Gaussian 09 GINC-KIMIK2068 CBGUSER 000138088 EM64L-G09RevD.01 11-Jul-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 155.56 0 1 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17434.inp" -scrdir="/scratch/" chk=000138088.chk nprocshared=4 mem=3GB #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 000138088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 9 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 11 23 24 1.721 1.5377 1.5441 1.544 1.5455 1.3725 1.3725 1.0964 1.0954 1.0965 1.0953 1.0964 1.0966 1.0972 1.0964 1.0965 1.3948 1.0829 1.3947 1.0845 1.3949 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 1 1 7 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 7 11 11 11 23 23 10 24 24 109.6526 109.6634 113.8625 109.1977 107.1704 107.1695 118.3603 118.3063 123.3334 111.0787 112.4439 111.0955 106.8375 107.6535 107.4879 112.4546 111.0741 111.0918 106.8343 107.4944 107.6473 110.7182 112.0207 112.0089 106.5018 106.4956 108.7963 118.3309 123.9507 117.7185 118.3328 122.9644 118.7028 120.0206 119.9811 119.9983 120.0013 120.0086 119.9901 120.0033 120.8102 119.1865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 1 1 7 7 8 8 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 1 11 1 11 11 23 11 23 10 24 10 24 9 24 9 24 -119.959 59.9972 120.1468 -59.897 0.0907 -179.9531 177.5635 -62.7612 57.7587 -62.2581 57.4172 177.9371 53.5112 173.1865 -66.2936 62.7848 -177.5399 -57.7483 -57.387 62.2883 -177.9201 -173.1569 -53.4817 66.3099 179.9656 -61.3126 61.2594 -58.5955 60.1263 -177.3017 58.5137 177.2355 -60.1925 179.9648 -0.0465 0.011 179.9997 -179.9602 0.0212 -0.0063 179.975 179.9527 -0.0147 -0.0367 179.9959 0.0054 179.9945 -179.9768 0.0124 -179.9532 0.0244 0.0142 179.9918 -0.0095 -179.9874 -179.9987 0.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4418 LenP2D= 15305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.67D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00254 0.00267 0.01528 0.02156 0.02157 0.02157 0.02157 0.02215 0.02296 0.02321 0.02417 0.04934 0.05254 0.05373 0.05377 0.05505 0.05524 0.05526 0.05574 0.06417 0.13836 0.15192 0.15371 0.15574 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16124 0.16389 0.16634 0.21806 0.22061 0.25000 0.26567 0.27311 0.28145 0.28161 0.29820 0.33033 0.33966 0.34035 0.34067 0.34076 0.34079 0.34080 0.34201 0.34233 0.34643 0.35182 0.35278 0.35431 0.36518 0.42410 0.43073 0.46319 0.46560 0.49832 0.52913 RFO step: Lambda=-2.06599521D-06. 1 2 0.00140686 0.00000090 0.00000074 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.45993 2.92470 2.94634 2.94631 2.92832 2.68155 2.69090 2.09029 2.08722 2.08868 2.08722 2.09029 2.08868 2.08843 2.08948 2.08947 2.66038 2.06431 2.66352 2.07057 2.65446 2.67454 2.07029 2.06651 1.90601 1.90607 1.96133 1.90892 1.89048 1.89047 2.13309 2.09510 2.05500 1.92124 1.95035 1.93490 1.88270 1.89029 1.88238 1.95037 1.92123 1.93492 1.88267 1.88237 1.89030 1.91217 1.95102 1.95101 1.87676 1.87679 1.89315 2.09285 2.11037 2.07997 2.11879 2.08964 2.07476 2.06687 2.07433 2.14198 2.10771 2.09460 2.08088 2.05005 2.11252 2.12061 -2.09777 1.04379 2.09868 -1.04294 0.00044 -3.14118 -3.12475 -1.03316 1.06729 -1.03978 1.05182 -3.13092 1.01725 3.10885 -1.07389 1.03304 3.12461 -1.06742 -1.05190 1.03968 3.13083 -3.10894 -1.01737 1.07379 -3.14156 -1.06298 1.06303 -1.03438 1.04419 -3.11298 1.03439 3.11297 -1.04421 3.14154 -0.00007 -0.00002 3.14155 -3.14156 0.00007 0.00001 -3.14155 -3.14159 0.00001 0.00002 -3.14156 0.00001 -3.14158 3.14157 -0.00002 -3.14158 0.00000 0.00001 3.14158 -0.00002 3.14159 3.14157 -0.00001 0.00010 -0.00020 -0.00011 -0.00010 0.00016 -0.00023 -0.00057 -0.00003 0.00008 0.00002 0.00008 -0.00003 0.00002 -0.00002 0.00002 0.00002 0.00018 -0.00010 0.00027 