Gaussian 09 GINC-KIMIK2024 CBGUSER 000174126 EM64L-G09RevD.01 23-Sep-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 261.9662609999999 0 1 AuxInfo=1/0/N:10,14,15,9,12,13,11,1,2,7,8,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:13.1,15.4/rA:30ClClP4OO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s4s10;s7;s7;s1s12;s2s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22816.inp" -scrdir="/scratch/" chk=000174126.chk nprocshared=4 mem=7500MB #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 000174126 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 35 35 31 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 3 4 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 14 15 4 5 7 8 11 8 30 12 13 9 10 16 17 11 18 19 20 21 14 22 23 15 24 25 26 27 28 29 1.7798 1.7799 1.6329 1.5099 1.6616 1.6659 1.4251 1.4546 0.9722 1.4614 1.4614 1.467 1.5336 1.0962 1.0965 1.5272 1.0967 1.0957 1.0942 1.0949 1.5209 1.0969 1.0945 1.5208 1.0975 1.0949 1.091 1.0909 1.0947 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 5 5 7 3 8 3 3 12 3 3 6 8 8 8 10 10 16 9 9 9 11 11 18 4 4 4 10 10 20 7 7 7 14 14 22 7 7 7 15 15 24 1 1 1 12 12 26 2 2 2 13 13 28 3 3 3 3 3 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 7 8 7 8 8 11 30 12 13 13 6 9 9 10 16 17 16 17 17 11 18 19 18 19 19 10 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 110.0178 105.7738 104.3097 113.9833 115.1496 106.773 118.4655 99.4019 116.6144 116.614 109.7999 110.3359 116.9309 104.6879 112.0515 108.6105 110.3296 109.184 110.1839 106.2954 111.9667 109.3479 109.4197 109.2282 109.4526 107.3121 110.7433 107.8119 109.2451 109.9884 111.1711 107.7738 109.9958 109.2182 112.6043 109.0148 112.2623 103.4807 110.0027 108.2025 113.388 107.1635 112.9534 104.7021 110.2812 106.1495 104.3077 112.8055 113.7782 108.9143 110.2867 107.6658 104.0412 111.6912 113.8189 108.9061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 7 8 4 4 5 5 8 8 4 4 5 5 7 7 3 3 3 30 30 3 3 3 13 13 13 3 3 3 12 12 12 3 3 3 6 6 6 8 8 8 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 12 13 12 13 12 13 6 9 6 9 6 9 10 20 21 3 9 14 22 23 14 22 23 15 24 25 15 24 25 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 4 20 21 4 20 21 4 20 21 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 169.9007 -66.5643 45.8641 170.6911 -56.8657 -68.3123 64.131 59.9965 -167.5603 77.3501 -42.0943 -43.3155 -162.7599 -170.941 69.6146 -56.3993 -176.7713 66.3709 112.8378 -120.5434 76.5515 -43.0538 -157.4191 -58.9242 -178.5295 67.1052 165.6069 48.8447 -66.8321 -58.9172 -175.6794 68.6438 50.4494 -70.2481 173.6161 -71.9706 167.3319 51.196 -56.4501 64.7479 -177.9809 63.9145 -174.8874 -57.6163 -179.6989 -58.5009 58.7703 58.6758 177.7422 -62.9689 -62.5914 56.4751 175.7639 -179.8124 -60.746 58.5429 -179.3301 -60.8368 63.88 -59.601 58.8922 -176.3909 54.4471 172.9404 -62.3428 -179.3284 -59.6439 64.1889 -61.9185 57.766 -178.4012 52.8698 172.5543 -63.6129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 8778 NPrTT= 41973 LenC2= 7836 LenP2D= 24643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.83D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00314 0.00490 0.00617 0.00706 0.00750 0.00935 0.01179 0.01874 0.02306 0.03475 0.03534 0.04395 0.04654 0.04782 0.04944 0.05442 0.05483 0.05539 0.05567 0.05652 0.05848 0.05886 0.05939 0.06220 0.07822 0.08296 0.08719 0.09028 0.09454 0.09593 0.09870 0.11826 0.12053 0.12494 0.12675 0.12851 0.13016 0.13844 0.15650 0.15958 0.15995 0.16025 0.16250 0.16775 0.18172 0.19842 0.19906 0.21630 0.22112 0.22364 0.23033 0.24660 0.24893 0.26447 0.27787 0.28951 0.29346 0.30359 0.30924 0.31712 0.34002 0.34057 0.34085 0.34108 0.34148 0.34238 0.34264 0.34320 0.34340 0.34373 0.34511 0.34713 0.34724 0.34779 0.35827 0.37237 0.38055 0.39523 0.40929 0.41465 0.43735 0.52766 0.71601 RFO step: Lambda=-5.75232114D-07. 