Gaussian 09 GINC-KIMIK2098 CBGUSER 000140088 EM64L-G09RevD.01 15-Jul-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 376.23366999999996 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12IClClClClClC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32758.inp" -scrdir="/scratch/" chk=000140088.chk nprocshared=8 mem=21GB #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 000140088 1 2 3 4 5 6 7 8 9 10 11 12 127 35 35 35 35 35 12 12 12 12 12 12 126.9004000 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 5 3 3 3 3 3 0 0 0 0 0 0 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 1 2 3 4 5 6 7 7 8 9 10 11 7 8 9 10 11 12 8 9 11 10 12 12 2.1555 1.7459 1.746 1.7454 1.7452 1.7444 1.395 1.3949 1.3949 1.3949 1.3947 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 2 2 7 3 3 7 4 4 9 5 5 8 6 6 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 120.0013 120.0045 119.9942 121.1487 118.8543 119.997 121.1382 118.8571 120.0048 120.2621 119.7399 119.9981 120.2685 119.7318 119.9997 120.0063 119.9874 120.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 8 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 2 11 2 11 3 10 3 10 5 12 5 12 4 12 4 12 6 11 6 11 6 10 6 10 -0.0258 -179.9922 179.9759 0.0095 -0.0233 -179.9983 179.9751 0.0 0.031 -179.9766 179.9981 -0.0095 0.0234 -179.9851 179.9991 -0.0095 0.0038 -179.999 -179.9877 0.0095 -0.0104 179.9924 179.9972 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 12 12 12 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= 4186 NPrTT= 18953 LenC2= 3552 LenP2D= 10976. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 2.26D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.11614 0.17930 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.26553 0.29473 0.30883 0.30944 0.30980 0.31572 0.42733 0.42915 0.46466 0.46485 0.46664 0.51865 RFO step: Lambda=-5.04820671D-05 EMin= 2.15514279D-02 1 2 3 0.00297504 0.00000865 0.00000000 0.00000477 0.00000194 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4.03222 3.39342 3.39345 3.39339 3.39334 3.39084 2.68311 2.68306 2.67991 2.67992 2.67433 2.67434 2.10179 2.10177 2.07962 2.11114 2.06978 2.10226 2.11111 2.06981 2.10227 2.09812 2.09034 2.09472 2.09816 2.09031 2.09472 2.09525 2.09517 2.09277 0.00003 3.14157 -3.14157 -0.00004 0.00000 3.14154 -3.14158 -0.00004 0.00002 -3.14157 -3.14152 0.00008 0.00001 -3.14157 -3.14154 0.00007 -0.00001 3.14158 3.14157 -0.00002 -0.00005 3.14155 3.14154 -0.00005 -0.00049 0.00106 0.00106 0.00061 0.00062 0.00043 -0.00072 -0.00069 -0.00097 -0.00098 -0.00115 -0.00114 0.00056 0.00058 -0.00113 -0.00126 0.00055 0.00071 -0.00125 0.00054 0.00071 0.00059 -0.00045 -0.00014 0.00058 -0.00044 -0.00014 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00371 0.00432 0.00430 0.00420 0.00422 0.00436 0.00031 0.00031 -0.00162 -0.00161 -0.00167 -0.00171 0.00176 0.00172 -0.00348 0.00011 -0.00192 0.00182 0.00009 -0.00191 0.00182 -0.00054 0.00032 0.00023 -0.00054 0.00030 0.00024 0.00032 0.00030 -0.00062 0.00004 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00004 0.00001 -0.00005 -0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00294 0.00241 0.00240 0.00065 0.00069 -0.00016 -0.00154 -0.00148 -0.00099 -0.00099 -0.00153 -0.00149 0.00155 0.00166 -0.00322 -0.00643 0.00395 0.00248 -0.00636 0.00390 0.00246 0.00335 -0.00241 -0.00094 0.00329 -0.00233 -0.00096 -0.00016 -0.00002 0.00018 -0.00007 0.00004 -0.00005 0.00006 -0.00004 0.00005 -0.00005 