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00006 -0.00005 0.00009 0.00001 0.00000 0.00000 -0.00008 -0.00031 0.00039 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00006 0.00005 -0.00004 -0.00004 -0.00004 -0.00023 0.00023 0.00000 -0.00011 0.00009 0.00003 0.00004 -0.00007 0.00003 -0.00007 0.00004 0.00003 -0.00001 0.00007 -0.00007 -0.00003 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00006 0.00006 0.00006 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00006 0.00006 -0.00012 0.00003 -0.00002 -0.00002 -0.00011 0.00004 0.00008 0.00001 0.00004 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00002 -0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00006 -0.00005 -0.00005 0.00000 0.00001 -0.00028 -0.00028 -0.00026 -0.00015 -0.00015 -0.00013 -0.00016 -0.00016 -0.00014 0.00027 0.00027 0.00026 0.00015 0.00014 0.00013 0.00015 0.00015 0.00014 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00078 -0.00029 -0.00028 0.00057 -0.00061 -0.00136 -0.00015 0.00017 0.00002 0.00016 -0.00015 0.00002 -0.00012 0.00002 0.00002 0.00038 -0.00036 0.00057 -0.00018 -0.00009 0.00012 -0.00006 -0.00011 -0.00058 -0.00057 0.00090 -0.00034 0.00029 0.00029 -0.00058 -0.00114 0.00172 -0.00003 0.00026 0.00017 -0.00020 -0.00008 -0.00013 0.00026 -0.00003 0.00016 -0.00020 -0.00013 -0.00009 -0.00005 0.00045 0.00044 -0.00046 -0.00046 0.00000 -0.00125 0.00141 -0.00016 -0.00067 0.00063 0.00004 0.00009 -0.00040 0.00031 -0.00023 0.00011 0.00012 0.00011 0.00044 -0.00055 -0.00102 -0.00109 0.00008 0.00001 -0.00048 -0.00054 0.00225 0.00214 0.00227 0.00100 0.00089 0.00102 0.00133 0.00122 0.00134 -0.00198 -0.00208 -0.00211 -0.00073 -0.00083 -0.00086 -0.00105 -0.00115 -0.00118 -0.00024 -0.00056 0.00009 -0.00020 -0.00053 0.00012 -0.00028 -0.00060 0.00004 -0.00002 -0.00003 0.00004 0.00003 0.00004 0.00000 -0.00002 -0.00006 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00048 -0.00082 -0.00026 -0.00024 0.00056 -0.00064 -0.00140 -0.00017 0.00015 0.00002 0.00015 -0.00017 0.00002 -0.00013 0.00001 0.00002 0.00037 -0.00038 0.00057 -0.00019 -0.00010 0.00014 -0.00007 -0.00013 -0.00052 -0.00051 0.00078 -0.00030 0.00027 0.00028 -0.00070 -0.00110 0.00180 -0.00003 0.00029 0.00019 -0.00022 -0.00011 -0.00015 0.00030 -0.00002 0.00018 -0.00023 -0.00014 -0.00011 -0.00003 0.00046 0.00045 -0.00047 -0.00047 0.00000 -0.00130 0.00144 -0.00014 -0.00071 0.00068 0.00003 0.00009 -0.00042 0.00033 -0.00023 0.00010 0.00013 0.00011 0.00046 -0.00057 -0.00096 -0.00102 0.00003 -0.00003 -0.00047 -0.00053 0.00197 0.00187 0.00201 0.00085 0.00075 0.00088 0.00117 0.00106 0.00120 -0.00171 -0.00181 -0.00185 -0.00058 -0.00068 -0.00073 -0.00090 -0.00100 -0.00104 -0.00023 -0.00056 0.00009 -0.00021 -0.00054 0.00012 -0.00027 -0.00059 0.00006 -0.00002 -0.00003 0.00004 0.00003 0.00004 0.00000 -0.00002 -0.00006 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 3.46042 2.92388 2.94608 2.94607 2.92888 2.68091 2.68950 2.09013 2.08737 2.08870 2.08737 2.09012 2.08869 2.08830 2.08949 2.08949 2.66076 2.06393 2.66410 2.07037 2.65436 2.67468 2.07023 2.06638 1.90548 1.90555 1.96211 1.90861 1.89076 1.89075 2.13239 2.09400 2.05680 1.92122 1.95065 1.93509 1.88248 1.89019 1.88223 1.95068 1.92121 1.93510 1.88245 1.88222 1.89019 1.91214 1.95147 1.95145 1.87628 1.87632 1.89315 2.09155 2.11182 2.07982 2.11808 2.09032 2.07479 2.06696 2.07391 2.14231 2.10747 2.09470 2.08101 2.05016 2.11298 2.12005 -2.09873 1.04277 2.09871 -1.04298 -0.00003 3.14147 -3.12278 -1.03129 1.06929 -1.03893 1.05256 -3.13004 1.01842 3.10991 -1.07269 1.03133 3.12280 -1.06927 -1.05248 1.03899 3.13010 -3.10984 -1.01837 1.07275 3.14140 -1.06354 1.06312 -1.03460 1.04365 -3.11287 1.03413 3.11237 -1.04415 3.14152 -0.00010 0.00002 3.14158 -3.14152 0.00007 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000570 