 98.7354 176.6481 156.6068 0.8139 31.7189 66.1107 2.8701 47.3851 33.0270 43.8434 11.3111 0.0429 5.7905 34.8380 178.3096 5.6034 183.3238 245.3910 41.6951 18.1399 73.6249 505.2504 22.8803 15.7529 14.9000 17 17 17 17 17 17 8 7 7 7 6 6 6 6 6 6 1 1 1 -0.07 -0.33 0.28 0.00 0.00 -0.28 0.07 0.33 0.28 0.13 -0.34 -0.29 0.00 0.00 0.31 -0.13 0.33 -0.29 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 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