Gaussian 09 GINC-KIMIK2023 CBGUSER 000036702 EM64L-G09RevD.01 4-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 193.352961 0 1 AuxInfo=1/0/N:7,8,3,1,2,6,5,4/E:(4,5)/CRV:2.3,6.1,7.1,8.4/rA:10ClClClP4O1O1CC3HH/rB:;;s1s2;s4;;s4;s3s6s7;s7;s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13235.inp" -scrdir="/scratch/" chk=000036702.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 000036702 1 2 3 4 5 6 7 8 9 10 35 35 35 31 16 16 12 12 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 1 0 0 0 0 1 1 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 1 2 3 4 4 6 7 7 7 4 4 8 5 7 8 8 9 10 1.9929 1.9928 1.7392 1.4883 1.8057 1.2272 1.5079 1.0951 1.0952 estimate D2E/DX2|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 1 1 1 2 2 5 4 4 4 8 8 9 3 3 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 2 5 7 5 7 7 8 9 10 9 10 10 6 7 7 105.2143 113.1324 105.1968 113.1414 105.2141 114.0936 113.7818 108.1527 108.8308 108.557 108.6818 108.7342 125.8732 111.9533 122.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 5 5 5 4 4 9 9 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 10 8 9 10 8 9 10 3 6 3 6 3 6 175.4311 -63.8734 54.0914 64.5954 -174.709 -56.7443 -59.9988 60.6968 178.6615 -179.4655 0.5119 60.0659 -119.9567 -58.0429 121.9345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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 10 10 10 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= 2346 NPrTT= 10610 LenC2= 2044 LenP2D= 6307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.33D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00681 0.04256 0.04791 0.05863 0.07522 0.09467 0.10321 0.12629 0.13843 0.21479 0.22364 0.24005 0.25156 0.25270 0.25527 0.26352 0.32273 0.33232 0.34561 0.34972 0.35694 0.57514 0.92783 RFO step: Lambda=-3.12211002D-08. 1 2 0.00108054 0.00000060 0.00000044 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 4.27892 4.24442 3.57935 2.98633 3.57276 2.30597 2.86149 2.08822 2.08412 1.79042 2.01492 1.72357 2.03257 1.79691 2.05934 1.99616 1.86708 1.87311 1.91661 1.92498 1.88164 2.12466 1.89041 2.26812 3.05567 -1.10122 0.91428 1.22018 -2.93671 -0.92121 -1.04514 1.08115 3.09666 3.11560 -0.02905 1.01668 -2.12798 -1.05460 2.08393 -0.00003 0.00001 -0.00003 0.00009 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00016 -0.00006 -0.00009 0.00018 0.00004 -0.00001 -0.00023 -0.00009 0.00000 0.00017 -0.00010 0.00001 -0.00007 -0.00018 0.00019 0.00003 0.00006 -0.00030 0.00011 -0.00001 0.00010 0.00006 0.00004 -0.00009 0.00120 0.00140 0.00140 0.00106 0.00127 0.00127 0.00118 0.00139 0.00139 0.00002 -0.00007 -0.00016 -0.00025 -0.00036 -0.00044 -0.00009 0.00001 -0.00008 0.00002 0.00008 0.00002 0.00009 0.00003 0.00002 0.00002 -0.00003 0.00009 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00011 -0.00005 -0.00001 -0.00003 -0.00003 0.00006 0.00034 0.00045 0.00042 0.00030 0.00041 0.00038 0.00035 0.00046 0.00043 -0.00080 -0.00091 -0.00083 -0.00095 -0.00086 -0.00098 -0.00025 -0.00005 -0.00017 0.00019 0.00012 0.00000 -0.00014 -0.00006 0.00002 0.00018 -0.00013 0.00009 -0.00009 -0.00018 0.00015 0.00001 0.00003 -0.00031 0.00022 -0.00005 0.00009 0.00003 0.00001 -0.00004 0.00154 0.00185 0.00183 0.00136 0.00167 0.00165 0.00153 0.00185 0.00182 -0.00078 -0.00098 -0.00100 -0.00120 -0.00122 -0.00142 4.27867 4.24437 3.57918 2.98652 3.57287 2.30597 2.86135 2.08816 2.08414 