0.000093 0.005665 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.181878e-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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 9 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 11 23 24 1.8309 1.5477 1.5591 1.5591 1.5496 1.419 1.424 1.1061 1.1045 1.1053 1.1045 1.1061 1.1053 1.1052 1.1057 1.1057 1.4078 1.0924 1.4095 1.0957 1.4047 1.4153 1.0956 1.0935 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 1 1 7 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 7 11 11 11 23 23 10 24 24 109.2062 109.2095 112.3758 109.3729 108.3168 108.3161 122.2169 120.0404 117.7427 110.0791 111.7469 110.8615 107.8707 108.3059 107.8526 111.7482 110.0785 110.8626 107.8692 107.8518 108.3063 109.5593 111.7849 111.7844 107.5303 107.5319 108.4693 119.9112 120.9154 119.1734 121.3978 119.7275 118.8747 118.4232 118.8505 122.7263 120.7627 120.0119 119.2254 117.4593 121.0385 121.5022 -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 = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 1 1 7 7 8 8 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 1 11 1 11 11 23 11 23 10 24 10 24 9 24 9 -120.1933 59.805 120.2454 -59.7563 0.0254 180.0237 -179.0352 -59.1955 61.1512 -59.575 60.2647 -179.3886 58.2843 178.124 -61.5293 59.1889 179.0272 -61.1584 -60.2692 59.569 179.3834 -178.129 -58.2908 61.5237 180.0021 -60.9045 60.907 -59.2658 59.8276 -178.3609 59.2663 178.3598 -59.8287 179.9971 -0.0039 -0.0013 179.9978 -179.9979 0.0042 0.0005 180.0026 180.0003 0.0008 0.0013 -179.9982 0.0007 -179.9991 -180.0013 -0.0011 -179.9991 0.0 0.0004 -180.0005 -0.0012 -180.0002 -180.0013 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.56 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200221 0.000000 3.966412 1.537726 0.000000 6.161359 1.544105 2.519121 0.000000 6.163118 1.544046 2.519239 2.517202 0.000000 5.231415 1.545535 2.583826 2.486360 2.486296 0.000000 2.703621 2.500673 1.372488 3.558927 3.560431 2.822415 0.000000 4.510847 2.500005 1.372525 3.024896 3.024201 3.845959 2.416164 0.000000 1.721028 3.782289 2.376196 4.707873 4.709488 4.214808 1.394840 2.789820 0.000000 4.000013 3.781753 2.376146 4.318231 4.318323 4.958720 2.789817 1.394717 2.416094 0.000000 2.703149 4.281315 2.743590 5.015384 5.016481 5.106451 2.415972 2.415904 1.394909 1.394910 0.000000 7.070574 2.191859 3.483432 1.096445 2.787087 2.676762 4.452486 4.052361 5.690172 5.382730 6.078820 0.000000 6.596247 2.208075 2.815628 1.095382 2.768083 3.467531 4.050799 2.792595 5.008044 4.058245 5.010999 1.760065 0.000000 5.869077 2.192125 2.755831 1.096518 3.484223 2.783622 3.503767 3.323010 4.550849 4.413059 4.930389 1.770239 1.767509 0.000000 6.598369 2.208113 2.816105 2.767969 1.095330 3.467479 4.052524 2.792283 5.010053 4.058850 5.012632 3.129267 2.567202 3.778751 0.000000 7.071926 2.191739 3.483458 2.787248 1.096432 2.676379 4.453542 4.051915 5.691400 5.382868 6.079708 2.608501 3.129877 3.803662 1.759976 0.000000 5.872120 2.192066 2.755873 3.484251 1.096570 2.783666 3.506284 3.321694 4.553555 4.412958 4.932079 3.803672 3.778756 4.345103 1.767583 1.770201 0.000000 6.311781 2.189161 3.528354 2.713256 2.712522 1.097222 3.913188 4.673878 5.307336 5.890550 6.153080 2.438839 3.704683 3.133929 3.703962 2.437667 3.133053 0.000000 4.924668 2.204881 2.878914 2.745141 3.467662 1.096410 2.797275 4.174498 4.103895 5.142216 5.113738 3.003869 3.791623 2.592131 4.353716 3.697648 3.803745 1.757677 0.000000 4.925092 2.204790 2.878365 3.467734 2.745490 1.096482 2.797633 4.173615 4.104161 5.141552 5.113572 3.698299 4.353734 3.803497 3.791937 3.004142 2.592544 1.757664 1.783001 0.000000 2.810305 2.745662 2.171776 3.850083 3.851972 2.431330 1.082932 3.412223 2.126848 3.872131 3.381363 