1 2 3 0.00233842 0.00000594 0.00000000 0.00000635 0.00000297 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.57340 3.56911 3.29706 3.00801 3.31444 3.45044 2.83873 2.84065 1.88420 2.81472 2.80318 2.83611 2.92467 2.09156 2.08244 2.90840 2.08737 2.09185 2.08209 2.09579 2.91232 2.08639 2.08771 2.90514 2.08370 2.09138 2.07737 2.07892 2.07813 2.07881 2.00281 1.79765 1.91007 2.05959 1.91119 1.76397 2.07203 1.80288 2.02705 2.12405 2.05209 1.88044 1.96864 1.82452 1.97370 1.84826 1.85320 1.94389 1.94814 1.89075 1.96698 1.89645 1.91361 1.92352 1.88169 1.87967 1.98589 1.80172 1.88622 1.94762 1.93368 1.90273 1.95867 1.90216 1.89391 1.91502 1.91924 1.87269 1.91369 1.91538 1.93174 1.91632 1.91055 1.87584 1.89091 1.86047 1.84261 1.95576 1.97229 1.93414 1.90465 1.85167 1.84361 1.95873 1.96931 1.92826 2.54291 -1.47877 0.38666 -3.13230 -0.42014 -0.90612 1.80604 1.17600 -2.39502 1.52406 -0.48054 -0.68530 -2.68989 -2.87097 1.40762 -0.67047 -2.78426 1.48491 1.19382 -2.99128 1.33644 -0.78835 -2.82233 -1.39403 2.76437 0.73039 2.10876 0.00254 -2.06498 -1.46812 2.70885 0.64133 0.87607 -1.25731 3.01816 -1.16198 2.98783 0.98010 -1.19854 0.93852 2.98866 0.88044 3.01750 -1.21555 2.99628 -1.14984 0.90029 1.05533 3.08551 -1.07401 -1.06645 0.96373 3.08739 -3.11358 -1.08340 1.04027 3.08180 -1.15370 1.04644 -1.08396 0.96373 -3.11932 0.97191 3.01960 -1.06344 3.10316 -1.13273 1.05947 -1.07437 0.97292 -3.11806 0.98094 3.02824 -1.06275 -0.00008 -0.00005 -0.00009 0.00026 -0.00026 0.00005 -0.00002 0.00006 0.00007 0.00003 -0.00001 -0.00008 0.00001 0.00001 0.00001 0.00006 -0.00001 0.00002 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00005 0.00006 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00006 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00005 0.00006 0.00002 0.00003 0.00005 0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00006 -0.00006 -0.00007 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00018 -0.00017 -0.00023 -0.00005 -0.00076 0.00039 -0.00003 0.00017 0.00013 0.00001 -0.00016 0.00009 0.00004 -0.00001 0.00004 0.00009 0.00005 0.00003 -0.00001 0.00011 0.00014 0.00007 0.00004 0.00007 0.00001 0.00010 0.00000 0.00007 0.00002 0.00005 0.00019 0.00067 -0.00003 -0.00016 -0.00069 0.00005 -0.00009 0.00009 0.00007 0.00062 -0.00042 -0.00020 -0.00002 -0.00005 0.00016 -0.00020 -0.00016 0.00007 0.00007 0.00003 -0.00012 0.00004 0.00009 0.00012 -0.00005 -0.00007 -0.00021 -0.00016 0.00074 0.00007 -0.00014 -0.00028 0.00000 0.00016 -0.00018 0.00024 -0.00014 -0.00009 0.00005 0.00035 -0.00027 0.00003 -0.00014 -0.00002 -0.00007 0.00023 0.00028 0.00001 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0.00061 -0.00041 -0.00015 -0.00018 0.00026 0.00045 -0.00017 -0.00009 -0.00018 0.00021 -0.00004 0.00000 -0.00007 -0.00005 -0.00007 -0.00005 0.00014 -0.00015 -0.00009 0.00006 0.00009 -0.00027 0.00010 0.00005 0.00025 -0.00014 0.00004 -0.00021 -0.00013 0.00026 -0.00032 0.00018 0.00024 0.00022 -0.00040 0.00027 0.00004 -0.00007 -0.00007 0.00000 0.00004 0.00004 -0.00015 -0.00006 0.00016 0.00014 0.00019 -0.00015 -0.00016 0.00001 -0.00002 0.00045 0.00056 0.00140 0.00091 0.00236 0.00100 0.00244 0.00050 0.00194 -0.00053 -0.00016 0.00002 0.00038 0.00007 0.00044 -0.00177 -0.00198 -0.00209 -0.00594 -0.00622 -0.00060 0.00003 -0.00033 -0.00194 -0.00131 -0.00167 0.00094 0.00100 0.00117 0.00226 0.00232 0.00249 -0.00066 -0.00068 -0.00058 -0.00030 -0.00032 -0.00023 0.00030 0.00026 0.00036 0.00035 0.00031 0.00041 0.00018 0.00013 0.00023 0.00098 0.00109 0.00121 0.00089 0.00100 0.00113 0.00080 0.00091 0.00104 -0.00015 -0.00019 -0.00015 -0.00068 -0.00072 -0.00068 -0.00046 -0.00051 -0.00047 0.00090 0.00113 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-0.00332 -0.00032 -0.00055 -0.00040 0.00178 0.00155 0.00169 -0.00116 -0.00122 -0.00100 -0.00052 -0.00059 -0.00037 0.00045 0.00051 0.00059 0.00041 0.00046 0.00055 0.00037 0.00042 0.00051 0.00165 0.00147 0.00118 0.00151 0.00133 0.00104 0.00147 0.00129 0.00100 -0.00057 -0.00037 -0.00082 -0.00073 -0.00053 -0.00097 -0.00057 -0.00037 -0.00082 0.00063 0.00098 0.00049 0.00079 0.00114 0.00065 0.00059 0.00094 0.00045 3.57303 3.56888 3.29676 3.00824 3.31326 3.45105 2.83864 2.84100 1.88447 2.81475 2.80300 2.83616 2.92475 2.09160 2.08249 2.90852 2.08735 2.09191 2.08209 2.09594 2.91232 2.08638 2.08774 2.90533 2.08374 2.09143 2.07740 2.07897 2.07816 2.07885 2.00291 1.79859 1.91016 2.05939 1.90976 1.76462 2.07154 1.80283 2.02695 2.12494 2.05212 1.88007 1.96853 1.82429 1.97408 1.84802 1.85305 1.94389 1.94816 1.89071 1.96680 1.89663 1.91355 1.92356 1.88170 1.87968 1.98540 1.80166 1.88701 1.94793 1.93340 1.90249 1.95847 1.90218 1.89399 1.91494 1.91928 1.87284 1.91395 1.91533 1.93174 1.91639 1.91033 1.87575 1.89084 1.86074 1.84292 1.95562 1.97211 1.93400 1.90468 1.85196 1.84377 1.95866 1.96917 1.92802 2.54331 -1.47781 0.38880 -3.13110 -0.41684 -0.90412 1.81014 1.17659 -2.39233 1.52345 -0.48058 -0.68509 -2.68913 -2.87021 1.40894 -0.67338 -2.78725 1.48189 1.18426 -3.00127 1.33536 -0.78922 -2.82343 -1.39733 2.76128 0.72707 2.10844 0.00199 -2.06538 -1.46633 2.71040 0.64303 0.87492 -1.25853 3.01715 -1.16250 2.98724 0.97974 -1.19809 0.93903 2.98925 0.88084 3.01797 -1.21500 