1.79060 2.01479 1.72366 2.03248 1.79673 2.05949 1.99618 1.86711 1.87280 1.91683 1.92492 1.88173 2.12468 1.89041 2.26808 3.05720 -1.09937 0.91611 1.22154 -2.93504 -0.91956 -1.04361 1.08300 3.09848 3.11482 -0.03004 1.01568 -2.12918 -1.05582 2.08251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000020 0.002939 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.870296e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 6 7 7 7 4 4 8 5 7 8 8 9 10 2.2643 2.2461 1.8941 1.5803 1.8906 1.2203 1.5142 1.105 1.1029 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 1 2 2 5 4 4 4 8 8 9 3 3 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 2 5 7 5 7 7 8 9 10 9 10 10 6 7 7 102.5835 115.4463 98.7533 116.4578 102.9556 117.9917 114.3718 106.9756 107.3216 109.8136 110.293 107.8101 121.7338 108.3123 129.9537 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 1 1 1 2 2 2 5 5 5 4 4 9 9 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 10 8 9 10 8 9 10 3 6 3 6 3 175.0767 -63.0955 52.3844 69.9111 -168.2611 -52.7812 -59.8823 61.9455 177.4254 178.5109 -1.6647 58.2514 -121.9242 -60.4242 -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 0 193.352961 AuxInfo=1/0/N:7,8,3,1,2,6,5,4/E:(4,5)/CRV:2.3,6.1,7.1,8.4/rA:10ClClClP4O1O1CC3HH/rB:;;s1s2;s4;;s4;s3s6s7;s7;s7;/rC:;;;;;;;;;; 0.000000 3.166572 0.000000 5.690087 5.007014 0.000000 1.992891 1.992773 4.358192 0.000000 2.918421 2.918463 4.948754 1.488318 0.000000 4.867683 3.252878 2.651870 2.954011 3.124299 0.000000 3.019712 3.019963 2.694406 1.805673 2.769423 2.398060 0.000000 4.417547 3.456788 1.739235 2.780355 3.317175 1.227195 1.507948 0.000000 3.184954 3.986638 2.879583 2.385749 3.021872 3.087628 1.095095 2.127020 0.000000 3.102521 3.127271 2.863878 2.395090 3.659390 3.099452 1.095175 2.128682 1.780179 0.000000 1.7292859 0.5916032 0.5284956 -18.77002 -10.08534 -9.98335 -9.23802 -9.23489 -9.22878 -7.06262 -7.05930 -7.05338 -7.05124 -7.04900 -7.04679 -7.04655 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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 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 -100.75708 -100.75175 -100.74565 -76.52616 -18.83235 -18.77002 -10.08534 -9.98335 -9.23802 -9.23489 -9.22878 -7.06262 -7.05930 -7.05338 -7.05124 -7.04900 -7.04679 -7.04655 -7.04061 -7.04033 -6.51054 -4.72712 -4.72650 -4.72282 -1.04682 -0.97985 -0.86394 -0.85088 -0.82062 -0.76097 -0.59730 -0.53629 -0.50266 -0.49499 -0.46592 -0.45157 -0.42920 -0.40854 -0.38547 -0.34673 -0.33813 -0.33185 -0.32776 -0.32000 -0.31739 -0.28717 -0.27988 -0.27716 -0.12030 -0.09655 -0.04584 -0.01362 0.02193 0.03439 0.06701 0.11362 0.13617 0.17987 0.22831 0.23948 0.28089 0.29653 0.32081 0.35142 0.41063 0.44459 0.45768 0.46849 0.55131 0.55385 0.56767 0.58277 0.60256 0.61510 0.63066 0.66229 0.68265 0.68544 0.70047 0.71375 0.72871 0.76249 0.78525 0.79977 0.82412 0.84007 0.87763 0.98637 1.05509 1.17271 1.45729 1.60383 4.52170 4.57050 4.67637 5.79476 5.81191 5.82491 5.83131 5.84349 5.84771 5.85516 5.86449 5.91205 6.21924 8.59910 8.60571 8.72802 22.32436 22.53927 41.44214 41.48522 166.55240 217.46798 217.47374 217.62777 -0.00001 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.11682 -0.00002 0.00000 -0.00161 0.00000 0.00000 0.00000 0.00009 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00035 0.00641 0.02016 -0.00540 -0.02377 -0.00707 -0.01191 -0.00651 0.00701 -0.00059 0.00394 -0.00782 0.00042 -0.00147 -0.00120 0.00049 0.00052 0.00024 -0.00007 -0.00026 0.00020 0.00000 -0.00038 -0.00113 -0.00056 -0.00700 -0.00447 0.00463 -0.00043 -0.00105 0.00285 -0.00250 0.00077 0.00117 0.00164 -0.00057 0.00405 -0.00316 0.00424 -0.00870 -0.00584 -0.00075 -0.00144 0.00778 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0.00091 0.00088 -0.00036 0.00112 0.00040 -0.00073 0.00314 -0.00145 0.00050 0.04936 -0.01349 0.00631 0.01070 0.00430 0.01469 -0.05359 0.06259 -0.01381 0.01885 0.04320 0.00180 0.08288 0.00982 -0.01284 -0.07300 -0.05408 0.01957 -0.01070 -0.00316 0.04025 -0.01492 -0.02376 0.00556 0.05704 0.03255 0.27103 0.24576 -0.13926 -0.02609 -0.13160 0.38055 -0.03519 2.19924 -0.02725 -0.25486 0.23103 -1.17271 -0.27387 -0.11948 -0.46462 -0.63458 1.80425 -0.08474 -0.07563 0.11743 0.07511 0.26473 -0.32202 0.09876 0.17821 0.07886 0.32228 -0.02622 0.70139 1.21605 -0.36216 -0.81088 -0.68796 0.31834 0.11740 0.02897 0.83925 -0.85014 0.08784 -0.81101 -1.21072 1.41839 -0.16371 -0.19993 0.05562 0.02053 0.01594 -0.01982 0.04563 0.10535 -0.04373 0.00130 -0.14855 -0.04052 0.05010 0.01000 0.01734 -0.25964 0.15261 -0.09960 0.21653 0.05890 0.01002 0.00045 0.00277 -0.05464 -0.00004 0.00001 0.00000 0.00008 0.00043 0.00023 0.00052 -0.00005 -0.00124 0.00038 -0.00011 -0.00013 -0.00007 0.00021 0.00206 -0.00007 0.00006 0.00040 -0.00077 -0.00020 0.00107 -0.00133 -0.00084 -0.00015 -0.00825 -0.00508 -0.00703 0.00057 -0.00336 0.00063 0.00222 -0.02453 -0.00162 0.04298 -0.01506 -0.02403 0.01065 0.12950 -0.06487 -0.03895 0.04646 0.01440 0.01994 -0.00027 -0.01153 -0.00743 0.00384 0.04152 0.33913 -0.07017 -0.06548 0.01817 -0.09649 -0.09155 -0.08673 -0.06376 -0.62164 -0.30631 0.18858 -0.27733 -1.84009 -0.78714 0.11857 -0.39177 0.43186 0.18710 -0.35633 0.08514 -0.14899 0.07452 -0.07341 -0.06272 0.04224 -0.12501 0.03325 0.58798 -0.37319 0.56271 -0.07097 -0.23421 -0.48486 -0.05240 -0.51479 -0.70115 0.15700 0.72034 -0.49475 0.27472 0.64087 0.10065 0.01661 -0.32999 0.13022 0.01049 0.05851 0.01784 -0.04528 -0.20503 -0.02385 -0.05363 -0.01805 -0.00204 0.04154 -0.00079 -0.06011 0.01513 -0.01609 0.08939 -0.02045 0.00989 -0.02509 -0.03608 -0.01470 0.00360 -0.00287 0.01831 -0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00008 -0.00038 -0.00027 -0.00021 0.00022 -0.00015 -0.00013 0.00001 -0.00007 -0.00013 0.00003 0.00001 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-0.00167 -0.00011 0.00359 -0.00050 -0.00133 -0.00211 -0.01684 -0.01047 -0.01118 -0.00249 -0.00761 -0.00282 -0.01812 -0.07278 -0.04606 0.04276 -0.02715 -0.00870 0.01962 -0.06530 0.04928 -0.08305 0.09099 0.09241 0.02611 -0.04561 -0.06409 0.02054 0.01406 0.03538 -0.25532 0.00486 -0.24563 0.28960 0.01446 -0.12352 -1.64855 -0.85952 -1.42721 0.48844 -1.08539 -0.06783 -0.58066 -1.06283 -0.25949 -0.45322 -0.03044 0.10459 -0.27705 0.49538 0.04442 0.00419 0.47096 -0.18382 -0.27556 -0.21404 -0.19578 -0.21776 -0.37262 0.10254 -0.12218 0.23105 -0.33875 -0.17099 -0.23640 -0.48983 -1.21157 0.31006 0.11622 1.18371 2.65563 1.02373 0.09008 0.12087 0.07654 0.06440 0.20774 -0.04349 -0.08500 -0.13283 -0.02932 -0.16417 0.00952 -0.02233 0.10235 -0.07795 -0.21603 -0.04983 0.11662 0.04434 -0.12018 -0.12504 0.01032 -0.01763 -0.04623 -0.01475 0.02038 0.00900 -0.00001 0.00001 0.00001 -0.00004 0.00006 0.00004 -0.00038 -0.00028 -0.00025 0.00018 0.00012 -0.00013 0.00003 -0.00004 0.00014 0.00001 0.00003 0.00008 0.00002 -0.00004 -0.00054 0.00003 -0.00010 -0.00010 0.00632 0.00810 0.02745 0.02344 0.00283 0.10361 -0.00020 -0.08743 -0.04997 -0.21383 -0.01884 0.00302 0.07450 0.07111 -0.12548 -0.01026 -0.01039 0.00479 0.00269 -0.01072 -0.00430 0.05028 0.04011 -0.02952 0.08535 -0.03144 -0.00175 -0.01353 0.12263 0.01671 -0.04706 -0.02453 0.07754 0.05016 0.06572 -0.10871 0.06452 0.06145 0.01698 -0.07001 -0.08809 0.06847 -0.01906 0.07254 -0.06230 0.10588 0.02272 -0.03622 0.14716 0.03982 -0.12013 -0.02271 -0.00188 -0.02330 -0.06268 -0.11025 -0.06801 0.07618 0.20632 -0.25300 0.16862 -0.25516 -0.09693 -0.48101 0.97856 -0.92253 -0.07445 -0.14968 -0.00504 0.00638 0.00932 0.03210 0.00715 -0.01169 -0.01969 0.00532 -0.00954 0.01471 -0.00554 -0.00068 0.03899 -0.01396 -0.00723 0.02538 0.02114 0.00728 -0.00255 -0.00546 0.00862 -0.00230 -0.00176 0.00451 -0.00001 -0.00003 -0.00001 0.00014 -0.00001 -0.00026 0.00152 0.00387 -0.00027 -0.00095 -0.00017 0.00001 0.00025 -0.00025 -0.00115 -0.00056 -0.00076 -0.00069 0.00082 0.00055 0.00223 0.00111 0.00162 -0.00222 -0.01788 0.00883 0.00247 -0.00698 0.00084 -0.01643 -0.00182 -0.02948 -0.03268 -0.11074 -0.03891 -0.00221 0.06049 0.05042 -0.04525 0.08055 -0.06114 0.01155 -0.03051 -0.02450 -0.02025 0.08955 0.09269 -0.12520 0.24993 -0.03807 -0.01026 -0.05722 0.75685 0.25010 -1.25386 -0.46029 1.74968 0.46379 0.81368 -0.88552 1.09531 0.47767 -0.12699 0.46740 -0.72580 0.03882 -0.25094 0.22880 -0.13445 0.34479 0.08599 -0.16153 -0.28125 0.18755 0.16527 0.20628 0.12608 -0.44450 -0.24787 0.25178 -0.07650 0.00997 0.38890 0.39926 -1.41808 -0.15771 0.60667 1.39680 -2.36330 0.93233 0.17652 0.19618 -0.18585 0.15305 0.03197 -0.11831 0.06774 0.11842 -0.01775 0.03990 0.07175 0.01748 -0.02204 -0.01005 -0.14760 0.05471 0.05980 0.00650 -0.12353 -0.13127 -0.00885 0.02517 -0.02714 0.00775 0.01304 0.00168 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 0.74387 1.22397 0.97456 1.01153 1.08699 0.93250 1.79339 1.79387 1.80156 0.22739 0.22730 0.22692 0.81141 0.81786 0.91346 0.78383 0.77107 0.93725 0.74387 1.22397 0.97451 1.01166 1.08717 0.93145 1.80171 1.79479 1.79231 0.22690 0.22746 0.22719 0.91527 0.82795 0.80023 0.94002 0.79228 0.74993 0.74386 1.22397 0.97489 1.01003 1.09940 0.90157 1.78978 1.79843 1.79973 0.22766 0.22686 0.22743 0.76512 0.87661 0.88568 0.63477 0.82818 0.91413 0.74228 1.22726 0.95351 1.02629 1.03802 0.44479 1.83268 1.83185 1.83365 0.16290 0.16268 0.16292 0.62528 0.61537 0.61551 0.39056 0.35033 0.28496 1.13260 0.85909 0.96227 1.00326 1.19642 1.14052 1.03353 0.45425 0.40058 0.31811 1.13260 0.85903 0.98976 0.85064 1.30724 1.08046 0.96838 0.39072 0.17671 0.32396 1.17411 0.81417 0.71395 0.74241 0.85482 0.93207 0.97547 0.03797 0.18666 0.26783 1.17462 0.81396 0.80147 0.42506 0.86991 0.88037 0.72742 0.06490 0.06427 0.17037 0.49689 0.16831 0.49818 0.18836 -1.2544 3.9231 -2.1741 4.6574 -78.8798 -76.0578 -76.9247 -1.5230 -2.5523 2.5537 -1.5924 1.2296 0.3628 -1.5230 -2.5523 2.5537 -49.1804 -21.4673 27.6053 -16.0103 -5.8165 7.5436 -24.4603 -3.0638 10.2935 1.8069 -1754.7670 -495.9238 -321.2465 -0.0102 29.8644 8.8247 -21.5702 22.5737 -20.7026 -381.8250 -352.6835 -132.1695 -4.5791 9.7966 9.9412 0 0 0 0 0 0 0 0 0 0 193.352961 AuxInfo=1/0/N:7,8,3,6,5,4;1;2/CRV:2.3,4.1,5.1,6.2;;/rA:10Cl0Cl0ClP2O1O1CC3HH/rB:;;;s4;;s4;s3s6s7;s7;s7;/rC:;;;;;;;;;; 0.000000 3.519633 0.000000 