Gaussian 09 GINC-KIMIK2034 CBGUSER 000080013 EM64L-G09RevD.01 12-Jun-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 83.4958 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:12ClCCCCHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15487.inp" -scrdir="/scratch/" chk=000080013.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080013 1 2 3 4 5 6 7 8 9 10 11 12 35 12 12 12 12 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 3 3 4 4 5 5 5 3 4 5 6 4 7 8 9 10 11 12 1.7771 1.5005 1.5006 1.4834 1.0839 1.5006 1.083 1.0832 1.083 1.0832 1.0944 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 7 2 2 3 3 9 1 1 1 2 2 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 6 5 6 6 7 8 7 8 8 9 10 9 10 10 2 11 12 11 12 12 119.2452 115.5818 119.2438 118.9014 113.6849 117.8303 118.6249 117.6973 117.6927 114.4318 119.0479 117.6283 117.6612 117.7776 114.2696 110.2537 107.9223 107.0329 112.908 110.2669 108.2483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 7 7 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 7 8 7 8 9 10 9 10 1 11 12 1 11 12 1 11 12 9 10 9 10 143.5547 -1.6263 2.4336 -142.7475 1.8544 -143.3698 148.4671 3.243 179.5334 58.7348 -62.4917 109.6071 -11.1915 -132.418 -38.6527 -159.4513 79.3222 -142.9044 0.2833 0.5215 143.7093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1176 NPrTT= 5585 LenC2= 1149 LenP2D= 4304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.45D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.02144 0.02452 0.03104 0.03203 0.03371 0.03719 0.04553 0.06028 0.10265 0.10556 0.10840 0.14631 0.15799 0.16085 0.16198 0.17290 0.18386 0.22701 0.26956 0.28657 0.33595 0.34347 0.34566 0.35431 0.35564 0.35611 0.35628 0.35749 0.41374 RFO step: Lambda=-1.05615473D-06. 1 2 3 0.00191123 0.00000297 0.00000000 0.00000336 0.00000169 0.00000169 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 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.61717 2.92451 2.89655 2.83565 2.06853 2.89676 2.06597 2.06852 2.06749 2.06569 2.08050 2.07919 2.06398 2.03208 2.09910 2.03610 2.00108 2.05210 2.05856 2.07442 2.05890 1.99398 2.04954 2.05521 2.06126 2.06820 1.99359 1.93742 1.82596 1.81246 1.96981 1.97510 1.93093 2.45415 -0.04649 -0.03730 -2.53794 -0.02435 -2.51499 2.53179 0.04115 2.62211 0.57858 -1.63120 1.40868 -0.63485 -2.84463 -1.15849 3.08117 0.87139 -2.54391 -0.01308 -0.00565 2.52517 -0.00034 0.00015 0.00023 0.00021 0.00010 0.00031 0.00009 0.00007 0.00011 0.00005 0.00009 0.00004 -0.00008 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00007 -0.00004 0.00005 -0.00004 0.00001 0.00002 -0.00006 0.00008 -0.00001 0.00001 0.00007 0.00009 -0.00011 -0.00012 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00003 -0.00005 0.00000 -0.00001 -0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00304 -0.00056 0.00020 0.00028 0.00001 -0.00007 0.00007 0.00001 0.00001 0.00004 0.00009 0.00012 0.00035 0.00024 -0.00002 -0.00003 -0.00033 -0.00054 0.00051 -0.00024 0.00067 -0.00032 -0.00015 0.00030 0.00056 0.00001 -0.00034 0.00035 0.00118 0.00110 -0.00070 -0.00073 -0.00088 0.00015 0.00082 -0.00014 0.00053 -0.00018 0.00026 -0.00096 -0.00052 -0.00159 -0.00286 -0.00043 -0.00178 -0.00306 -0.00063 -0.00111 -0.00238 0.00005 -0.00099 -0.00073 -0.00092 -0.00066 -0.00030 0.00062 0.00049 0.00047 