0.00003 0.00003 0.00001 -0.00007 -0.00010 0.00003 0.00001 -0.00005 -0.00008 0.00001 0.00001 0.00003 0.00004 0.00003 0.00002 0.00005 0.00005 -0.00665 0.00673 0.00670 0.00486 0.00491 0.00419 -0.00123 -0.00117 -0.00260 -0.00261 -0.00320 -0.00320 0.00331 0.00338 -0.00670 -0.00633 0.00203 0.00430 -0.00627 0.00198 0.00428 0.00281 -0.00209 -0.00072 0.00276 -0.00204 -0.00072 0.00017 0.00028 -0.00045 -0.00003 0.00003 -0.00002 0.00005 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00003 -0.00008 -0.00010 0.00000 -0.00003 -0.00005 -0.00008 0.00000 0.00000 0.00002 0.00003 0.00004 0.00004 0.00006 0.00006 4.02557 3.40015 3.40016 3.39825 3.39825 3.39503 2.68188 2.68189 2.67731 2.67732 2.67113 2.67114 2.10511 2.10515 2.07293 2.10481 2.07181 2.10656 2.10484 2.07179 2.10655 2.10093 2.08825 2.09401 2.10092 2.08827 2.09400 2.09542 2.09545 2.09232 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 3.14159 -0.00001 0.00001 3.14159 -3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001261 0.000557 0.009634 0.002980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.984240e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 7 8 9 10 11 7 8 9 10 11 12 8 9 11 10 12 12 2.1338 1.7957 1.7957 1.7957 1.7957 1.7944 1.4198 1.4198 1.4181 1.4182 1.4152 1.4152 -DE/DX = -0.0005|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0011|-DE/DX = -0.0011 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 8 2 2 7 3 3 7 4 4 9 5 5 8 6 6 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 120.4238 120.4225 119.1537 120.9593 118.5898 120.4509 120.9576 118.5911 120.4512 120.2136 119.7675 120.0189 120.2155 119.7659 120.0186 120.0488 120.0444 119.9068 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0011|-DE/DX = -0.0013|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = -0.0012|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-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 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 2 11 2 11 3 10 3 10 5 12 5 12 4 12 4 12 6 11 6 11 6 10 6 0.0019 -180.0015 -179.9989 -0.0022 -0.0003 -180.0029 180.0005 -0.0021 0.0009 180.0015 180.0042 0.0048 0.0006 180.0014 -179.9969 0.0039 -0.0004 179.9994 -180.0012 -0.0014 -0.0026 179.9976 -180.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.23366999999996 AuxInfo=1/0/N:12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12IClClClClClC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; 0.000000 3.396364 0.000000 3.396175 5.474500 0.000000 5.802281 6.280858 3.117272 0.000000 5.802234 3.117181 6.280673 5.430800 0.000000 6.689700 5.420865 5.421173 3.132945 3.132323 0.000000 2.155500 2.741111 2.741064 4.025873 4.025728 4.534200 0.000000 3.098272 1.745869 4.034302 4.535290 2.728666 4.022338 1.395009 0.000000 3.098269 4.034226 1.746032 2.728773 4.534940 4.022354 1.394945 2.416100 0.000000 4.416392 4.535530 2.710218 1.745424 4.020652 2.724272 2.416135 2.789877 1.394900 0.000000 4.416352 2.710036 4.535563 4.020975 1.745208 2.724180 2.416095 1.394900 2.789744 2.416000 0.000000 4.945300 4.013186 4.013167 2.721586 2.721446 1.744400 2.789800 2.416062 2.415872 1.394735 1.394932 0.000000 0.4554043 0.2467462 0.1600359 -10.01181 -10.01180 -10.01152 -10.01061 -10.01053 -9.99985 -9.22165 -9.22099 -9.22097 -9.22095 -9.22091 -7.04788 -7.04720 -7.04718 -7.04713 -7.04711 -7.03351 -7.03282 -7.03281 -7.03280 -7.03279 -7.03234 -7.03171 -7.03169 -7.03168 -7.03167 -0.90755 -0.86753 -0.85344 -0.82104 -0.80896 -0.78503 -0.71899 -0.69050 -0.65919 -0.58521 -0.58420 -0.52154 -0.49333 -0.45010 -0.43979 -0.43817 -0.42765 -0.40270 -0.37752 -0.37263 -0.36705 -0.32522 -0.32170 -0.32121 -0.31807 -0.31375 -0.29623 -0.29282 -0.28067 -0.27245 -0.24441 -0.24353 -0.23931 -0.11978 -0.08750 -0.08515 -0.06363 -0.03178 -0.00419 0.02326 0.02579 0.03836 0.04068 0.05206 0.05621 0.15961 0.17822 0.19804 0.21977 0.23916 0.29783 0.30937 0.31723 0.32605 0.32664 0.34444 0.34498 0.35390 0.36606 0.37919 0.38100 0.40607 0.41359 0.45320 0.46286 0.47487 0.49584 0.51490 0.51562 0.58042 0.58836 0.60025 0.60696 0.62396 0.65301 0.65310 0.65728 0.67787 0.68164 0.68792 0.70375 0.71663 0.74709 0.75784 0.79028 0.81686 0.87535 0.88893 0.92854 0.95852 1.00500 1.02467 1.07677 1.12496 1.14202 1.17559 1.20797 1.27812 5.80571 5.80959 5.82918 5.83059 5.83893 5.84839 5.86570 5.86925 5.87524 5.87649 5.88281 5.89590 5.89990 5.91251 5.98847 8.58213 8.80890 8.87404 8.93755 8.97778 13.02067 22.17340 22.49467 22.50225 22.61824 22.62951 22.77355 217.48907 217.72230 217.80159 217.86746 217.90281 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 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 -100.74155 -100.74085 -100.74084 -100.74076 -100.74074 -10.01181 -10.01180 -10.01152 -10.01061 -10.01053 -9.99985 -9.22165 -9.22099 -9.22097 -9.22095 -9.22091 -7.04788 -7.04720 -7.04718 -7.04713 -7.04711 -7.03351 -7.03282 -7.03281 -7.03280 -7.03279 -7.03234 -7.03171 -7.03169 -7.03168 -7.03167 -0.90755 -0.86753 -0.85344 -0.82104 -0.80896 -0.78503 -0.71899 -0.69050 -0.65919 -0.58521 -0.58420 -0.52154 -0.49333 -0.45010 -0.43979 -0.43817 -0.42765 -0.40270 -0.37752 -0.37263 -0.36705 -0.32522 -0.32170 -0.32121 -0.31807 -0.31375 -0.29623 -0.29282 -0.28067 -0.27245 -0.24441 -0.24353 -0.23931 -0.11978 -0.08750 -0.08515 -0.06363 -0.03178 -0.00419 0.02326 0.02579 0.03836 0.04068 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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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.03778 0.95761 0.65574 1.09502 1.06028 0.25858 0.81319 0.84021 0.00357 0.02606 0.02894 0.74384 1.22399 0.97501 1.00915 1.09738 0.91978 1.79901 1.78664 1.80222 0.22706 0.22811 0.22736 0.88278 0.72454 0.91665 0.81172 0.59725 0.94557 0.74384 1.22399 0.97501 1.00915 1.09738 0.91979 1.79900 1.78665 1.80222 0.22706 0.22811 0.22736 0.88265 0.72462 0.91665 0.81161 0.59748 0.94561 0.74384 1.22400 0.97494 1.00932 1.09754 0.91444 1.79858 1.78700 1.80228 0.22707 0.22815 0.22739 0.87755 0.72841 0.91711 0.80420 0.60198 0.94651 0.74384 1.22400 0.97494 1.00932 1.09753 0.91443 1.79857 1.78701 1.80228 0.22707 0.22815 0.22739 0.87745 0.72860 0.91710 0.80394 0.60208 0.94646 0.74384 1.22400 0.97494 1.00931 1.09774 0.91403 1.78099 1.80461 1.80225 0.22870 0.22651 0.22739 0.65114 0.95513 0.91678 0.49438 0.91346 0.94571 1.17444 0.81395 0.73236 0.66974 0.80539 0.91042 0.83980 0.06236 0.07443 0.26531 1.17431 0.81394 0.73989 0.64640 0.89956 0.84387 0.86593 -0.15330 -0.00875 0.22589 1.17431 0.81394 0.73988 0.64650 0.89951 0.84387 0.86593 -0.15347 -0.00872 0.22588 1.17430 0.81393 0.73854 0.61888 0.90102 0.83786 0.87211 -0.07350 -0.04572 0.23584 1.17430 0.81393 0.73856 0.61879 0.90099 0.83791 0.87211 -0.07339 -0.04560 0.23587 1.17430 0.81392 0.73747 0.63776 0.80659 0.93570 0.86796 -0.04110 -0.10310 0.23566 0.5051 -0.0013 -0.0001 0.5051 -112.2698 -117.3867 -117.1657 0.0001 -0.0002 0.0006 3.3376 -1.7793 -1.5583 0.0001 -0.0002 