5.846076 5.350972 0.000000 2.264306 2.246051 4.554123 0.000000 3.270984 3.271834 5.291251 1.580297 0.000000 5.256906 3.647108 2.740087 3.177192 3.483356 0.000000 3.162987 3.243956 2.771799 1.890621 2.979318 2.480949 0.000000 4.608854 3.705969 1.894110 2.868814 3.539399 1.220265 1.514235 0.000000 3.244582 4.221289 2.918356 2.452653 3.226259 3.182153 1.105040 2.156011 0.000000 3.132481 3.244072 2.945618 2.456091 3.841452 3.174788 1.102869 2.160465 1.784083 0.000000 1.3628060 0.5343900 0.4721664 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= 114 114 114 114 114 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 2346 NPrTT= 10610 LenC2= 2004 LenP2D= 6151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1948.18812087897 -1947.05264139731 1.135479481662 -1947.96290848476 -0.910267087456 -1948.62317421621 -0.660265731446 -1948.61219634635 0.010977869860 -1948.63022352459 -0.018027178243 -1948.63313485243 -0.002911327838 -1948.63355398112 -0.000419128696 -1948.63356042470 -0.000006443577 -1948.63356109261 -0.000000667913 -1948.63365926209 -0.000098169471 -1948.63365938512 -0.000000123031 -1948.63365922110 0.000000164019 -1948.63365941777 -0.000000196671 -1948.63365942739 -0.000000009620 -1948.63365942748 -0.000000000087 -1948.63365942750 -0.000000000021 -1948.63365942750 -0.000000000002 -1948.63365942751 -0.000000000012 -1948.63365943 19 1.944113838131e+03 -6.087828337628e+03 1.463019279409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028643. IVT= 60330 IEndB= 60330 NGot= 939524096 MDV= 916435476 LenX= 916435476 LenY= 916421579 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.93526360e-01 1.54346653e+00 -8.55374180e-01 1 2 3 4 5 6 7 8 9 10 17 17 17 15 8 8 6 6 1 1 0.060459323 0.065958866 -0.016664764 0.005475177 -0.052129175 -0.072310999 -0.041227788 0.019886919 -0.004970497 -0.051011756 0.015426580 0.000477373 0.011276993 -0.047951272 0.096917957 -0.012587869 -0.011489998 0.000787331 -0.015070817 0.018524579 -0.010244979 0.043190082 -0.021563821 0.006735179 0.000578667 0.006629560 0.002995257 -0.001082012 0.006707761 -0.003721858 0.096917957 0.034878458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1948.69072979190 -1948.69074797520 -0.000018183307 -1948.69074778392 0.000000191281 -1948.69074797605 -0.000000192126 -1948.69074817819 -0.000000202147 -1948.69074818859 -0.000000010399 -1948.69074818910 -0.000000000503 -1948.69074818929 -0.000000000197 -1948.69074818931 -0.000000000017 -1948.69074819 9 1.942764766624e+03 -5.985010750435e+03 1.412579213627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028643. IVT= 60330 IEndB= 60330 NGot= 939524096 MDV= 916435476 LenX= 916435476 LenY= 916421579 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= 6786 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 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 -100.742183 -100.742075 -100.740119 -76.541915 -18.858748 -18.821519 -10.103902 -10.013139 -9.220714 -9.220084 -9.218149 -7.045823 -7.045504 -7.043612 -7.034116 -7.032537 -7.032445 -7.032251 -7.030681 -7.030449 -6.514349 -4.731219 -4.731013 -4.728658 -1.065579 -0.960708 -0.821195 -0.802935 -0.776055 -0.758482 -0.608543 -0.543874 -0.499020 -0.494310 -0.460455 -0.428427 -0.427188 -0.414486 -0.399982 -0.326439 -0.322537 -0.318374 -0.316310 -0.309931 -0.309388 -0.301018 -0.299346 -0.297885 -0.181222 -0.135892 -0.115773 -0.074893 -0.035675 0.000515 0.050895 0.102973 0.117454 0.158959 0.218607 0.227359 0.273436 0.289267 0.305825 0.353988 0.393727 0.426113 0.444479 0.464523 0.547618 0.561273 0.578749 0.582277 0.607152 0.612681 0.630139 0.664019 0.667935 0.683400 0.698778 0.710019 0.715364 0.739762 0.747891 0.777858 0.803858 0.811772 0.821267 0.957327 1.025954 1.145419 1.374971 1.538920 4.536642 4.574700 4.646224 5.802588 5.836295 5.842252 5.844101 5.852643 5.859040 5.859918 5.874495 5.889942 6.154371 8.527414 8.543999 8.675512 22.305829 22.508695 41.380806 41.416038 166.514209 217.383211 217.407442 217.556141 137.016923 137.017125 137.017133 106.132226 29.115966 29.118558 15.957416 15.953372 21.398516 21.398966 21.398963 20.479928 20.480710 20.480302 20.496471 20.498056 20.498348 20.498684 20.498082 20.498463 15.604734 14.673050 14.668387 14.674105 2.726669 2.768161 2.311892 2.871359 3.179313 2.322972 2.496434 2.029684 1.142247 1.880033 2.240511 2.060187 2.037863 2.045690 2.225918 2.242909 2.257383 2.316497 2.388882 2.398597 2.411781 2.572684 2.395232 2.485001 3.190806 2.232006 2.813257 2.923600 2.316917 2.123318 1.391059 1.497037 1.555831 1.414638 1.366230 1.659009 1.857212 1.908170 1.884744 2.839460 2.550377 2.660725 3.172286 3.200529 3.260132 3.086108 2.697777 3.029331 2.892121 3.109107 2.840643 3.122175 3.228577 2.954755 3.143730 3.057088 2.905442 2.862501 2.933823 3.208153 3.022238 3.210844 3.024639 3.369161 2.658632 3.077859 4.912280 5.061799 11.460224 11.468273 11.523442 16.568768 16.517520 16.533784 16.515873 16.570467 16.520114 16.520646 16.572690 16.557050 25.316843 34.707868 34.722828 34.785813 57.407889 57.388372 105.853957 105.846629 431.389547 561.603761 561.630048 561.794527 1.942764766624D+03 PT365.500S Thu May 4 21:52:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl P O O C C H H 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41.38081 41.41604 166.51421 217.38321 217.40744 217.55614 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 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 -100.74218 -100.74207 -100.74012 -76.54192 -18.85875 -18.82152 -10.10390 -10.01314 -9.22071 -9.22008 -9.21815 -7.04582 -7.04550 -7.04361 -7.03412 -7.03254 -7.03244 -7.03225 -7.03068 -7.03045 -6.51435 -4.73122 -4.73101 -4.72866 -1.06558 -0.96071 -0.82119 -0.80293 -0.77606 -0.75848 -0.60854 -0.54387 -0.49902 -0.49431 -0.46046 -0.42843 -0.42719 -0.41449 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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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 0.74389 1.22395 0.97485 1.01220 1.09155 0.93237 1.79496 1.78979 1.80110 0.22859 0.22918 0.22810 0.81448 0.74568 0.89468 0.87894 0.77812 0.98212 0.74390 1.22394 0.97491 1.01218 1.09334 0.93200 1.80165 1.79554 1.78854 0.22792 0.22854 0.22918 0.90311 0.82266 0.73016 0.98558 0.87208 0.76656 0.74388 1.22395 0.97505 1.01081 1.09554 0.91856 1.78971 1.79680 1.79987 0.22860 0.22771 0.22803 0.75312 0.84730 0.88060 0.71435 0.84236 0.94766 0.74239 1.22709 0.95659 1.02546 1.02949 0.57596 1.82984 1.82819 1.82958 0.16531 0.16573 0.16518 0.56143 0.53362 0.54901 0.37377 0.38455 0.26908 1.13282 0.85893 0.98128 1.00967 1.18531 1.12113 0.96993 0.47004 0.42074 0.33163 1.13263 0.85899 0.99546 0.84466 1.28494 1.07969 0.98326 0.38016 0.16752 0.32469 1.17425 0.81416 0.71765 0.78061 0.80417 0.91435 0.98209 0.03990 0.19159 0.26840 