2.99664 -1.14942 0.90080 1.05699 3.08698 -1.07283 -1.06494 0.96505 3.08844 -3.11210 -1.08211 1.04127 3.08122 -1.15407 1.04562 -1.08469 0.96320 -3.12029 0.97134 3.01923 -1.06425 3.10379 -1.13175 1.05996 -1.07359 0.97406 -3.11742 0.98153 3.02918 -1.06230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000040 0.008130 0.002338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052835e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 3 4 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 14 15 4 5 7 8 11 8 30 12 13 9 10 16 17 11 18 19 20 21 14 22 23 15 24 25 26 27 28 29 1.891 1.8887 1.7447 1.5918 1.7539 1.8259 1.5022 1.5032 0.9971 1.4895 1.4834 1.5008 1.5477 1.1068 1.102 1.5391 1.1046 1.107 1.1018 1.109 1.5411 1.1041 1.1048 1.5373 1.1026 1.1067 1.0993 1.1001 1.0997 1.1001 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 5 5 7 3 8 3 3 12 3 3 6 8 8 8 10 10 16 9 9 9 11 11 18 4 4 4 10 10 20 7 7 7 14 14 22 7 7 7 15 15 24 1 1 1 12 12 26 2 2 2 13 13 28 3 3 3 3 3 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 7 8 7 8 8 11 30 12 13 13 6 9 9 10 16 17 16 17 17 11 18 19 18 19 19 10 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 114.7527 102.9975 109.4391 118.0057 109.5029 101.0678 118.7186 103.2977 116.1415 121.6992 117.576 107.7411 112.7948 104.5371 113.0846 105.8974 106.1805 111.3768 111.6202 108.3318 112.6995 108.6587 109.6418 110.2097 107.813 107.6971 113.783 103.2311 108.0723 111.5903 110.7918 109.0184 112.2238 108.9856 108.5131 109.7225 109.9643 107.2971 109.6461 109.743 110.6805 109.7968 109.4663 107.4778 108.3414 106.5973 105.5735 112.057 113.0037 110.8181 109.1282 106.0927 105.6309 112.227 112.8332 110.481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 5 7 8 4 4 5 5 8 8 4 4 5 5 7 7 3 3 3 30 30 3 3 3 13 13 13 3 3 3 12 12 12 3 3 3 6 6 6 8 8 8 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 12 13 12 13 12 13 6 9 6 9 6 9 10 20 21 3 9 14 22 23 14 22 23 15 24 25 15 24 25 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 4 20 21 4 20 21 4 20 21 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 145.6979 -84.7274 22.154 -179.4674 -24.0721 -51.9167 103.4786 67.3801 -137.2246 87.3219 -27.5328 -39.2646 -154.1193 -164.4947 80.6506 -38.4151 -159.5261 85.0791 68.4008 -171.3878 76.5722 -45.1693 -161.7075 -79.872 158.3865 41.8483 120.8231 0.1458 -118.3145 -84.1168 155.2058 36.7456 50.1954 -72.0384 172.9277 -66.5765 171.1898 56.1558 -68.6713 53.7735 171.2375 50.4454 172.8902 -69.6458 171.6741 -65.8812 51.5829 60.4662 176.7866 -61.5361 -61.103 55.2174 176.8947 -178.3948 -62.0744 59.6029 176.5739 -66.1021 59.9569 -62.1065 55.2175 -178.7236 55.6865 173.0105 -60.9306 177.7981 -64.9005 60.7034 -61.5571 55.7443 -178.6518 56.2038 173.5053 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.9662609999999 AuxInfo=1/0/N:10,14,15,9,12,13,11,1,2,7,8,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:13.1,15.4/rA:30ClClP4OO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s4s10;s7;s7;s1s12;s2s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871171 0.000000 4.850217 5.357235 0.000000 6.364759 5.453399 1.632905 0.000000 4.728633 5.851968 1.509948 2.575720 0.000000 6.183429 7.876772 2.564258 3.170062 2.988190 0.000000 4.026751 4.026924 1.661554 2.627210 2.660876 3.962852 0.000000 5.239116 6.645755 1.665880 2.605037 2.681995 1.454642 2.670856 0.000000 6.218387 6.922771 2.672222 2.935476 3.978190 2.313019 3.269056 1.466957 0.000000 7.360615 6.981273 3.059768 2.429963 4.343840 2.928787 3.824898 2.488578 1.533564 0.000000 7.117938 5.764128 2.629722 1.425070 3.883965 3.636969 3.189274 2.962801 2.536973 1.527175 0.000000 2.712465 4.481101 2.659311 3.980796 3.295883 4.453064 1.461376 3.160689 3.872252 4.836061 4.503206 0.000000 4.480933 2.712567 2.659323 3.090335 3.259169 5.192174 1.461397 4.017990 4.543798 4.765659 3.717719 2.391265 0.000000 1.779823 4.688703 3.269828 4.692561 3.195959 5.070345 2.443107 4.050780 5.082233 5.992696 5.543116 1.520892 2.835044 0.000000 4.688551 1.779912 3.973952 4.348267 4.713401 6.378038 2.443159 5.054852 5.311860 5.599488 4.607707 2.835069 1.520811 3.423973 0.000000 5.866399 6.355603 2.975537 3.342702 4.400259 3.269343 2.968759 2.092844 1.096199 2.158308 2.804412 3.423769 4.209652 4.820449 4.688172 0.000000 6.759980 7.959097 3.615328 3.932954 4.767833 2.477437 4.258295 2.114665 1.096459 2.171264 3.485127 4.644149 5.591892 5.825954 6.306789 1.754530 0.000000 7.922780 7.792721 3.414788 2.702724 4.422907 2.636570 4.534032 2.776700 2.160793 1.096713 2.153652 