0.0006 -53.1197 -0.0001 0.0028 -30.1316 -0.0074 -0.0018 -31.4248 0.0015 0.0007 0.0032 -3003.9017 -2450.8169 -142.8269 0.0214 0.0039 0.0312 0.0012 0.0104 -0.0114 -949.6223 -585.9041 -451.0494 -0.0006 0.0008 0.0118 0 0 0 0 0 0 0 0 0 0 0 0 376.23366999999996 AuxInfo=1/0/N:12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12IClClClClClC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; 0.000000 3.437255 0.000000 3.437145 5.601348 0.000000 5.872027 6.421260 3.181259 0.000000 5.872079 3.181247 6.421251 5.554404 0.000000 6.773836 5.541043 5.541144 3.205234 3.205064 0.000000 2.133760 2.804244 2.804212 4.117599 4.117610 4.640076 0.000000 3.104387 1.795721 4.115880 4.625980 2.792618 4.107778 1.419842 0.000000 3.104343 4.115873 1.795738 2.792624 4.625955 4.107820 1.419812 2.448660 0.000000 4.443088 4.625643 2.770063 1.795707 4.102784 2.786678 2.463321 2.830275 1.418155 0.000000 4.443116 2.770026 4.625666 4.102831 1.795677 2.786625 2.463338 1.418150 2.830280 2.450041 0.000000 4.979483 4.094505 4.094531 2.784012 2.783971 1.794353 2.845723 2.453984 2.453985 1.415193 1.415202 0.000000 0.4356766 0.2413638 0.1553180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 4186 NPrTT= 18953 LenC2= 3530 LenP2D= 10858. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 2.94D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -2539.49186354875 -2539.49394109240 -0.002077543650 -2539.45694629870 0.036994793697 -2539.56548626557 -0.108539966873 -2539.58265680140 -0.017170535832 -2539.58539336340 -0.002736561999 -2539.58556779964 -0.000174436234 -2539.58557297333 -0.000005173692 -2539.58557395968 -0.000000986348 -2539.58557396831 -0.000000008637 -2539.58557396957 -0.000000001253 -2539.58557396962 -0.000000000055 -2539.58557396965 -0.000000000025 -2539.58557396961 0.000000000035 -2539.58557396966 -0.000000000048 -2539.58557397 15 2.524840493852e+03 -8.338268720201e+03 2.113345716556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264635. IVT= 98591 IEndB= 98591 NGot= 2818572288 MDV= 2733433337 LenX= 2733433337 LenY= 2733406975 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.98719045e-01 -5.14631243e-04 -2.29923931e-05 1 2 3 4 5 6 7 8 9 10 11 12 53 17 17 17 17 17 6 6 6 6 6 6 -0.003666584 -0.000004345 0.000000175 0.012570027 -0.021701569 0.000008791 0.012525118 0.021643256 -0.000006474 -0.013006386 0.021966614 0.000001224 -0.013049942 -0.022064620 -0.000001383 -0.025205311 0.000028027 0.000000258 0.026640715 -0.000038707 0.000004010 0.000149984 0.002911309 -0.000039444 0.000209129 -0.002813156 0.000031484 -0.000398955 -0.003087406 -0.000018391 -0.000409242 0.003281971 0.000019411 0.003641447 -0.000121375 0.000000339 0.026640715 0.010503921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2539.59416107167 -2539.59433421343 -0.000173141764 -2539.59429765103 0.000036562401 -2539.59435060130 -0.000052950263 -2539.59435141329 -0.000000811990 -2539.59435191952 -0.000000506238 -2539.59435192566 -0.000000006134 -2539.59435192714 -0.000000001478 -2539.59435192734 -0.000000000200 -2539.59435192733 0.000000000008 -2539.59435192731 0.000000000016 -2539.59435193 11 2.524095579382e+03 -8.290439004249e+03 2.089926228450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264635. IVT= 98591 IEndB= 98591 NGot= 2818572288 MDV= 2733433337 LenX= 2733433337 LenY= 2733406975 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= 13041 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 