4.564403 4.570112 3.729959 4.572030 4.565766 3.733284 3.503027 2.225045 2.226244 0.000000 5.595092 2.728139 2.163262 2.901582 2.899823 4.245060 3.407420 1.084472 3.874092 2.138726 3.389721 3.820261 2.317482 3.406879 2.315618 3.819105 3.404079 4.880329 4.694658 4.693590 4.326097 0.000000 4.857128 4.652506 3.364670 5.018623 5.018388 5.938951 3.875917 2.154077 3.400250 1.086100 2.154053 6.061933 4.550157 5.146651 4.550388 6.061861 5.145981 6.815925 6.156353 6.155559 4.958176 2.458767 0.000000 2.866359 5.368230 3.830516 6.061916 6.063051 6.161844 3.406442 3.395412 2.163471 2.146202 1.087004 7.136267 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-0.04692 0.00000 0.00006 -0.00013 0.00001 -0.34614 -0.07309 -0.00121 0.18580 0.17601 -0.37285 -0.00128 0.45731 -0.43706 -0.19261 -0.15030 0.12897 -0.00019 -0.00139 0.20658 -0.57336 -0.00530 -0.65162 -0.27144 -0.00738 0.51041 -0.65329 -1.07225 -0.24872 -0.00191 0.03116 -0.46788 0.00078 -1.04604 -0.00087 -0.47109 -0.01167 -2.39820 1.54220 0.00179 0.79684 0.01123 -0.42413 0.71255 0.15851 -1.17802 -0.00178 0.47138 0.00038 -0.31978 0.00059 -0.07921 -0.41230 -0.00143 0.70551 3.40525 -1.12301 -0.40828 0.82660 0.72284 0.00098 -0.48923 0.53942 0.47510 -0.37190 0.48411 0.95889 0.04694 -0.78403 -0.37633 0.93182 0.43815 0.99818 0.00168 0.97194 0.14587 -0.00085 -0.40982 0.38672 0.73344 2.77394 -0.83676 0.00723 2.46882 1.12803 -1.84334 -1.64504 -0.00004 0.08984 -0.05678 -0.29418 -0.10764 -0.10483 -0.04937 -0.11799 0.00000 0.02637 0.01022 -0.09573 -0.05441 -0.05758 -0.06035 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74381 1.22406 0.97431 1.00983 1.08651 0.92336 1.79348 1.79341 1.80226 0.22758 0.22759 0.22763 0.81098 0.81007 0.91435 0.73965 0.74466 0.96525 1.17436 0.81396 0.72688 0.50010 0.85603 0.86378 0.85895 0.04263 0.00693 0.00369 1.17435 0.81383 0.75968 0.35513 0.91771 0.93708 0.76206 -0.19187 -0.28716 0.20006 1.17425 0.81424 0.72683 0.69282 0.91089 0.91786 0.88544 0.21364 0.21437 0.16550 1.17425 0.81424 0.72682 0.69283 0.91083 0.91782 0.88559 0.21359 0.21416 0.16577 1.17424 0.81421 0.72460 0.71541 0.92288 0.87126 0.92275 0.25962 0.14098 0.22718 1.17428 0.81390 0.74764 0.53505 0.91051 0.96317 0.78968 -0.06098 0.25273 0.23646 1.17428 0.81401 0.75036 0.51705 0.93799 0.94238 0.78072 0.14869 0.12520 0.23763 1.17436 0.81387 0.74932 0.64572 0.88682 0.88325 0.83094 0.00358 -0.03618 0.25536 1.17438 0.81407 0.75534 0.52047 0.92785 0.94383 0.75278 -0.02830 0.14770 0.24342 1.17434 0.81406 0.75169 0.51077 0.95072 0.90326 0.78478 0.15922 -0.03885 0.23128 0.51484 0.27129 0.51713 0.26596 0.51420 0.25896 0.51715 0.26598 0.51485 0.27128 0.51418 0.25900 0.51474 0.25903 0.51543 0.26346 0.51539 0.26348 0.51875 0.19889 0.52127 0.22889 0.52056 0.24572 0.51643 0.23076 1.7696 1.1041 0.0005 2.0858 -73.6602 -70.0713 -76.6200 -4.2352 -0.0004 0.0005 -0.2097 3.3792 -3.1695 -4.2352 -0.0004 0.0005 41.7033 48.6082 -0.0055 10.9201 24.1892 0.0011 13.7014 8.0600 0.0044 -0.0005 -2105.9868 -742.0512 -259.2277 -141.4800 -0.0051 -97.7160 -0.0075 -0.0200 -0.0049 -480.0334 -415.5786 -180.7264 0.0134 0.0045 -30.2882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.56 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382886 0.000000 4.121697 1.547684 0.000000 6.340143 1.559134 2.532560 0.000000 6.340714 1.559123 2.532603 2.544501 0.000000 5.391653 1.549600 2.573431 2.520067 2.520046 0.000000 2.790693 2.598197 1.419017 3.650088 3.650508 2.903415 0.000000 4.615022 2.574787 1.423962 3.090902 3.090533 3.902623 2.433616 0.000000 1.830918 3.883181 2.447019 4.796933 4.797296 4.310476 1.407815 2.784178 0.000000 4.101830 3.881882 2.470936 4.403299 4.403084 5.042624 2.819314 1.409475 2.410328 0.000000 2.794165 4.422640 2.875232 5.140703 5.140809 5.231767 2.468457 2.455682 