5.543321 5.466783 6.544086 6.466360 3.061273 2.488717 0.000000 8.121431 7.424799 4.068377 3.367766 5.412078 3.879848 4.586333 3.423514 2.160953 1.095692 2.155765 5.543051 5.460444 6.821217 6.077491 2.468327 2.491023 1.765924 0.000000 8.123548 6.201095 3.545961 2.045016 4.611035 4.398987 4.150713 3.954490 3.482495 2.161479 1.094210 5.525048 4.433041 6.493430 5.289580 3.801713 4.311258 2.464126 2.494330 0.000000 6.828671 4.987761 2.918055 2.063541 4.288963 4.343960 2.857265 3.355083 2.824287 2.176884 1.094894 4.133435 3.232533 5.300263 3.815603 2.649218 3.820297 3.072326 2.498301 1.768479 0.000000 2.887319 5.538059 2.760325 4.198853 3.452002 3.888484 2.096243 2.651984 3.373323 4.599723 4.622351 1.096940 3.343918 2.145580 3.837119 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2.547544 4.351140 2.944858 4.054335 2.543454 1.547669 0.000000 7.598538 5.150895 2.796319 1.502191 4.097219 3.825569 3.525312 3.154242 2.569506 1.539058 0.000000 2.790146 4.917206 2.756239 4.132623 3.378655 4.530476 1.489487 3.282874 4.167318 5.164658 4.904490 0.000000 4.909793 2.798827 2.830347 3.020794 3.893390 5.355103 1.483377 4.054731 4.365946 4.672198 3.713806 2.542560 0.000000 1.890963 5.689166 3.400880 4.821549 3.330692 5.245338 2.515967 4.287895 5.420757 6.287153 5.902118 1.541132 3.273674 0.000000 5.668728 1.888690 3.882588 3.875305 5.196424 6.042225 2.469255 4.608966 4.482233 4.848240 4.004086 3.268384 1.537335 4.340648 0.000000 6.391219 5.357887 3.027956 3.333124 4.497112 3.327107 3.049641 2.094621 1.106806 2.206593 2.773364 3.765089 3.831415 5.183974 3.643069 0.000000 7.210918 7.125548 3.717001 4.128485 4.826450 2.509406 4.357027 2.094880 1.101980 2.206000 3.526226 4.885181 5.390912 6.143892 5.407847 1.790700 0.000000 8.148967 7.180908 3.330146 2.823093 4.214177 2.541362 4.634269 2.737018 2.170084 1.104588 2.182518 5.687656 5.374586 6.641840 5.767843 3.099811 2.567331 0.000000 8.690992 6.573877 4.179469 3.473362 5.456636 3.847732 4.922406 3.482720 2.184581 1.106960 2.153232 6.017399 5.394643 7.240299 5.298774 2.607472 2.493669 1.785739 0.000000 8.550598 5.647287 3.645368 2.056249 4.728266 4.545827 4.477385 4.121178 3.531208 2.197859 1.101793 5.902931 4.482112 6.790454 4.791604 3.816372 4.378327 2.514567 2.522216 0.000000 7.515166 4.228837 3.222285 2.126077 4.690564 4.561390 3.372798 3.588963 2.846629 2.193281 1.109047 4.746312 3.261314 5.874467 3.178626 2.602214 3.813245 3.106761 2.497805 1.800090 0.000000 2.974941 5.780725 2.850114 4.408259 3.421587 3.914841 2.123097 2.758700 3.743975 4.963535 5.039032 1.104067 3.435011 2.177718 4.001181 3.466762 4.261483 5.408063 5.802148 6.087556 4.996453 0.000000 2.918164 4.478795 3.679229 4.840617 4.456710 5.421408 2.117564 4.066164 4.682327 5.725345 5.427580 1.104770 2.675766 2.181342 2.935567 4.042719 5.355583 6.392435 6.448958 6.439633 5.052831 1.778990 0.000000 5.776873 2.982661 2.814403 2.411520 3.822722 5.391478 2.126329 4.258034 4.480165 4.416061 3.191576 3.433216 1.102645 4.005572 2.174272 4.114181 5.569049 5.038794 5.136633 3.752848 2.846967 4.239628 3.736676 0.000000 4.478081 2.928712 3.547018 3.900985 4.268240 6.137718 2.141203 4.884946 5.372459 5.737409 4.758916 2.682754 1.106712 2.949008 2.173060 4.843327 6.370251 6.380497 6.492581 5.464174 4.339468 3.745401 2.688679 1.781472 0.000000 2.443715 6.422122 3.126957 4.636791 2.580188 4.745669 2.852697 4.068057 5.381156 6.158890 5.845669 2.203622 3.791691 1.099296 5.031609 5.369949 6.075358 6.332144 7.188791 6.670211 6.022848 2.514525 3.106560 4.297810 3.598506 0.000000 2.429611 5.230201 3.868764 5.001410 3.815477 6.054441 2.819890 5.052549 6.074806 6.772406 6.147993 2.215957 3.061932 1.100118 4.200393 5.763837 6.901988 7.174881 7.707460 6.948750 6.034712 3.114890 2.568303 3.730789 2.398903 1.810615 0.000000 6.396003 2.434735 3.838994 3.576881 5.327310 5.680153 2.791771 4.283037 3.824555 4.062571 3.309565 3.779841 2.202672 5.027660 1.099698 2.948867 4.718687 5.066827 4.360705 4.098667 2.352011 4.284539 3.575612 2.517451 3.102933 5.593806 5.044925 0.000000 5.199390 2.428350 4.379052 4.712492 5.633938 6.348098 2.767576 4.856792 4.792368 5.446833 4.837243 3.053161 2.210436 4.194970 1.100057 3.848168 5.587020 6.380541 5.876416 5.717988 4.034619 3.723488 2.382156 3.109991 2.555466 5.041663 4.137917 1.807214 0.000000 5.906276 8.124637 2.821826 4.005033 2.614624 0.997077 4.171301 1.985767 3.207583 3.861880 4.551611 4.387245 5.531896 4.843427 6.382319 4.027985 3.363566 3.455861 4.813958 5.272664 5.267530 3.735151 5.362949 5.633431 