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 -100.742200 -100.741948 -100.741947 -100.741537 -100.741535 -10.021401 -10.021382 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2.524095579382D+03 PT282.900S 2017-07-15T02:38:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I Cl Cl Cl Cl Cl C C C C C C 0.223021 0.081937 0.081826 0.089705 0.089848 0.089088 -0.348188 -0.047738 -0.047621 -0.073244 -0.073465 -0.065170 0.00000 -10.02140 -10.02138 -10.02116 -10.02050 -10.02043 -10.00797 -9.22104 -9.22094 -9.22092 -9.22040 -9.22038 -7.04767 -7.04745 -7.04744 -7.04702 -7.04702 -7.03290 -7.03283 -7.03282 -7.03226 -7.03225 -7.03188 -7.03185 -7.03184 -7.03125 -7.03125 -0.89239 -0.85149 -0.83942 -0.80914 -0.79872 -0.77832 -0.72151 -0.69127 -0.66204 -0.58387 -0.58180 -0.51244 -0.48818 -0.44624 -0.43477 -0.42878 -0.42435 -0.39786 -0.37563 -0.36900 -0.36067 -0.32095 -0.32048 -0.31957 -0.31462 -0.31282 -0.29690 -0.29246 -0.28150 -0.27541 -0.24824 -0.24705 -0.24174 -0.12748 -0.09539 -0.09356 -0.07829 -0.05397 -0.03106 -0.00247 0.00583 0.03527 0.03834 0.04016 0.04723 0.15699 0.17765 0.18972 0.20491 0.23977 0.30129 0.30870 0.31687 0.31868 0.32557 0.32894 0.33204 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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 1.03762 0.96069 0.65576 1.09653 1.06093 0.24916 0.81024 0.83540 0.00286 0.02440 0.02712 0.74386 1.22398 0.97518 1.00933 1.09890 0.92139 1.79881 1.78585 1.80235 0.22721 0.22841 0.22748 0.87839 0.71112 0.91680 0.82561 0.61275 0.95337 0.74386 1.22398 0.97518 1.00933 1.09890 0.92139 1.79881 1.78586 1.80235 0.22722 0.22841 0.22748 0.87829 0.71121 0.91680 0.82549 0.61288 0.95337 0.74386 1.22398 0.97513 1.00947 1.09945 0.91612 1.79830 1.78622 1.80244 0.22726 0.22843 0.22751 0.87187 0.71544 0.91766 0.81831 0.61753 0.95435 0.74386 1.22398 0.97513 1.00947 1.09945 0.91612 1.79829 1.78623 1.80244 0.22726 0.22843 0.22751 0.87178 0.71554 0.91765 0.81817 0.61765 0.95434 0.74386 1.22398 0.97514 1.00945 1.09970 0.91572 1.78003 1.80449 1.80243 0.22903 0.22664 0.22750 0.63534 0.95204 0.91760 0.51213 0.92453 0.95372 1.17447 0.81400 0.73228 0.69153 0.81117 0.89514 0.83271 0.04830 0.08413 0.27471 1.17441 0.81397 0.73804 0.67634 0.88126 0.81989 0.85547 -0.15176 -0.00708 0.22914 1.17441 0.81397 0.73804 0.67633 0.88123 0.81993 0.85547 -0.15178 -0.00712 0.22914 1.17440 0.81397 0.73705 0.64998 0.88332 0.81727 0.86015 -0.08394 -0.04551 0.23877 1.17440 0.81397 0.73706 0.64996 0.88329 0.81732 0.86015 -0.08392 -0.04553 0.23877 1.17439 0.81397 0.73563 0.67051 0.78537 0.91916 0.85779 -0.03302 -0.11381 0.23912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I Cl Cl Cl Cl Cl C C C C C C 0.239306 0.059218 0.059212 0.066678 0.066699 0.066679 -0.358439 -0.029687 -0.029629 -0.045460 -0.045461 -0.049117 0.00000 3.11550585e-01 -9.54387421e-05 -4.70919778e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7919 -0.0002 0.0000 0.7919 -111.6027 -117.8896 -117.6982 -0.0005 -0.0001 -0.0001 4.1274 -2.1595 -1.9680 -0.0005 -0.0001 -0.0001 -48.2437 0.0092 -0.0022 -29.9434 -0.0030 -0.0013 -30.7097 0.0033 -0.0006 0.0002 -3063.1661 -2554.3106 -143.6302 0.0092 0.0006 0.0388 -0.0028 0.0029 -0.0017 -979.4057 -599.8790 -470.9653 -0.0008 0.0008 0.0128 0 -2539.5943519 4.469E-9 0.001071 3.0686564,-1.6055069,-1.4631494,-0.0003352,-0.0000557,-0.000046 C01 [X(C6Cl5I1)] 0.3115506 -0.0000954 -0.0000047 @ -0.000485768 -0.000004144 0.000000254 0.000977653 -0.000679482 -0.000000685 0.000970002 0.000677510 0.000000477 -0.000569890 0.000369605 0.000000210 -0.000570567 -0.000382564 -0.000000686 -0.000432573 0.000006802 0.000000352 0.002130105 -0.000016508 -0.000001082 -0.002767098 0.002318218 0.000005554 -0.002773772 -0.002300609 -0.000004046 0.001070810 -0.001086866 0.000002230 0.001075299 0.001102083 -0.000002600 0.001375799 -0.000004046 0.000000022 376.23366999999996 AuxInfo=1/0/N:12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12IClClClClClC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000140088 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6Cl5I)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.23366999999996 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12IClClClClClC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21901.inp" -scrdir="/scratch/" chk=000140088-Freq.chk nprocshared=8 mem=21GB #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 000140088 1 2 3 4 5 6 7 8 9 10 11 12 127 35 35 35 35 35 12 12 12 12 12 12 126.9004000 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 5 3 3 3 3 3 0 0 0 0 0 0 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| 0.002773 0.001071 0.006240 0.002775 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.943561e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.8228656942 161 343 161 64 64 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 376.23366999999996 AuxInfo=1/0/N:12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12IClClClClClC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; 0.000000 3.437255 0.000000 3.437146 5.601348 0.000000 5.872028 6.421260 3.181259 0.000000 5.872078 3.181247 6.421251 5.554404 0.000000 6.773836 5.541043 5.541144 3.205235 3.205064 0.000000 2.133760 2.804244 2.804211 4.117599 4.117609 4.640076 0.000000 3.104387 1.795721 4.115881 4.625981 2.792617 4.107778 1.419843 0.000000 3.104343 4.115873 1.795738 2.792624 4.625954 4.107820 1.419812 2.448660 0.000000 4.443088 4.625643 2.770063 1.795708 4.102784 2.786679 2.463320 2.830275 1.418154 0.000000 4.443116 2.770025 4.625665 4.102831 1.795676 2.786625 2.463337 1.418149 2.830280 2.450041 0.000000 4.979483 4.094504 4.094531 2.784013 2.783970 1.794353 2.845723 2.453984 2.453985 1.415193 1.415202 0.000000 C6Cl5I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 376.23366999999996 AuxInfo=1/0/N:12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12IClClClClClC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; 0.4356766 0.2413638 0.1553180 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= 4186 NPrTT= 18953 LenC2= 3530 LenP2D= 10858. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 2.94D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -2539.51247446328 -2539.51493074333 -0.002456280055 -2539.44676954257 0.068161200767 -2539.58577856712 -0.139009024554 -2539.59264450647 -0.006865939352 -2539.59425907132 -0.001614564851 -2539.59434347144 -0.000084400116 -2539.59435146958 -0.000007998138 -2539.59435190997 -0.000000440390 -2539.59435192310 -0.000000013136 -2539.59435192817 -0.000000005069 -2539.59435192858 -0.000000000403 -2539.59435192857 0.000000000003 -2539.59435192858 -0.000000000006 -2539.59435193 14 2.524095580966e+03 -8.290439045880e+03 2.089926247291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87264887. IVT= 98843 IEndB= 98843 NGot= 2818572288 MDV= 2733433085 LenX= 2733433085 LenY= 2733406723 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572003 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87170240. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.59D-14 2.56D-09 XBig12= 4.25D+02 1.21D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.59D-14 2.56D-09 XBig12= 5.57D+01 2.20D+00. 36 vectors produced by pass 2 Test12= 1.59D-14 2.56D-09 XBig12= 1.30D+00 3.70D-01. 36 vectors produced by pass 3 Test12= 1.59D-14 2.56D-09 XBig12= 4.55D-03 1.26D-02. 36 vectors produced by pass 4 Test12= 1.59D-14 2.56D-09 XBig12= 5.15D-06 4.30D-04. 21 vectors produced by pass 5 Test12= 1.59D-14 2.56D-09 XBig12= 2.90D-09 1.20D-05. 2 vectors produced by pass 6 Test12= 1.59D-14 2.56D-09 XBig12= 1.29D-12 1.56D-07. 1 vectors produced by pass 7 Test12= 1.59D-14 2.56D-09 XBig12= 2.56D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 204 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.235 0.001 166.644 0.000 0.000 42.096 372.655 0.003 325.854 -0.001 0.001 58.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT340.700S 2017-07-15T02:39:48.000+02:00 -100.74220 -100.74195 -100.74195 -100.74154 -100.74153 -10.02140 -10.02138 -10.02116 -10.02050 -10.02043 -10.00797 -9.22104 -9.22094 -9.22092 -9.22040 -9.22038 -7.04767 -7.04745 -7.04744 -7.04702 -7.04702 -7.03290 -7.03283 -7.03282 -7.03226 -7.03225 -7.03188 -7.03185 -7.03184 -7.03125 -7.03125 -0.89239 -0.85149 -0.83942 -0.80914 -0.79872 -0.77832 -0.72151 -0.69127 -0.66204 -0.58387 -0.58180 -0.51244 -0.48818 -0.44624 -0.43477 -0.42878 -0.42435 -0.39786 -0.37563 -0.36900 -0.36067 -0.32095 -0.32048 -0.31957 -0.31462 -0.31282 -0.29690 -0.29246 -0.28150 -0.27541 -0.24824 -0.24705 -0.24174 -0.12748 -0.09539 -0.09356 -0.07829 -0.05397 -0.03106 -0.00247 0.00583 0.03527 0.03834 0.04016 0.04723 0.15699 0.17765 0.18972 0.20491 0.23977 0.30129 0.30870 0.31687 0.31868 0.32557 0.32894 0.33204 0.34216 0.35838 0.37682 0.37759 0.39713 0.41044 0.44907 0.46278 0.47229 0.48027 0.49204 0.50709 0.58187 0.59173 0.60226 0.60730 0.60794 0.65003 0.65111 0.65649 0.67531 0.67940 0.68023 0.69947 0.71372 0.74429 0.76468 0.78953 0.81256 0.86263 0.87838 0.91455 0.94708 0.98947 1.01327 1.05722 1.11445 1.13151 1.18136 1.20255 1.26223 5.80307 5.80683 5.82642 5.82848 5.83794 5.84704 5.86343 5.86738 5.87438 5.87445 5.88309 5.89472 5.89817 5.91437 5.98619 8.56313 8.77464 8.84164 8.91082 8.94334 13.02259 22.16893 22.48425 22.49239 22.59674 22.60857 22.73836 217.46335 217.67857 217.76044 217.83271 217.85988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I Cl Cl Cl Cl Cl C C C C C C 0.239306 0.059219 0.059212 0.066677 0.066699 0.066679 -0.358439 -0.029687 -0.029629 -0.045458 -0.045460 -0.049118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I Cl Cl Cl Cl Cl C C C C C C 0.239306 0.059219 0.059212 0.066677 0.066699 0.066679 -0.358439 -0.029687 -0.029629 -0.045458 -0.045460 -0.049118 0.00000 3.11551496e-01 -5.73962795e-05 -4.74995629e-06 2.00234895e+02 7.19555506e-04 1.66644176e+02 -4.69957228e-04 1.54235057e-04 4.20956370e+01 -6.4844 -4.2409 -0.0013 0.0011 0.0017 7.9114 46.0955 60.3905 80.4872 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 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 46.0940 60.3901 80.4864 133.9385 152.0626 169.5806 207.9528 214.0707 224.3958 233.5765 307.9332 311.3173 323.0586 328.8847 358.6176 575.3345 579.7053 588.9065 591.0743 635.5940 741.1423 795.9787 817.8689 1013.9025 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