1.404680 1.415308 0.000000 7.280809 2.199685 3.499234 1.106135 2.779811 2.742525 4.569885 4.111309 5.803429 5.463805 6.213850 0.000000 6.708401 2.219667 2.791215 1.104508 2.810151 3.501728 4.081332 2.800744 5.020906 4.073218 5.058162 1.786981 0.000000 6.057264 2.209051 2.794097 1.105282 3.516916 2.781098 3.601320 3.424031 4.664245 4.542265 5.091934 1.792538 1.786085 0.000000 6.708917 2.219675 2.791238 2.810207 1.104510 3.501724 4.081691 2.800302 5.021226 4.072944 5.058232 3.146585 2.624155 3.832258 0.000000 7.281337 2.199666 3.499258 2.779749 1.106135 2.742543 4.570239 4.110998 5.803742 5.463605 6.213932 2.555960 3.146431 3.796097 1.786966 0.000000 6.058352 2.209053 2.794227 3.516924 1.105280 2.781041 3.602109 3.423539 4.664959 4.541996 5.092202 3.796130 3.832236 4.380851 1.786076 1.792541 0.000000 6.480024 2.183867 3.522397 2.739683 2.739665 1.105151 4.001881 4.738673 5.409686 5.979944 6.284466 2.496528 3.755267 3.114201 3.755281 2.496549 3.114122 0.000000 5.062384 2.212601 2.858560 2.778416 3.505035 1.105704 2.854479 4.212929 4.183718 5.208022 5.219268 3.095546 3.811380 2.581500 4.385801 3.764166 3.811131 1.783278 0.000000 5.062874 2.212592 2.858571 3.505048 2.778393 1.105701 2.854843 4.212717 4.183993 5.207869 5.219318 3.764161 4.385789 3.811165 3.811345 3.095604 2.581434 1.783294 1.794372 0.000000 2.887383 2.829949 2.190828 3.939289 3.939907 2.512504 1.092386 3.437276 2.162068 3.911172 3.442221 4.693914 4.608861 3.808200 4.609383 4.694471 3.809334 3.593587 2.285149 2.285896 0.000000 5.710609 2.769434 2.185309 2.937024 2.936219 4.281687 3.431932 1.095696 3.879713 2.163029 3.438352 3.835414 2.311044 3.484722 2.309982 3.834738 3.483629 4.923075 4.718825 4.718452 4.355551 0.000000 4.965763 4.749655 3.459711 5.098469 5.098084 6.024387 3.914853 2.175215 3.405927 1.095551 2.171963 6.129847 4.561950 5.278689 4.561473 6.129488 5.278141 6.905090 6.226034 6.225786 5.006713 2.486578 0.000000 2.928882 5.516180 3.968717 6.196731 6.196847 6.289974 3.457004 3.453415 2.180145 2.194629 1.093549 7.280283 6.061554 6.096428 6.061632 7.280377 6.096718 7.355245 6.227236 6.227294 4.336950 4.347661 2.521731 0.000000 1.6573160 0.5550304 0.4587364 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4397 LenP2D= 15182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.63D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -847.989342956595 -848.061500674905 -0.072157718311 -848.258718857122 -0.197218182217 -848.256874685239 0.001844171883 -848.283220018585 -0.026345333346 -848.283481661287 -0.000261642702 -848.283500069423 -0.000018408135 -848.283503494456 -0.000003425033 -848.283573167644 -0.000069673187 -848.283573111576 0.000000056068 -848.283573315933 -0.000000204358 -848.283573426721 -0.000000110788 -848.283573430645 -0.000000003924 -848.283573430877 -0.000000000232 -848.283573430878 -0.000000000001 -848.283573430877 0.000000000001 -848.283573431 16 8.456110306420e+02 -3.351794417584e+03 9.789718165186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.96223290e-01 4.34375152e-01 2.09916273e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033649752 -0.033200576 0.000008651 0.011539117 -0.003838586 0.000005813 0.057107517 -0.022989226 0.000050304 0.000557102 0.002171704 0.003496880 0.000560432 0.002120459 -0.003538700 -0.001560303 -0.000058124 -0.000056578 -0.027247346 -0.016246692 -0.000010841 -0.014094791 0.028269657 0.000007677 0.019391866 0.025703779 -0.000017752 -0.000101199 0.010134983 0.000020048 -0.016829001 0.005125118 -0.000020008 0.005992492 -0.002592382 -0.001063235 -0.001423994 0.006533855 -0.000374850 -0.003030904 -0.002198432 0.004834593 -0.001429964 0.006562434 0.000382537 0.006001193 -0.002593102 0.001065965 -0.003011147 -0.002165206 -0.004819285 0.005616182 