6.169449 4.201065 5.706659 6.178233 6.624306 0.000000 0.3653494 0.3309740 0.1985397 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= 195 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 41973 LenC2= 7793 LenP2D= 24271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.88D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1870.71823536662 -1870.48278567532 0.235449691294 -1870.96722240680 -0.484436731473 -1871.06649736107 -0.099274954279 -1871.13310045324 -0.066603092169 -1871.13813885432 -0.005038401072 -1871.13879917969 -0.000660325369 -1871.13890464698 -0.000105467297 -1871.13891696730 -0.000012320320 -1871.13892012273 -0.000003155432 -1871.13880148590 0.000118636839 -1871.13880162619 -0.000000140297 -1871.13880172098 -0.000000094788 -1871.13880208920 -0.000000368223 -1871.13880209962 -0.000000010416 -1871.13880209999 -0.000000000370 -1871.13880210007 -0.000000000083 -1871.13880210004 0.000000000030 -1871.13880210 18 1.866505181335e+03 -7.499974988139e+03 2.224377166449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 983040000 MDV= 764269590 LenX= 764269590 LenY= 764227533 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06885560e+00 -6.29255243e-01 2.19126032e+00 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 17 17 15 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020849555 0.034714901 0.021598804 -0.024808440 -0.028501743 -0.019178467 -0.003607735 -0.002060122 -0.016555213 0.006596977 -0.039583943 -0.033101048 -0.012846426 0.044818976 -0.067386541 0.009428484 0.000808799 -0.013694362 -0.032989034 -0.011783061 0.037383179 0.026202611 0.020679845 0.053239884 -0.000708338 -0.012155540 0.017071705 0.006419891 -0.001519237 0.001985645 0.015594361 -0.017850607 0.017929348 0.009629920 0.019532915 0.009124537 0.008132558 -0.028416876 -0.003965863 0.000558616 -0.009234027 -0.014139943 0.009497951 0.015622885 0.014121504 -0.007703776 -0.001200838 0.003708878 0.000808204 0.006346422 -0.001283217 0.003670113 0.001658630 -0.003686701 0.002231630 -0.004038416 0.005045373 0.000876057 -0.003321539 -0.005414088 -0.006672179 -0.003561176 0.008277352 0.005066459 0.004862160 -0.000039471 -0.004852480 -0.004587474 0.001243522 0.003064647 -0.004746946 -0.002888706 -0.006754416 0.004109656 -0.003347869 0.006979042 -0.003011945 -0.004062034 -0.000951635 -0.006227531 -0.002390011 0.004631759 -0.000070351 0.002198605 0.000114872 0.006414086 0.002760936 0.003239861 0.022302096 -0.004555737 0.067386541 0.016797632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1871.19576448778 -1871.19676345136 -0.000998963572 -1871.19669385911 0.000069592244 -1871.19678167218 -0.000087813072 -1871.19678306758 -0.000001395396 -1871.19683358598 -0.000050518403 -1871.19683307168 0.000000514301 -1871.19683421409 -0.000001142409 -1871.19683462174 -0.000000407654 -1871.19683472141 -0.000000099668 -1871.19683472749 -0.000000006076 -1871.19683472773 -0.000000000245 -1871.19683472780 -0.000000000068 -1871.19683472776 0.000000000039 -1871.19683473 14 1.864674083059e+03 -7.382766543427e+03 2.167053103309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 983040000 MDV= 764269590 LenX= 764269590 LenY= 764227533 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22404 0.97394 1.01242 1.08151 0.92847 1.79758 1.79065 1.79917 0.22817 0.22870 0.22803 0.85264 0.76461 0.87296 0.87789 0.74297 0.91220 0.74383 1.22404 0.97399 1.01233 1.08275 0.92738 1.79579 1.78991 1.80163 0.22825 0.22874 0.22781 0.83058 0.75542 0.90448 0.83464 0.72692 0.96045 0.74228 1.22726 0.95494 1.02581 1.02393 0.29532 1.82981 1.82877 1.83049 0.16578 0.16520 0.16508 0.55930 0.55230 0.57138 0.29810 0.22338 0.24818 1.13247 0.85932 0.94188 0.95273 1.23574 1.01888 1.13087 0.47323 0.31964 0.41660 1.13272 0.85904 0.96547 1.00974 1.20549 1.04670 1.06113 0.49719 0.41570 0.40648 1.13256 0.85922 0.96525 0.94330 0.98197 1.09470 1.28433 0.34765 0.32362 0.47030 1.15930 0.83112 0.80224 0.81110 0.94710 0.94100 1.15109 0.23041 0.19267 0.46110 1.15997 0.83016 0.87381 0.87862 0.86550 1.00648 0.95442 0.19807 0.28547 0.25382 1.17434 0.81414 0.73678 0.63188 0.93252 0.82789 0.86573 0.18606 0.10992 0.11280 1.17424 0.81431 0.72370 0.62154 0.89192 0.88982 0.89947 0.12050 0.13036 0.13830 1.17447 0.81415 0.74830 0.62460 0.88697 0.83681 0.83767 0.12629 0.09886 0.12408 1.17436 0.81420 0.73654 0.61359 0.91158 0.82035 0.89122 0.14240 0.09405 0.11468 1.17434 0.81425 0.73512 0.61051 0.90718 0.81889 0.90231 0.13946 0.08158 0.10048 1.17448 0.81411 0.73689 0.76625 0.89936 0.78575 