0.00027 0.00077 0.00018 0.00015 0.00025 0.00007 0.00018 0.00005 -0.00016 0.00014 -0.00034 -0.00008 0.00025 0.00069 0.00068 -0.00066 -0.00023 -0.00022 0.00031 0.00008 -0.00098 0.00029 0.00021 0.00017 0.00021 0.00039 -0.00051 -0.00063 0.00052 0.00143 -0.00030 0.00098 -0.00075 0.00130 0.00031 0.00107 0.00007 -0.00244 -0.00249 -0.00224 -0.00236 -0.00241 -0.00215 -0.00203 -0.00208 -0.00183 0.00189 0.00113 -0.00012 -0.00087 -0.00334 0.00006 0.00069 0.00075 0.00027 0.00070 0.00025 0.00017 0.00027 0.00011 0.00028 0.00017 0.00020 0.00038 -0.00036 -0.00011 -0.00008 0.00015 0.00120 -0.00090 0.00044 -0.00055 0.00016 0.00037 -0.00043 0.00030 -0.00014 0.00053 0.00139 0.00149 -0.00121 -0.00136 -0.00037 0.00158 0.00052 0.00084 -0.00022 0.00112 0.00057 0.00011 -0.00045 -0.00402 -0.00535 -0.00267 -0.00414 -0.00546 -0.00278 -0.00314 -0.00446 -0.00178 0.00090 0.00040 -0.00104 -0.00154 3.61383 2.92457 2.89725 2.83640 2.06881 2.89746 2.06623 2.06868 2.06776 2.06580 2.08078 2.07936 2.06417 2.03247 2.09875 2.03598 2.00101 2.05224 2.05976 2.07352 2.05934 1.99343 2.04970 2.05558 2.06084 2.06850 1.99345 1.93794 1.82735 1.81394 1.96860 1.97373 1.93055 2.45573 -0.04598 -0.03646 -2.53816 -0.02323 -2.51443 2.53191 0.04071 2.61808 0.57323 -1.63387 1.40454 -0.64031 -2.84741 -1.16163 3.07671 0.86961 -2.54301 -0.01268 -0.00669 2.52364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000093 0.006249 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.569706e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 3 3 4 4 5 5 5 3 4 5 6 4 7 8 9 10 11 12 1.9141 1.5476 1.5328 1.5006 1.0946 1.5329 1.0933 1.0946 1.0941 1.0931 1.101 1.1003 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 4 4 5 2 2 4 4 7 2 2 3 3 9 1 1 1 2 2 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 6 5 6 6 7 8 7 8 8 9 10 9 10 10 2 11 12 11 12 12 118.2571 116.4299 120.2698 116.6597 114.6537 117.5764 117.9468 118.8557 117.9665 114.2465 117.43 117.7547 118.1016 118.4994 114.2245 111.0057 104.6197 103.8461 112.8619 113.1648 110.6339 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 7 7 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 7 8 7 8 9 10 9 10 1 11 12 1 11 12 1 11 12 9 10 9 140.6125 -2.6639 -2.1371 -145.4135 -1.3954 -144.0986 145.0611 2.358 150.2357 33.1503 -93.4608 80.7112 -36.3742 -162.9853 -66.3766 176.538 49.9268 -145.755 -0.7494 -0.3238 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:12ClCCCCHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; 0.000000 2.680232 0.000000 4.108194 1.500486 0.000000 3.738649 1.500619 1.500583 0.000000 1.777101 1.483382 2.574236 2.574334 0.000000 2.757020 1.083869 2.197892 2.235798 2.160305 0.000000 4.863885 2.223020 1.083048 2.221605 3.470494 2.474547 0.000000 4.499846 2.232063 1.083208 2.221682 2.765718 3.086565 1.821208 0.000000 3.932948 2.236693 2.221132 1.082966 2.773217 3.135604 3.096890 2.506755 0.000000 4.333582 2.221018 2.222673 1.083247 3.468437 2.527396 2.508825 3.100731 1.819510 0.000000 2.356429 2.159157 2.888395 2.669013 1.094396 3.061580 3.931469 2.805105 2.422574 3.661895 0.000000 2.343970 2.126462 2.874450 3.364114 1.094096 2.634548 3.644117 2.833400 3.630235 4.285930 1.773310 0.000000 12.9121828 1.9377570 1.8420016 -9.16351 -6.98891 -6.97535 -6.97518 -0.81792 -0.77625 -0.62398 -0.54508 -0.52534 -0.45597 -0.43415 -0.40445 -0.37147 -0.33654 -0.32624 -0.27278 -0.26488 -0.24473 -0.24185 0.01496 0.08667 0.09103 0.10084 0.11220 0.11596 0.13612 0.17119 0.19889 0.22932 0.24664 0.26115 0.27147 0.28433 0.29052 0.30483 0.31086 0.34842 0.36868 0.40451 0.43574 0.45637 0.46464 0.47634 0.59766 0.66336 0.72184 0.75444 0.84677 0.91879 0.93619 0.95956 1.03706 1.08977 1.11890 1.13705 1.21934 1.23780 1.28191 5.91191 5.91476 5.92670 8.69870 22.39472 22.56145 22.62556 22.64687 217.58332 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 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 -100.68264 -9.94394 -9.91238 -9.90106 -9.89961 -9.16351 -6.98891 -6.97535 -6.97518 -0.81792 -0.77625 -0.62398 -0.54508 -0.52534 -0.45597 -0.43415 -0.40445 -0.37147 -0.33654 -0.32624 -0.27278 -0.26488 -0.24473 -0.24185 0.01496 0.08667 0.09103 0.10084 0.11220 0.11596 0.13612 0.17119 0.19889 0.22932 0.24664 0.26115 0.27147 0.28433 0.29052 0.30483 0.31086 0.34842 0.36868 0.40451 0.43574 0.45637 0.46464 0.47634 0.59766 0.66336 0.72184 0.75444 0.84677 0.91879 0.93619 0.95956 1.03706 1.08977 1.11890 1.13705 1.21934 1.23780 1.28191 5.91191 5.91476 5.92670 8.69870 22.39472 22.56145 22.62556 22.64687 217.58332 0.39718 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00138 0.00000 -0.00001 0.01318 0.02602 0.02023 0.00132 0.00413 -0.00541 0.00072 -0.00329 0.00787 -0.00101 0.00025 -0.00013 -0.00028 -0.00023 0.00029 -0.01081 -0.00043 0.00242 -0.00028 0.00171 0.00252 -0.00363 0.00085 0.00222 -0.00173 0.00233 -0.00234 -0.00013 -0.00037 -0.00318 -0.00229 -0.00306 0.00185 -0.00286 0.00475 -0.00474 -0.00550 -0.00462 -0.00320 -0.01734 0.00138 0.00140 0.00073 0.01663 0.00277 -0.00415 0.01484 -0.00652 0.00790 0.00285 0.00023 -0.00786 -0.00571 0.00028 0.00017 0.00284 0.00338 0.11081 -0.00044 -0.00015 0.00027 0.00001 -1.51553 0.67118 0.00001 0.00001 0.00001 0.00000 -0.32926 -0.00393 -0.00001 -0.00003 0.03954 0.07818 0.06097 0.00399 0.01248 -0.01635 0.00220 -0.00996 0.02392 -0.00302 0.00076 -0.00036 -0.00083 -0.00071 0.00088 -0.03322 -0.00136 0.00728 -0.00096 0.00515 0.00741 -0.01095 0.00259 0.00659 -0.00489 0.00690 -0.00704 -0.00044 -0.00102 -0.00945 -0.00677 -0.00928 0.00546 -0.00846 0.01442 -0.01393 -0.01625 -0.01360 -0.00922 -0.05028 0.00414 0.00398 0.00226 0.04733 0.00795 -0.01220 0.04244 -0.01869 0.02270 0.00828 0.00042 -0.02263 -0.01666 0.00039 0.00065 0.01080 0.01294 0.45594 -0.00150 -0.00047 0.00095 0.00000 1.83798 0.01160 -0.00008 -0.00006 -0.00008 0.00001 0.53696 0.00671 0.00002 0.00006 -0.08764 -0.17425 -0.13762 -0.00914 -0.02846 0.03746 -0.00535 0.02302 -0.05601 0.00672 -0.00168 0.00050 0.00161 0.00178 -0.00205 0.08134 0.00367 -0.01622 0.00340 -0.01162 -0.01499 0.02501 -0.00624 -0.01389 0.00819 -0.01455 0.01581 0.00155 0.00153 0.02013 0.01411 0.02182 -0.01115 0.01785 -0.03383 0.02815 0.03384 0.02789 0.01700 0.09552 -0.00916 -0.00685 -0.00566 -0.08056 -0.01433 0.02494 -0.07427 0.03324 -0.04066 -0.01571 0.00165 0.04112 0.03243 0.00358 -0.00310 -0.04996 -0.06057 -2.62366 0.01152 0.00333 -0.00748 0.00034 -1.37534 -0.00298 0.00019 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-1.29561 -0.07672 -0.20119 0.05555 0.03847 -0.01104 -0.06121 -0.12616 -0.03995 0.09384 -0.00058 -0.00002 -0.00034 -0.00029 -0.00022 -0.00018 -0.00042 