0.001874297 0.000010851 -0.003529956 -0.002819706 0.004623042 -0.003517997 -0.002800182 -0.004592162 0.005215588 -0.004250442 -0.000002423 0.006775308 0.002091504 -0.000015349 -0.003256719 0.005741986 -0.000002532 -0.006073725 -0.000577120 0.000007353 0.057107517 0.011907654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.296706152392 -848.296769066596 -0.000062914204 -848.296766596025 0.000002470571 -848.296769795920 -0.000003199895 -848.296915413501 -0.000145617581 -848.296915579484 -0.000000165983 -848.296915533767 0.000000045717 -848.296915604889 -0.000000071122 -848.296915607465 -0.000000002576 -848.296915607752 -0.000000000287 -848.296915607765 -0.000000000013 -848.296915607765 0.000000000000 -848.296915608 12 8.448456614243e+02 -3.323767829665e+03 9.654219799627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697571 -9.964481 -9.927113 -9.923472 -9.917041 -9.916673 -9.913868 -9.909510 -9.887604 -9.887600 -9.887586 -9.176611 -7.002254 -6.988707 -6.988386 -0.806725 -0.766504 -0.736772 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74383 1.22403 0.97457 1.01038 1.08624 0.93109 1.79253 1.79264 1.80243 0.22817 0.22816 0.22798 0.79249 0.79386 0.91227 0.77165 0.77893 0.98644 1.17439 0.81397 0.72587 0.51593 0.84277 0.86380 0.85532 0.05233 0.01173 0.00911 1.17446 0.81389 0.75783 0.41924 0.90379 0.91108 0.74490 -0.18439 -0.26363 0.20832 1.17428 0.81427 0.72579 0.70056 0.90537 0.91285 0.87802 0.20794 0.21355 0.16272 1.17428 0.81427 0.72578 0.70057 0.90534 0.91279 0.87812 0.20790 0.21343 0.16289 1.17426 0.81425 0.72337 0.71862 0.91997 0.86529 0.91941 0.24884 0.13605 0.22681 1.17434 0.81396 0.74797 0.56402 0.89641 0.95278 0.77971 -0.05961 0.24645 0.24618 1.17436 0.81405 0.75064 0.54232 0.92718 0.92377 0.76914 0.13746 0.12011 0.24913 1.17452 0.81389 0.74792 0.67343 0.85146 0.85107 0.82481 -0.02465 -0.05215 0.25316 1.17441 0.81411 0.75498 0.53003 0.91541 0.93603 0.75329 -0.02771 0.14086 0.24800 1.17437 0.81410 0.75237 0.53758 0.94763 0.89395 0.77714 0.15405 -0.02438 0.23408 0.51078 0.27914 0.51313 0.27134 0.51043 0.26496 0.51313 0.27136 0.51077 0.27914 0.51044 0.26496 0.51108 0.26893 0.51135 0.26975 0.51135 0.26973 0.51412 0.21219 0.51712 0.25081 0.51549 0.25526 0.51166 0.23145 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 Cl C C C C C C C C C C H H H H H H H H H H H H H -0.077686 0.134770 0.514501 -0.695358 -0.695377 -0.746861 -0.362213 -0.408169 -0.113459 -0.239405 -0.260889 0.210088 0.215532 0.224602 0.215508 0.210088 0.224606 0.219990 0.218903 0.218926 0.273693 0.232073 0.229247 0.256889 0.00000 8.88719277e-01 5.39510881e-01 2.98042874e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2589 1.3713 0.0008 2.6426 -74.4092 -70.4746 -77.0909 -5.4314 -0.0013 0.0011 -0.4177 3.5170 -3.0993 -5.4314 -0.0013 0.0011 52.1889 50.6117 0.0169 13.2954 28.5596 0.0137 16.4174 8.3432 0.0152 0.0026 -2234.9879 -764.9081 -262.9283 -161.4323 -0.1863 -108.1016 -0.0817 -0.1974 -0.1023 -508.4323 -439.4790 -185.6500 -0.0341 -0.0585 -33.0948 0 -848.2969156 4.44E-9 1.869E-4 -0.310522,2.6148088,-2.3042868,-4.0381279,-0.0009986,0.0008414 C01 [X(C10H13Cl1)] 0.8887193 0.5395109 0.000298 @ -0.000091149 -0.000054471 -0.000000193 -0.000071083 0.000037401 0.000001909 -0.000658414 0.000597371 -0.000003845 -0.000077994 -0.000051595 -0.000130760 -0.000074998 -0.000048908 0.000128924 0.000019853 -0.000047190 0.000002486 0.000679785 -0.000301731 0.000000447 0.000777033 -0.000517596 0.000000647 -0.000001637 0.000224365 0.000000231 -0.000283814 0.000121988 0.000000950 -0.000061872 -0.000169292 -0.000000613 -0.000023391 0.000020712 -0.000006898 -0.000002203 0.000080175 0.000019244 0.000001132 -0.000000286 0.000022329 -0.000000516 0.000078078 -0.000019136 -0.000023976 0.000020477 0.000006041 