0.89690 0.21726 0.13888 0.13804 1.17450 0.81406 0.73800 0.76101 0.87469 0.78028 0.91952 0.21898 0.13683 0.15028 0.50946 0.26558 0.51057 0.22342 0.50603 0.22314 0.50801 0.27621 0.51340 0.24113 0.51584 0.28674 0.50921 0.21545 0.51206 0.25258 0.50805 0.21625 0.51213 0.24414 0.50524 0.18164 0.51170 0.22845 0.51259 0.23030 0.51158 0.21882 0.47603 0.13931 Mulliken charges: 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 Cl Cl P O O O N N C C C C C C C H H H H H H H H H H H H H H H -0.059749 -0.048976 1.292702 -0.481372 -0.599643 -0.402902 -0.527128 -0.306327 -0.392066 -0.404152 -0.272190 -0.312959 -0.284119 -0.567909 -0.568165 0.224959 0.266009 0.270834 0.215783 0.245471 0.197423 0.275332 0.235360 0.275704 0.243734 0.313120 0.259852 0.257108 0.269603 0.384663 0.00000 8.16695264e-01 -1.13225087e+00 1.43413531e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0758 -2.8779 3.6452 5.0871 -116.4242 -122.8249 -116.5569 -4.9532 6.9242 -0.2797 2.1778 -4.2229 2.0451 -4.9532 6.9242 -0.2797 143.9194 -24.1488 2.9087 108.1960 -24.0663 -7.5636 27.3888 -15.8082 -10.1397 -6.8674 -3450.8887 -3064.7510 -638.5975 85.4080 58.6075 150.6760 158.7635 64.6942 150.5888 -1153.6892 -635.8401 -609.6753 42.7206 24.9581 19.3920 0 -1871.1968347 6.957E-9 9.647E-5 1.6191413,-3.1396273,1.520486,-3.6825735,5.147953,-0.2079132 C01 [X(C7H15Cl2N2O3P1)] 0.8166953 -1.1322509 1.4341353 @ 0.000040599 -0.000067188 -0.000046294 0.000027181 0.000037837 0.000031656 -0.000379781 -0.000461009 0.000267599 0.000180894 0.000157248 -0.000057118 0.000048493 0.000196962 -0.000172835 0.000068293 -0.000014688 0.000015035 0.000279193 0.000023555 -0.000204032 0.000009611 0.000011949 0.000130142 -0.000045586 0.000046850 -0.000074124 0.000069790 0.000055115 0.000000981 -0.000140656 -0.000005676 -0.000043265 -0.000012312 0.000024542 0.000100612 -0.000032254 0.000049799 0.000061100 -0.000052516 0.000103167 0.000018051 -0.000067488 -0.000099812 0.000010318 -0.000007420 0.000005599 0.000000049 0.000010066 0.000027431 -0.000002780 -0.000003435 -0.000013064 0.000012928 -0.000000068 -0.000002210 0.000033435 -0.000033516 -0.000029123 0.000013641 0.000016953 -0.000029975 0.000087216 0.000008046 -0.000014680 -0.000042827 -0.000028636 -0.000001023 -0.000041921 0.000045493 0.000008962 0.000013565 -0.000020278 -0.000045601 -0.000016549 0.000005427 -0.000023492 -0.000033504 0.000014129 -0.000038128 -0.000028959 0.000008941 0.000019944 0.000026740 0.000016358 0.000033127 0.000012367 -0.000025520 0.000043579 -0.000071226 261.9662609999999 AuxInfo=1/0/N:10,14,15,9,12,13,11,1,2,7,8,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:13.1,15.4/rA:30ClClP4OO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s4s10;s7;s7;s1s12;s2s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000174126 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H15Cl2N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.9662609999999 0 1 AuxInfo=1/0/N:10,14,15,9,12,13,11,1,2,7,8,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:13.1,15.4/rA:30ClClP4OO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s4s10;s7;s7;s1s12;s2s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23618.inp" -scrdir="/scratch/" chk=000174126-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 000174126 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 35 35 31 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000638 0.000145 0.077016 0.030780 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.054265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.8425740595 204 456 204 72 72 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.9662609999999 AuxInfo=1/0/N:10,14,15,9,12,13,11,1,2,7,8,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:13.1,15.4/rA:30ClClP4OO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s4s10;s7;s7;s1s12;s2s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.960770 0.000000 5.091138 5.456468 0.000000 6.625592 5.068937 1.744728 0.000000 4.925008 6.644363 1.591771 2.811309 0.000000 6.427128 7.773328 2.695593 3.569671 2.983457 0.000000 4.165485 4.143262 1.753924 2.738033 2.869120 4.077983 0.000000 5.552516 6.398543 1.825895 2.915202 2.794327 1.503205 2.764002 0.000000 6.689529 6.180492 2.776632 3.084203 4.066648 2.375835 3.410757 1.500806 0.000000 7.790111 6.259865 3.117136 2.547544 4.351140 2.944858 4.054335 2.543454 1.547670 0.000000 7.598538 5.150896 2.796319 1.502192 4.097219 3.825569 3.525313 3.154242 2.569506 1.539057 0.000000 2.790146 4.917206 2.756240 4.132622 3.378654 