0.00005 0.00000 -0.00016 0.03865 0.03716 -0.10558 0.01755 -0.07991 0.08536 -0.05334 -0.20965 0.02768 0.01467 0.01750 0.03216 0.05122 -0.06987 -0.13859 -0.00347 -0.03583 -0.02041 -0.06222 -0.03522 -0.03724 -0.00176 0.11463 -0.00994 -0.04109 0.07024 -0.01476 0.01867 0.06086 0.06957 -0.08021 -0.00261 -0.03849 -0.01205 0.02960 0.01161 0.01675 -0.03239 -0.01964 -0.16342 -0.21372 0.14072 0.13788 0.26274 0.07798 0.24378 0.05426 -0.42667 -1.08845 -0.28403 -0.47823 0.25154 0.04470 -0.57428 -0.02063 0.00541 -0.00723 0.03328 0.02477 0.00911 -0.00010 -0.00254 0.00656 0.00004 0.00441 0.00082 0.00087 0.00075 0.00108 -0.00060 -0.00053 0.00235 -0.03034 -0.00822 -0.01493 0.00018 -0.02930 0.03331 -0.01396 -0.10568 0.06542 0.02395 0.01353 0.00571 0.02523 -0.10557 -0.21281 -0.08470 -0.16709 -0.44851 -0.35255 -0.07969 -0.96048 -0.04932 1.95216 -0.62110 -0.25100 0.29967 -0.44309 0.04187 0.75970 0.61375 -0.79701 -0.20452 -0.18431 0.91210 -1.16101 -0.02284 0.19746 -0.57257 -0.66173 -0.62608 -0.16267 0.83385 0.06039 -1.27230 -0.08869 -1.40066 -0.06682 1.08523 2.02569 0.88362 0.19823 -0.50342 0.14857 0.33171 0.23112 0.02796 0.08497 -0.08235 -0.13919 -0.12110 -0.00291 0.08746 -0.01543 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74381 1.22407 0.97356 1.01222 1.08023 0.91997 1.78895 1.79934 1.80065 0.22832 0.22766 0.22767 0.74935 0.87978 0.89494 0.66350 0.87712 0.92155 1.17418 0.81432 0.73918 0.44708 0.83985 0.91357 0.92759 -0.03201 0.10400 0.16415 1.17416 0.81444 0.73420 0.57201 0.88528 0.87862 0.94852 0.13234 0.12238 0.24500 1.17418 0.81443 0.73701 0.55653 0.90548 0.86363 0.93844 0.16299 0.11048 0.23901 1.17431 0.81412 0.73468 0.77135 0.79132 0.93220 0.93856 0.07103 0.21602 0.20978 0.51854 0.20347 0.51777 0.23371 0.51757 0.25107 0.51778 0.24497 0.51859 0.23161 0.51463 0.22942 0.51438 0.21938 -1.9735 -0.7992 -0.4630 2.1789 -43.2511 -37.6999 -35.7259 -1.1215 -1.1815 0.6201 -4.3588 1.1924 3.1664 -1.1215 -1.1815 0.6201 -51.0539 -4.5320 -1.6914 -14.9806 -2.0782 2.6544 -15.6792 -0.5993 -1.1147 -0.1010 -717.4921 -119.1178 -76.5177 -1.2256 -8.0558 -13.7055 0.5894 -5.2629 -2.6878 -130.7712 -126.1993 -33.3083 2.2583 -0.8995 -2.7199 0 0 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:12ClCCCCHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; 0.000000 2.823963 0.000000 4.219370 1.547585 0.000000 3.597169 1.532790 1.532900 0.000000 1.914126 1.500564 2.616401 2.630575 0.000000 3.121719 1.094620 2.258591 2.247952 2.195496 0.000000 5.086438 2.270845 1.093266 2.272131 3.508024 2.541194 0.000000 4.546544 2.276179 1.094612 2.263119 2.794102 3.154001 1.837469 0.000000 3.536832 2.256431 2.264226 1.094070 2.812149 3.138130 3.164036 2.561578 0.000000 4.213138 2.259398 2.267982 1.093116 3.532202 2.533326 2.582128 3.157020 1.836658 0.000000 2.437167 2.178869 2.766316 2.813195 1.100953 3.117911 3.796029 2.549440 2.630661 3.857282 0.000000 2.425379 2.182018 3.186812 3.557983 1.100261 2.535602 3.894132 3.285233 3.865798 4.409753 1.810085 0.000000 11.2523801 1.9292903 1.7753169 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= 72 72 72 72 72 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 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 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= 1176 NPrTT= 5585 LenC2= 1146 LenP2D= 