1.17479 0.81391 0.79924 0.46601 0.84090 0.86085 0.69658 0.06876 0.06546 0.16218 0.49076 0.16621 0.49094 0.17027 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl P O O C C H H -0.144555 -0.131780 -0.023916 0.787750 -0.481459 -0.052002 -0.687173 0.051323 0.343029 0.338785 0.00000 -4.56356825e-01 1.18677439e+00 -4.44807197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1599 3.0165 -1.1306 3.4239 -84.3035 -77.1914 -77.3568 -1.4398 -1.6562 2.1397 -4.6863 2.4258 2.2604 -1.4398 -1.6562 2.1397 -48.3730 -28.7025 32.2897 -18.5081 -12.2533 10.5498 -26.1668 -5.5911 11.7692 1.4235 -1952.9653 -608.3538 -385.2228 6.4702 40.3787 14.4733 -27.1895 31.8015 -23.0511 -431.6258 -393.3558 -161.8381 -6.5319 12.3505 11.9507 0 -1948.6907482 8.519E-9 3.66E-5 -3.4841149,1.8035359,1.6805789,-1.0704287,-1.2313611,1.5907943 C01 [X(C2H2Cl3O2P1)] -0.4563568 1.1867744 -0.4448072 @ -0.000010363 -0.000029901 -0.000001433 -0.000003867 -0.000020538 0.000009962 0.000031139 -0.000014855 0.000005526 0.000028870 0.000083761 -0.000095264 0.000011324 -0.000028653 0.000082606 0.000001743 0.000014475 0.000005694 -0.000080382 0.000012329 0.000042338 -0.000004545 0.000022804 0.000008713 0.000015561 -0.000001827 -0.000031367 0.000010519 -0.000037594 -0.000026776 193.352961 AuxInfo=1/0/N:7,8,3,6,5,4;1;2/CRV:2.3,4.1,5.1,6.2;;/rA:10Cl0Cl0ClP2O1O1CC3HH/rB:;;;s4;;s4;s3s6s7;s7;s7;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000036702 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H2Cl3O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.352961 0 1 AuxInfo=1/0/N:7,8,3,6,5,4;1;2/CRV:2.3,4.1,5.1,6.2;;/rA:10Cl0Cl0ClP2O1O1CC3HH/rB:;;;s4;;s4;s3s6s7;s7;s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13735.inp" -scrdir="/scratch/" chk=000036702-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 000036702 1 2 3 4 5 6 7 8 9 10 35 35 35 31 16 16 12 12 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 1 0 0 0 0 1 1 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| 0.000127 0.000051 0.025245 0.006736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.154320e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.9760071329 116 248 116 48 48 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 193.352961 AuxInfo=1/0/N:7,8,3,6,5,4;1;2/CRV:2.3,4.1,5.1,6.2;;/rA:10Cl0Cl0ClP2O1O1CC3HH/rB:;;;s4;;s4;s3s6s7;s7;s7;/rC:;;;;;;;;;; 0.000000 3.519634 0.000000 5.846076 5.350971 0.000000 2.264306 2.246051 4.554123 0.000000 3.270985 3.271834 5.291251 1.580298 0.000000 5.256906 3.647108 2.740087 3.177192 3.483356 0.000000 3.162987 3.243956 2.771799 1.890621 2.979319 2.480949 0.000000 4.608854 3.705970 1.894109 2.868814 3.539399 1.220265 1.514235 0.000000 3.244582 4.221290 2.918356 2.452653 3.226259 3.182153 1.105041 2.156011 0.000000 3.132480 3.244072 2.945618 2.456090 3.841453 3.174789 1.102869 2.160465 1.784083 0.000000 C2H2Cl3O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 193.352961 AuxInfo=1/0/N:7,8,3,6,5,4;1;2/CRV:2.3,4.1,5.1,6.2;;/rA:10Cl0Cl0ClP2O1O1CC3HH/rB:;;;s4;;s4;s3s6s7;s7;s7;/rC:;;;;;;;;;; 1.3628058 0.5343900 0.4721664 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= 2346 NPrTT= 10610 LenC2= 2004 LenP2D= 6151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1948.27273918029 -1947.09089874187 1.181840438421 -1947.93841425796 -0.847515516088 -1948.64949021117 -0.711075953218 -1948.34471133264 0.304778878529 -1948.63423599655 -0.289524663907 -1948.62303663487 0.011199361677 -1948.69010515810 -0.067068523225 -1948.69059168151 -0.000486523407 -1948.69060730871 -0.000015627204 -1948.69061119717 -0.000003888461 -1948.69075967358 -0.000148476407 -1948.69075968209 -0.000000008512 -1948.69075952474 0.000000157348 -1948.69075978684 -0.000000262102 -1948.69075986749 -0.000000080642 -1948.69075986961 -0.000000002120 -1948.69075987016 -0.000000000558 -1948.69075987018 -0.000000000013 -1948.69075987019 -0.000000000019 -1948.69075987 20 1.942764731531e+03 -5.985010586603e+03 1.412579088069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24028827. IVT= 60514 IEndB= 60514 NGot= 939524096 MDV= 916435292 LenX= 916435292 LenY= 916421395 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= 6786 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23971052. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 9.89D-15 3.03D-09 XBig12= 2.48D+02 8.55D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 9.89D-15 3.03D-09 XBig12= 1.51D+02 2.90D+00. 30 vectors produced by pass 2 Test12= 9.89D-15 3.03D-09 XBig12= 1.14D+00 3.07D-01. 30 vectors produced by pass 3 Test12= 9.89D-15 3.03D-09 XBig12= 2.86D-03 8.14D-03. 30 vectors produced by pass 4 Test12= 9.89D-15 3.03D-09 XBig12= 2.62D-06 2.23D-04. 9 vectors produced by pass 5 Test12= 9.89D-15 3.03D-09 XBig12= 6.02D-10 3.06D-06. 3 vectors produced by pass 6 Test12= 9.89D-15 3.03D-09 XBig12= 7.50D-14 4.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 162 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.122 -0.416 86.905 0.523 2.653 66.873 180.368 -1.518 213.930 8.457 18.766 194.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT174.500S Thu May 4 21:53:37 2017 -100.74219 -100.74208 -100.74012 -76.54192 -18.85875 -18.82152 -10.10391 -10.01314 -9.22072 -9.22009 -9.21815 -7.04582 -7.04551 -7.04361 -7.03412 -7.03254 -7.03245 -7.03225 -7.03068 -7.03045 -6.51435 -4.73122 -4.73101 -4.72866 -1.06558 -0.96071 -0.82120 -0.80294 -0.77606 -0.75848 -0.60854 -0.54387 -0.49902 -0.49431 -0.46046 -0.42843 -0.42719 -0.41449 -0.39998 -0.32644 -0.32254 -0.31838 -0.31631 -0.30993 -0.30939 -0.30102 -0.29935 -0.29789 -0.18122 -0.13590 -0.11578 -0.07489 -0.03568 0.00051 0.05089 0.10297 0.11745 0.15895 0.21858 0.22734 0.27342 0.28926 0.30582 0.35399 0.39372 0.42610 0.44449 0.46452 0.54762 0.56127 0.57875 0.58226 0.60716 0.61266 0.63012 0.66401 0.66797 0.68341 0.69878 0.71000 0.71537 0.73975 0.74787 0.77785 0.80387 0.81177 0.82125 0.95733 1.02595 1.14542 1.37498 1.53891 4.53665 4.57466 4.64624 5.80261 5.83628 5.84227 5.84410 5.85264 5.85903 5.85991 5.87450 5.88996 6.15437 8.52742 8.54400 8.67552 22.30582 22.50869 41.38080 41.41603 166.51421 217.38321 217.40744 217.55614 1-A. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -1948.6907599 4.471E-9 5.093E-5 0.0434316 0.0536485 C01 [X(C2H2Cl3O2P1)] -0.4564211 1.1867595 -0.4448408 -0.5772416 -0.2233992 0.0442916 -0.3623356 -0.6024614 0.0485209 0.0870297 0.0941186 -0.2405785 -0.2815127 0.0170227 0.0070956 0.0906763 -0.4178045 -0.2470169 0.0769581 -0.337692 -0.6138071 -0.9649007 0.3623822 -0.0613662 0.3610385 -0.3987242 0.0694365 -0.1032873 0.070753 -0.1087556 1.5079785 0.2159276 -0.0908557 0.2321609 1.5909837 0.2214848 -0.1711487 0.2373846 1.5270215 -0.5615242 0.0070887 0.0249233 0.0127205 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