4.530476 1.489487 3.282873 4.167318 5.164657 4.904490 0.000000 4.909793 2.798827 2.830347 3.020794 3.893389 5.355103 1.483376 4.054730 4.365945 4.672198 3.713806 2.542560 0.000000 1.890963 5.689166 3.400881 4.821549 3.330691 5.245339 2.515967 4.287895 5.420757 6.287153 5.902119 1.541132 3.273674 0.000000 5.668727 1.888690 3.882588 3.875305 5.196424 6.042225 2.469255 4.608966 4.482233 4.848240 4.004086 3.268383 1.537335 4.340648 0.000000 6.391219 5.357887 3.027955 3.333124 4.497112 3.327106 3.049641 2.094621 1.106805 2.206593 2.773364 3.765089 3.831414 5.183974 3.643069 0.000000 7.210917 7.125547 3.717001 4.128485 4.826450 2.509407 4.357028 2.094881 1.101980 2.205999 3.526226 4.885180 5.390912 6.143892 5.407847 1.790699 0.000000 8.148967 7.180908 3.330146 2.823093 4.214178 2.541362 4.634269 2.737018 2.170084 1.104588 2.182517 5.687656 5.374586 6.641841 5.767843 3.099811 2.567331 0.000000 8.690991 6.573877 4.179468 3.473362 5.456636 3.847731 4.922407 3.482720 2.184581 1.106960 2.153231 6.017398 5.394643 7.240299 5.298775 2.607473 2.493669 1.785738 0.000000 8.550597 5.647287 3.645367 2.056250 4.728266 4.545827 4.477385 4.121178 3.531208 2.197859 1.101792 5.902931 4.482112 6.790454 4.791604 3.816372 4.378326 2.514567 2.522215 0.000000 7.515166 4.228837 3.222285 2.126077 4.690564 4.561390 3.372798 3.588963 2.846629 2.193281 1.109047 4.746312 3.261314 5.874467 3.178626 2.602215 3.813245 3.106761 2.497805 1.800089 0.000000 2.974941 5.780725 2.850115 4.408259 3.421587 3.914841 2.123098 2.758700 3.743974 4.963535 5.039032 1.104068 3.435011 2.177719 4.001181 3.466761 4.261482 5.408064 5.802148 6.087556 4.996453 0.000000 2.918163 4.478795 3.679229 4.840617 4.456710 5.421408 2.117564 4.066164 4.682327 5.725345 5.427580 1.104770 2.675765 2.181342 2.935567 4.042718 5.355583 6.392436 6.448958 6.439633 5.052831 1.778990 0.000000 5.776872 2.982661 2.814403 2.411520 3.822721 5.391478 2.126329 4.258034 4.480165 4.416061 3.191576 3.433215 1.102645 4.005572 2.174272 4.114181 5.569049 5.038794 5.136633 3.752848 2.846967 4.239628 3.736676 0.000000 4.478081 2.928712 3.547018 3.900984 4.268239 6.137718 2.141203 4.884945 5.372458 5.737408 4.758916 2.682753 1.106712 2.949007 2.173060 4.843326 6.370250 6.380497 6.492581 5.464174 4.339467 3.745400 2.688679 1.781472 0.000000 2.443714 6.422122 3.126958 4.636790 2.580188 4.745669 2.852696 4.068057 5.381155 6.158889 5.845669 2.203623 3.791690 1.099296 5.031608 5.369948 6.075357 6.332143 7.188791 6.670211 6.022848 2.514525 3.106560 4.297809 3.598506 0.000000 2.429610 5.230201 3.868765 5.001410 3.815477 6.054441 2.819890 5.052549 6.074806 6.772406 6.147994 2.215957 3.061932 1.100118 4.200393 5.763837 6.901988 7.174882 7.707460 6.948751 6.034713 3.114890 2.568303 3.730789 2.398903 1.810616 0.000000 6.396003 2.434735 3.838994 3.576882 5.327310 5.680153 2.791771 4.283037 3.824555 4.062571 3.309566 3.779841 2.202672 5.027660 1.099698 2.948866 4.718687 5.066828 4.360705 4.098668 2.352012 4.284539 3.575611 2.517451 3.102932 5.593806 5.044925 0.000000 5.199389 2.428350 4.379051 4.712492 5.633937 6.348098 2.767576 4.856791 4.792368 5.446832 4.837243 3.053160 2.210436 4.194969 1.100056 3.848167 5.587019 6.380541 5.876416 5.717988 4.034619 3.723488 2.382156 3.109991 2.555465 5.041662 4.137916 1.807214 0.000000 5.906276 8.124637 2.821826 4.005033 2.614625 0.997077 4.171301 1.985767 3.207583 3.861879 4.551611 4.387245 5.531896 4.843427 6.382318 4.027985 3.363566 3.455861 4.813957 5.272663 5.267530 3.735151 5.362949 5.633431 6.169449 4.201065 5.706660 6.178233 6.624305 0.000000 C7H15Cl2N2O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.9662609999999 AuxInfo=1/0/N:10,14,15,9,12,13,11,1,2,7,8,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:13.1,15.4/rA:30ClClP4OO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s4s10;s7;s7;s1s12;s2s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3653494 0.3309741 0.1985397 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= 8778 NPrTT= 41973 LenC2= 7793 LenP2D= 24271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.88D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1870.77113209992 -1870.26720498149 0.503927118436 -1870.91838321537 -0.651178233881 -1871.09812925976 -0.179746044396 -1871.18096528653 -0.082836026769 -1871.19284083329 -0.011875546757 -1871.19600780127 -0.003166967983 -1871.19651334953 -0.000505548254 -1871.19657432411 -0.000060974585 -1871.19660353854 -0.000029214432 -1871.19660704663 -0.000003508084 -1871.19673919779 -0.000132151163 -1871.19673974039 -0.000000542600 -1871.19673942798 0.000000312409 -1871.19673990185 -0.000000473872 -1871.19673993544 -0.000000033590 -1871.19673993644 -0.000000000995 -1871.19673993651 -0.000000000068 -1871.19673993650 0.000000000007 -1871.19673993655 -0.000000000052 -1871.19673994 20 1.864674613011e+03 -7.382767429700e+03 2.167053502693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940944. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.02D-14 1.08D-09 XBig12= 2.08D+02 3.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 5.12D+01 1.29D+00. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 1.57D-01 5.54D-02. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 5.57D-05 6.91D-04. 64 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 6.32D-09 8.06D-06. 6 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 5.29D-13 9.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.291 3.744 160.805 -1.141 2.342 109.393 231.263 7.802 279.386 2.815 0.468 208.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1832.500S 2017-09-23T02:32:51.000+02:00 -100.70078 -100.69054 -76.50761 -18.81141 -18.80661 -18.75383 -14.07980 -14.04796 -9.98220 -9.97360 -9.96468 -9.96127 -9.96078 -9.95888 -9.92894 -9.17937 -9.16915 -7.00516 -6.99486 -6.99153 -6.99129 -6.98138 -6.98107 -6.47859 -4.69581 -4.69429 -4.69365 -0.99078 -0.96044 -0.89897 -0.86671 -0.80538 -0.78567 -0.77147 -0.72607 -0.69905 -0.66040 -0.63081 -0.60193 -0.59157 -0.56475 -0.53072 -0.49383 -0.48086 -0.46251 -0.44747 -0.44727 -0.43490 -0.42805 -0.41692 -0.41199 -0.39997 -0.38320 -0.38011 -0.37159 -0.36314 -0.35929 -0.35516 -0.34484 -0.34398 -0.34087 -0.30825 -0.29298 -0.27471 -0.26971 -0.26534 -0.26258 -0.25834 -0.25766 -0.25067 -0.22418 -0.20794 -0.06286 -0.04312 -0.03297 -0.02862 -0.00017 0.02104 0.03965 0.05862 0.06135 0.06987 0.07804 0.08911 0.09245 0.09589 0.09917 0.10426 0.11116 0.12321 0.13413 0.13727 0.14376 0.15600 0.16637 0.17695 0.18371 0.18563 0.19528 0.19895 0.20851 0.21986 0.22393 0.24205 0.25106 0.26981 0.27559 0.28725 0.29760 0.29807 0.30980 0.32101 0.32622 0.34078 0.35151 0.36350 0.38142 0.38771 0.39792 0.40674 0.41424 0.43949 0.44630 0.48112 0.50324 0.52700 0.53775 0.56842 0.57182 0.59547 0.61073 0.61922 0.62714 0.66783 0.67958 0.70329 0.71128 0.71688 0.72288 0.73359 0.76203 0.77651 0.78913 0.81381 0.81688 0.83709 0.85275 0.85803 0.88337 0.90522 0.92293 0.93019 0.93399 0.94862 0.96879 0.98899 1.00639 1.02788 1.03323 1.04417 1.09773 1.10437 1.11356 1.11785 1.13125 1.15113 1.16768 1.19535 1.22086 1.24082 1.31901 1.37153 1.40293 1.41533 1.56820 1.59578 1.65104 4.68095 4.73132 4.77848 5.89317 5.89413 5.90286 5.90491 5.91088 5.92097 6.30827 8.63539 8.66979 22.44505 22.45915 22.48766 22.54843 22.57776 22.61218 22.62237 31.43110 31.46877 41.42039 41.47803 41.50358 166.67712 217.50651 217.54561 1-A. Mulliken charges: 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 Cl Cl P O O O N N C C C C C C C H H H H H H H H H H H H H H H -0.059740 -0.048984 1.293648 -0.481631 -0.599893 -0.402976 -0.527044 -0.306561 -0.392162 -0.404036 -0.272209 -0.313170 -0.284023 -0.567879 -0.568282 0.224968 0.266023 0.270772 0.215803 0.245477 0.197388 0.275345 0.235400 0.275653 0.243722 0.313131 0.259838 0.257121 0.269637 0.384665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl P O O O N N C C C C C C C -0.059740 -0.048984 1.293648 -0.481631 -0.599893 -0.018311 -0.527044 -0.306561 0.098829 0.082539 0.170657 0.197574 0.235352 0.005089 -0.041524 0.00000 1.23883409e+00 8.54669640e-01 -1.31918980e+00 1.55291087e+02 3.74413436e+00 1.60804738e+02 -1.14102603e+00 2.34194206e+00 1.09392906e+02 -11.1053 -3.2259 0.0034 0.0035 0.0036 3.0841 9.4751 35.5529 41.1695 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 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 4.1967 35.5373 41.0075 58.3299 72.1474 93.1795 106.2587 110.4855 133.4388 166.1871 199.0520 206.2954 212.6418 225.0153 263.5570 273.4112 282.5615 313.4706 348.7983 358.2279 379.4822 441.7479 460.9395 479.3389 524.1838 560.2706 636.3889 663.4784 695.0185 708.7857 776.3603 785.8962 803.3341 808.3649 877.1495 908.0714 929.4326 943.6540 998.4039 1026.9006 1029.0293 1042.0125 1045.2127 1058.8722 1063.4561 1105.2578 1108.6454 1189.7559 1190.6670 1223.0645 1232.5381 1251.8527 1259.8215 1262.3890 1290.2918 1327.5254 1329.0736 1338.4539 1347.3910 1354.4382 1356.2549 1366.1498 1436.9544 1441.3472 1451.8191 1461.6608 1467.6428 1473.2125 1474.7791 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