4252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.17D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -616.220732025060 -616.251086770780 -0.030354745719 -616.329103653106 -0.078016882326 -616.330540150147 -0.001436497040 -616.331296661432 -0.000756511286 -616.331303113651 -0.000006452219 -616.331304531573 -0.000001417922 -616.331386493066 -0.000081961492 -616.331386533549 -0.000000040483 -616.331386536089 -0.000000002540 -616.331386552065 -0.000000015977 -616.331386552344 -0.000000000278 -616.331386552351 -0.000000000007 -616.331386552349 0.000000000001 -616.331386552 14 6.146614294271e+02 -1.885361621861e+03 4.397203912029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.76421915e-01 -3.14416817e-01 -1.82162912e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 6 6 6 6 1 1 1 1 1 1 1 0.039766229 0.019449650 0.010586380 0.008171659 -0.000438430 0.007356379 -0.017745499 -0.017247372 -0.002024048 -0.008746259 0.024304496 0.000604378 -0.017624220 -0.024782462 -0.013637969 0.001473513 0.003481939 0.006662226 -0.004280271 -0.003475526 0.004832479 -0.001641401 -0.005730387 -0.005480996 0.003289014 0.003048390 -0.006527393 -0.003696081 0.006202448 0.002150779 -0.002058852 0.001292370 -0.004587017 0.003092168 -0.006105116 0.000064801 0.039766229 0.011736560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.342670589462 -616.342702961106 -0.000032371644 -616.342701197506 0.000001763600 -616.342704291091 -0.000003093585 -616.342704317266 -0.000000026175 -616.342704323984 -0.000000006718 -616.342704324145 -0.000000000161 -616.342704324165 -0.000000000021 -616.342704324168 -0.000000000003 -616.342704324 9 6.141941024087e+02 -1.874054255094e+03 4.344279286953e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 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 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 -100.673602 -9.956232 -9.924084 -9.914073 -9.908766 -9.152220 -6.977784 -6.964511 -6.964355 -0.799729 -0.743950 -0.628861 -0.547794 -0.522147 -0.456297 -0.427842 -0.390649 -0.359993 -0.338491 -0.330036 -0.269860 -0.262733 -0.241656 -0.240665 -0.026435 0.078951 0.089162 0.093299 0.099587 0.114074 0.123564 0.164433 0.200104 0.217125 0.234618 0.256906 0.265188 0.277841 0.289340 0.298272 0.307091 0.344084 0.354238 0.396193 0.412229 0.436979 0.449258 0.477296 0.593465 0.665908 0.724125 0.756375 0.835297 0.902669 0.932081 0.973550 1.007132 1.060023 1.104273 1.144091 1.181972 1.213303 1.281378 5.915011 5.923535 5.936271 8.653152 22.394043 22.546166 22.601379 22.621205 217.524990 137.017176 15.958529 15.958278 15.958268 15.957976 21.398357 20.480058 20.497305 20.497503 1.505536 2.475949 2.078040 1.334797 1.320554 0.989080 1.120107 1.100193 1.753439 1.234741 1.070373 1.352619 1.498399 2.298286 2.241487 2.427730 1.238235 1.035326 0.967780 1.176151 1.145799 1.290888 1.264619 0.824704 1.049525 1.161908 1.451482 1.682609 0.906706 1.155058 1.542776 1.390514 1.317128 1.205560 2.497842 2.890881 2.679445 1.862865 1.755286 2.758422 2.796360 3.191589 3.150432 3.001222 3.035151 3.047297 3.371375 2.909013 2.542441 2.592213 2.560550 2.642870 2.806986 2.682985 16.522869 16.535032 16.553663 34.752719 57.426324 57.399888 57.378088 57.375277 561.685572 6.141941024087D+02 PT189.100S 