0.000000901 -0.000000569 -0.000022446 -0.000021903 -0.000014597 -0.000000513 0.000034195 -0.000044368 0.000010247 0.000031371 -0.000044526 -0.000010851 -0.000125772 0.000073780 0.000000154 -0.000048161 -0.000004557 0.000001281 -0.000006544 -0.000011175 0.000000314 0.000029157 0.000056513 0.000000050 155.56 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000138088 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.56 0 1 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14608.inp" -scrdir="/scratch/" chk=000138088-Freq.chk nprocshared=4 mem=3GB #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 000138088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000853 0.000223 0.010156 0.003858 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.060289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.2032745541 144 328 144 45 45 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 24 24 24 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 0 155.56 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382886 0.000000 4.121697 1.547684 0.000000 6.340142 1.559133 2.532559 0.000000 6.340714 1.559123 2.532603 2.544501 0.000000 5.391653 1.549600 2.573431 2.520066 2.520045 0.000000 2.790693 2.598198 1.419018 3.650088 3.650509 2.903415 0.000000 4.615022 2.574787 1.423962 3.090901 3.090533 3.902622 2.433617 0.000000 1.830918 3.883182 2.447020 4.796932 4.797296 4.310475 1.407814 2.784179 0.000000 4.101829 3.881882 2.470936 4.403299 4.403085 5.042624 2.819314 1.409475 2.410328 0.000000 2.794164 4.422640 2.875233 5.140703 5.140809 5.231767 2.468457 2.455682 1.404680 1.415308 0.000000 7.280808 2.199684 3.499233 1.106135 2.779811 2.742524 4.569885 4.111309 5.803428 5.463805 6.213850 0.000000 6.708401 2.219667 2.791214 1.104509 2.810151 3.501728 4.081332 2.800744 5.020907 4.073219 5.058162 1.786981 0.000000 6.057264 2.209051 2.794097 1.105282 3.516916 2.781099 3.601320 3.424031 4.664245 4.542265 5.091934 1.792538 1.786086 0.000000 6.708917 2.219675 2.791237 2.810207 1.104511 3.501724 4.081692 2.800302 5.021226 4.072944 5.058232 3.146585 2.624155 3.832258 0.000000 7.281337 2.199666 3.499258 2.779749 1.106135 2.742543 4.570240 4.110998 5.803743 5.463606 6.213932 2.555960 3.146430 3.796097 1.786967 0.000000 6.058352 2.209053 2.794227 3.516924 1.105280 2.781041 3.602109 3.423539 4.664959 4.541996 5.092202 3.796130 3.832236 4.380851 1.786077 1.792542 0.000000 6.480024 2.183866 3.522396 2.739682 2.739665 1.105151 4.001880 4.738673 5.409685 5.979943 6.284466 2.496527 3.755266 3.114201 3.755281 2.496549 3.114122 0.000000 5.062384 2.212602 2.858561 2.778416 3.505035 1.105704 2.854480 4.212929 4.183718 5.208022 5.219268 3.095546 3.811381 2.581500 4.385802 3.764167 3.811132 1.783278 0.000000 5.062874 2.212593 2.858571 3.505047 2.778393 1.105701 2.854843 4.212717 4.183993 5.207870 5.219318 3.764161 4.385790 3.811166 3.811346 3.095605 2.581435 1.783294 1.794373 0.000000 2.887383 2.829949 2.190829 3.939288 3.939907 2.512504 1.092386 3.437277 2.162068 3.911172 3.442221 4.693914 4.608861 3.808200 4.609384 4.694471 3.809334 3.593587 2.285149 2.285896 0.000000 5.710609 2.769434 2.185309 2.937024 2.936219 4.281687 3.431932 1.095696 3.879713 2.163030 3.438352 3.835413 2.311044 3.484722 2.309981 3.834738 3.483629 4.923074 4.718825 4.718452 4.355551 0.000000 4.965763 4.749655 3.459711 5.098469 5.098084 6.024387 3.914854 2.175215 3.405927 1.095551 2.171963 6.129847 4.561950 5.278689 4.561473 6.129489 5.278141 6.905089 6.226034 6.225787 5.006713 2.486579 0.000000 2.928882 5.516180 3.968718 6.196731 6.196847 6.289974 3.457004 3.453415 2.180145 2.194629 1.093549 7.280283 6.061554 6.096428 6.061632 7.280377 6.096719 7.355245 6.227237 6.227294 4.336951 4.347662 2.521731 0.000000 C10H13Cl 