2017-06-12T02:55:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C H H H H H H H -0.012700 -0.091923 -0.506951 -0.502173 -0.653365 0.277986 0.248526 0.231360 0.237251 0.249800 0.255949 0.266241 0.00000 -9.15222 -6.97778 -6.96451 -6.96436 -0.79973 -0.74395 -0.62886 -0.54779 -0.52215 -0.45630 -0.42784 -0.39065 -0.35999 -0.33849 -0.33004 -0.26986 -0.26273 -0.24166 -0.24067 -0.02643 0.07895 0.08916 0.09330 0.09959 0.11407 0.12356 0.16443 0.20010 0.21712 0.23462 0.25691 0.26519 0.27784 0.28934 0.29827 0.30709 0.34408 0.35424 0.39619 0.41223 0.43698 0.44926 0.47730 0.59347 0.66591 0.72412 0.75637 0.83530 0.90267 0.93208 0.97355 1.00713 1.06002 1.10427 1.14409 1.18197 1.21330 1.28138 5.91501 5.92353 5.93627 8.65315 22.39404 22.54617 22.60138 22.62121 217.52499 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 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 -100.67360 -9.95623 -9.92408 -9.91407 -9.90877 -9.15222 -6.97778 -6.96451 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-0.25120 0.24290 -0.72686 -0.46750 1.24545 0.23236 0.82841 -0.82670 -0.16399 -1.41023 -0.63978 1.47770 2.52179 0.23651 -0.07112 -0.07479 0.07481 0.07752 -0.07366 0.05243 -0.10780 0.02911 0.01696 -0.00001 -0.00030 -0.00015 -0.00014 -0.00015 -0.00029 0.00006 -0.00007 -0.00010 0.03600 0.04642 -0.09997 0.00793 -0.11970 -0.03739 -0.10947 0.16015 0.12189 0.08841 -0.02190 0.06114 0.02672 -0.05252 0.07643 -0.00597 0.01778 0.06405 0.00806 0.02464 -0.07828 -0.03404 -0.04585 0.12678 0.00435 0.06654 -0.00883 0.02770 -0.11371 -0.00073 -0.00227 -0.01332 -0.06857 0.06285 -0.02612 0.02918 -0.08008 0.00182 -0.06375 -0.10614 -0.20372 0.01445 -0.05684 0.22787 0.10251 0.21312 -0.23462 0.47020 0.44894 -0.02294 -1.25158 0.08621 -0.13704 -0.30393 0.01399 -0.00050 -0.00627 0.02266 0.01810 0.00776 0.00016 -0.00462 0.00446 -0.00003 0.00355 -0.00073 -0.00009 -0.00017 -0.00095 -0.00027 0.00073 0.00195 -0.00452 -0.00696 -0.02231 0.01003 -0.04943 -0.01366 -0.03489 0.08267 0.10176 0.07662 -0.01511 0.07286 0.03879 -0.12108 0.12760 -0.06360 0.18329 0.38922 -0.53875 -0.27108 -1.12259 -0.23090 -0.58122 1.59361 0.30396 0.77914 0.60939 0.22154 -1.13629 -0.03253 -0.22726 0.04378 -1.02456 -0.43463 -0.08347 0.99957 -0.66373 0.24157 -0.82339 0.27401 0.28300 0.81638 0.07571 -1.38704 -0.17662 -1.21244 0.73973 -0.27662 -1.24857 0.20615 2.24235 -0.08019 0.56276 -0.45830 -0.19804 0.04261 0.03912 0.05926 -0.05372 -0.10710 0.01632 0.10772 0.01381 -0.00002 -0.00034 -0.00029 -0.00007 -0.00019 -0.00047 0.00009 0.00001 0.00012 0.03160 0.04984 -0.10588 0.01638 -0.07442 0.11790 -0.04873 -0.21444 0.02141 -0.00240 -0.02415 -0.02280 0.09283 0.09524 -0.03485 -0.00424 0.02306 0.02019 -0.02286 -0.08084 -0.00105 0.04054 0.11562 0.01608 0.02003 0.08444 -0.03574 -0.00725 0.04073 -0.05369 0.07299 -0.09224 0.03620 -0.03964 0.00703 0.03360 -0.04196 -0.07385 0.00019 -0.16582 -0.18779 -0.14106 -0.00560 0.28134 0.09846 0.15689 0.00092 0.18437 -1.13187 0.08593 -0.00513 0.42767 0.12876 -0.77939 -0.01465 0.00116 -0.00923 0.03751 0.02144 0.01116 0.00397 -0.00130 0.00728 0.00004 0.00375 0.00101 0.00034 0.00122 0.00127 -0.00057 -0.00037 -0.00199 -0.01680 -0.00849 -0.01681 -0.00471 -0.02833 0.04566 -0.01623 -0.12051 0.04822 0.01108 -0.04273 -0.03132 0.09536 0.16445 -0.06774 -0.09234 0.19541 0.36264 -0.52732 -0.54683 -0.57431 0.34745 1.86890 0.15625 0.07151 0.22735 -0.72772 0.03606 0.61488 -0.45535 0.29608 -0.87386 0.43103 0.43331 0.91749 -0.48672 -0.56268 -1.12843 1.21823 -0.83459 -0.08021 -0.81336 0.04182 -1.23994 -0.15847 -1.07058 0.00274 0.10115 2.17134 -0.12974 -0.69053 -1.23053 -0.68861 1.17469 0.19158 0.00038 0.07905 -0.09541 -0.13189 -0.10131 -0.01539 0.06856 -0.01817 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74383 1.22404 0.97386 1.01270 1.07889 0.92990 1.79080 1.79400 1.80260 0.22884 0.22859 0.22804 0.76457 0.80567 0.91371 0.76379 0.81019 0.99395 1.17426 0.81436 0.73699 0.47911 0.82228 0.89994 0.92075 -0.03565 0.11315 0.15450 1.17426 0.81446 0.73503 0.58991 0.85773 0.87260 0.93794 0.14301 0.12796 0.24300 1.17425 0.81445 0.73607 0.58435 0.89059 0.84583 0.93790 0.16290 0.08891 0.22467 1.17450 0.81410 0.73828 0.77808 0.78969 0.83387 0.95253 0.11328 0.17987 0.23706 0.51516 0.22527 0.51312 0.23916 0.51249 0.25975 0.51189 0.25358 0.51332 0.24272 0.51108 0.23833 0.51077 0.21862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C H H H H H H H -0.087964 -0.079676 -0.495901 -0.459915 -0.611260 0.259568 0.247723 0.227760 0.234523 0.243953 0.250581 0.270608 0.00000 -9.15019861e-01 -5.45165360e-01 2.40973213e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3257 -1.3857 0.0612 2.7079 -43.4729 -37.5686 -36.0297 -2.2670 -0.1945 0.7950 -4.4492 1.4551 2.9941 -2.2670 -0.1945 0.7950 -50.9924 -15.1509 12.9920 -13.4851 -8.9995 9.2708 -15.7583 -5.6965 3.8838 -0.5660 -713.3543 -151.6331 -79.3773 -30.9194 26.3970 -43.2389 5.3359 31.0079 5.0792 -131.8950 -128.4092 -38.3909 3.4549 10.6104 -13.2302 0 -616.3427043 6.398E-9 1.757E-4 -3.3078726,1.0818519,2.2260207,-1.6854911,-0.1445736,0.5910706 C01 [X(C4H7Cl1)] -0.9150199 -0.5451654 0.0240973 @ -0.000279909 -0.000179999 -0.000008846 0.000011156 -0.000140945 0.000180940 0.000036618 -0.000323476 -0.000143443 -0.000053258 0.000444639 0.000100639 0.000669006 0.000264885 -0.000115330 0.000024265 0.000006798 0.000097029 -0.000086649 -0.000025439 0.000032625 -0.000095206 -0.000048697 -0.000056350 -0.000000778 0.000008613 -0.000106487 -0.000032049 0.000044329 0.000010317 -0.000123010 -0.000007063 -0.000061612 -0.000070186 -0.000043645 0.000070517 83.4958 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:12ClCCCCHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000080013 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H7Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 83.4958 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:12ClCCCCHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13682.inp" -scrdir="/scratch/" chk=000080013-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080013 1 2 3 4 5 6 7 8 9 10 11 12 35 12 12 12 12 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000708 0.000176 0.003269 0.001276 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.124903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 209.0895288636 72 160 72 24 24 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 83.4958 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:12ClCCCCHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; 0.000000 2.823962 0.000000 4.219369 1.547584 0.000000 3.597169 1.532791 1.532901 0.000000 1.914126 1.500563 2.616400 2.630575 0.000000 3.121718 1.094620 2.258591 2.247952 2.195496 0.000000 5.086438 2.270845 1.093266 2.272130 3.508024 2.541194 0.000000 4.546544 2.276179 1.094611 2.263119 2.794102 3.154000 1.837468 0.000000 3.536831 2.256431 2.264226 1.094069 2.812148 3.138130 3.164035 2.561577 0.000000 4.213137 2.259398 2.267983 1.093116 3.532202 2.533326 2.582128 3.157020 1.836658 0.000000 2.437166 2.178870 2.766316 2.813195 1.100954 3.117912 3.796030 2.549440 2.630661 3.857283 0.000000 2.425379 2.182019 3.186812 3.557984 1.100261 2.535602 3.894132 3.285234 3.865799 4.409754 1.810086 0.000000 C4H7Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:12ClCCCCHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;; 11.2523759 1.9292909 1.7753173 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= 1176 NPrTT= 5585 LenC2= 1146 LenP2D= 4252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.17D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -616.245166085578 -616.267437793700 -0.022271708122 -616.338619202317 -0.071181408617 -616.340854362871 -0.002235160555 -616.342665542822 -0.001811179951 -616.342688819058 -0.000023276236 -616.342693214459 -0.000004395401 -616.342710776530 -0.000017562071 -616.342710823199 -0.000000046669 -616.342710817134 0.000000006065 -616.342710855501 -0.000000038366 -616.342710855585 -0.000000000085 -616.342710855612 -0.000000000027 -616.342710855609 0.000000000003 -616.342710856 14 6.141941073494e+02 -1.874054348093e+03 4.344280010245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 939524096 MDV= 936034481 LenX= 936034481 LenY= 936028856 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= 2628 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= 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= 939523900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4353395. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.95D-15 2.56D-09 XBig12= 7.76D+01 4.74D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.95D-15 2.56D-09 XBig12= 7.15D+00 6.82D-01. 36 vectors produced by pass 2 Test12= 2.95D-15 2.56D-09 XBig12= 9.80D-02 5.32D-02. 36 vectors produced by pass 3 Test12= 2.95D-15 2.56D-09 XBig12= 3.27D-05 1.57D-03. 15 vectors produced by pass 4 Test12= 2.95D-15 2.56D-09 XBig12= 8.56D-10 3.75D-06. 3 vectors produced by pass 5 Test12= 2.95D-15 2.56D-09 XBig12= 5.11D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 162 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.014 5.116 46.102 1.516 0.391 38.722 104.096 15.494 73.965 4.545 0.640 60.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT115.500S 2017-06-12T02:56:18.000+02:00 -100.67360 -9.95624 -9.92408 -9.91407 -9.90877 -9.15221 -6.97778 -6.96450 -6.96435 -0.79973 -0.74395 -0.62886 -0.54779 -0.52215 -0.45630 -0.42784 -0.39065 -0.35999 -0.33849 -0.33003 -0.26986 -0.26273 -0.24165 -0.24066 -0.02643 0.07895 0.08916 0.09329 0.09960 0.11407 0.12356 0.16443 0.20010 0.21712 0.23462 0.25691 0.26519 0.27784 0.28936 0.29825 0.30708 0.34405 0.35426 0.39619 0.41222 0.43698 0.44924 0.47734 0.59347 0.66590 0.72411 0.75640 0.83530 0.90267 0.93208 0.97356 1.00713 1.06002 1.10427 1.14409 1.18198 1.21329 1.28139 5.91508 5.92352 5.93625 8.65315 22.39404 22.54617 22.60138 22.62121 217.52500 1-A. 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