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 0 155.56 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6573163 0.5550304 0.4587364 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= 4656 NPrTT= 22847 LenC2= 4397 LenP2D= 15182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.63D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.036688053556 -848.101970169560 -0.065282116004 -848.278013654590 -0.176043485030 -848.273153866047 0.004859788542 -848.296000610279 -0.022846744231 -848.296923560726 -0.000922950447 -848.296936673245 -0.000013112519 -848.296944864879 -0.000008191634 -848.296925716874 0.000019148005 -848.296925638575 0.000000078299 -848.296925843496 -0.000000204921 -848.296925976219 -0.000000132723 -848.296925982413 -0.000000006193 -848.296925982480 -0.000000000068 -848.296925982511 -0.000000000031 -848.296925982508 0.000000000003 -848.296925983 16 8.448460781525e+02 -3.323769174973e+03 9.654228962836e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033373. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.39D+02 8.85D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 4.74D+01 1.30D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 3.41D-01 1.22D-01. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 1.61D-04 1.47D-03. 37 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 1.70D-08 1.23D-05. 7 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 3.71D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 9.17D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.639 3.450 119.955 0.000 0.000 70.572 259.273 16.166 229.995 -0.001 0.000 106.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT803.900S 2017-07-11T17:52:41.000+02:00 -100.69753 -9.96446 -9.92712 -9.92345 -9.91702 -9.91665 -9.91384 -9.90949 -9.88762 -9.88760 -9.88759 -9.17657 -7.00222 -6.98867 -6.98835 -0.80671 -0.76650 -0.73677 -0.67903 -0.66363 -0.62064 -0.61951 -0.56426 -0.54233 -0.49267 -0.46515 -0.42405 -0.41343 -0.40179 -0.39487 -0.38387 -0.37777 -0.35563 -0.34203 -0.33778 -0.33539 -0.32283 -0.32274 -0.29780 -0.29170 -0.28403 -0.27980 -0.26347 -0.23064 -0.21611 -0.04483 -0.04408 -0.01161 0.07217 0.08508 0.09975 0.11248 0.11563 0.11703 0.12710 0.14072 0.14462 0.15010 0.16074 0.16078 0.17179 0.17611 0.19300 0.20694 0.20922 0.21547 0.23253 0.24045 0.26023 0.26337 0.27251 0.28306 0.28344 0.29135 0.31001 0.31648 0.32623 0.35582 0.36070 0.36843 0.37504 0.38666 0.38740 0.39202 0.40184 0.40479 0.41636 0.42985 0.44197 0.45520 0.47434 0.48845 0.50038 0.50649 0.54672 0.56138 0.59243 0.62217 0.62754 0.64440 0.66359 0.67475 0.70110 0.76837 0.77328 0.81323 0.88073 0.89687 0.93064 0.94568 0.94818 0.96683 1.00631 1.03446 1.05786 1.08452 1.09012 1.12323 1.13554 1.14818 1.15234 1.16839 1.18137 1.25273 1.25421 1.27002 1.30603 1.43374 1.48283 5.88071 5.91280 5.91731 8.82121 22.30496 22.52050 22.54678 22.59891 22.62696 22.62967 22.65516 22.69536 22.70671 22.77990 217.72327 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 Cl C C C C C C C C C C H H H H H H H H H H H H H -0.077632 0.134412 0.514775 -0.695287 -0.695306 -0.746870 -0.362275 -0.408012 -0.113472 -0.239503 -0.260893 0.210080 0.215533 0.224592 0.215508 0.210080 0.224596 0.220011 0.218931 0.218955 0.273655 0.231994 0.229261 0.256868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C C C C C -0.077632 0.134412 0.514775 -0.045083 -0.045122 -0.088972 -0.088620 -0.176017 -0.113472 -0.010243 -0.004025 0.00000 9.56982400e-01 4.06151116e-01 1.06654442e-06 1.50639005e+02 3.45032226e+00 1.19955031e+02 -4.26082347e-04 -8.69115292e-05 7.05724930e+01 -12.2978 -0.0023 -0.0020 -0.0006 3.5093 10.4990 42.9055 123.7336 157.0728 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 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