Gaussian 09 GINC-KIMIK2073 CBGUSER 000068191 EM64L-G09RevD.01 1-Jun-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:5,6,11,9,10,7,8,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s7;s8;s9s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27813.inp" -scrdir="/scratch/" chk=000068191.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 000068191 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 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 4 3 4 5 6 7 8 12 13 14 15 16 17 18 19 9 20 10 21 11 22 11 23 24 1.7859 1.5399 1.5541 1.5487 1.5487 1.3714 1.3713 1.0957 1.0947 1.0968 1.0955 1.0966 1.0968 1.0953 1.0971 1.3949 1.0844 1.3949 1.0822 1.3947 1.0862 1.3949 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 9 3 3 10 7 7 11 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 2 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 111.2813 108.3732 113.9084 107.9153 108.7606 106.325 118.2453 118.2519 123.5028 113.407 106.6751 106.6678 110.636 112.1319 106.9417 111.2007 112.5737 111.0141 107.4875 107.5741 106.7324 111.7347 112.8554 110.6111 108.1801 106.5581 106.5708 118.2528 123.0627 118.6843 118.2396 124.8297 116.9307 119.9997 120.0152 119.9851 120.0085 120.0507 119.9407 119.9966 119.9999 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 3 3 21 21 7 7 22 22 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 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 -58.5011 121.4684 60.003 -120.0275 178.1168 -1.9137 -60.2469 179.9426 60.6476 -179.0258 61.1637 -58.1313 66.0264 -53.7841 -173.0791 56.8018 -63.8825 176.5334 177.4194 56.735 -62.8491 -66.0362 173.2794 53.6954 -61.3727 60.804 -179.9087 173.8865 -63.9368 55.3505 57.91 -179.9134 -60.626 179.9864 0.1605 0.0186 -179.8073 -179.9828 0.0037 -0.015 179.9715 -0.0148 -179.9586 179.8189 -0.1249 0.0076 179.9905 -179.98 0.0029 0.0083 -179.9833 179.9521 -0.0394 -0.0046 179.9869 -179.9875 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4463 LenP2D= 15468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.53D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00232 0.00477 0.00589 0.01586 0.02144 0.02156 0.02157 0.02158 0.02220 0.02266 0.02341 0.02377 0.03996 0.04771 0.05294 0.05345 0.05513 0.05594 0.05631 0.05989 0.06480 0.13170 0.14339 0.15628 0.15696 0.15909 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16018 0.16212 0.16386 0.16760 0.19499 0.21578 0.22006 0.22157 0.23350 0.26212 0.27721 0.28130 0.29483 0.32474 0.33937 0.34028 0.34038 0.34097 0.34141 0.34288 0.34425 0.34632 0.35249 0.35255 0.35311 0.35359 0.36390 0.42478 0.43707 0.45353 0.46585 0.50467 0.51060 RFO step: Lambda=-1.41715273D-07. 1 2 0.00120083 0.00000068 0.00000058 0.00000004 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 3.58098 2.92551 2.92649 2.95762 2.92560 2.68680 2.67762 2.08205 2.07957 2.08653 2.08730 2.09051 2.08762 2.08463 2.08942 2.66602 2.07340 2.67281 2.06679 2.67261 2.07116 2.66746 2.07130 2.07054 1.92950 1.90838 1.97378 1.84693 1.91452 1.88588 2.09292 2.13469 2.05558 1.97202 1.82906 1.82358 1.94178 1.96161 1.92825 1.91234 1.95928 1.93241 1.88002 1.88916 1.88857 1.93597 1.94904 1.91666 1.90021 1.88150 1.87832 2.11790 2.09659 2.06870 2.11430 2.09548 2.07337 2.09745 2.09044 2.09530 2.10128 2.08761 2.09428 2.07984 2.10087 2.10247 -1.04374 2.09952 0.98287 -2.15705 3.08499 -0.05493 -1.14120 3.09014 0.91732 3.07748 1.02564 -1.14719 1.04715 -1.00470 3.10567 1.04267 -1.04536 3.12513 3.12118 1.03315 -1.07955 -1.11235 3.08280 0.97011 -1.04956 1.07347 -3.12749 3.07094 -1.08922 0.99300 1.06534 -3.09482 -1.01260 -3.13894 0.00250 0.00106 -3.14068 3.13604 -0.01471 -0.00392 3.12852 0.00232 -3.13890 -3.13913 0.00283 0.00344 3.13862 -3.12911 0.00607 -0.00284 -3.14144 3.13838 -0.00022 0.00002 3.13861 -3.13515 0.00344 0.00002 0.00000 0.00003 0.00004 -0.00005 0.00008 0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00005 -0.00001 0.00004 -0.00001 0.00010 -0.00005 -0.00005 0.00005 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00030 0.00012 0.00007 -0.00002 0.00015 0.00005 -0.00007 -0.00007 0.00000 -0.00007 -0.00006 -0.00002 -0.00005 -0.00005 -0.00016 0.00004 -0.00016 0.00005 0.00001 -0.00003 -0.00005 -0.00003 -0.00003 0.00006 0.00004 -0.00020 -0.00006 0.00009 0.00008 0.00017 0.00004 -0.00020 0.00006 -0.00004 -0.00017 -0.00001 -0.00002 0.00018 0.00006 -0.00005 -0.00002 -0.00004 -0.00006 0.00011 -0.00005 -0.00006 0.00009 0.00007 -0.00004 0.00000 0.00008 -0.00011 0.00002 0.00011 -0.00025 0.00014 0.00004 -0.00008 0.00004 0.00004 -0.00011 0.00007 -0.00007 0.00004 0.00003 0.00135 0.00146 0.00133 0.00145 0.00134 0.00145 0.00124 0.00127 0.00105 0.00120 0.00122 0.00101 0.00109 0.00112 0.00090 -0.00028 -0.00024 -0.00033 -0.00022 -0.00018 -0.00028 -0.00011 -0.00007 -0.00016 0.00048 0.00048 0.00050 0.00048 0.00048 0.00050 0.00046 0.00046 0.00048 0.00019 0.00026 0.00008 0.00016 -0.00022 -0.00024 -0.00011 -0.00013 0.00002 0.00001 -0.00005 -0.00006 0.00004 0.00007 0.00007 0.00010 -0.00009 -0.00010 -0.00009 -0.00009 0.00006 0.00007 0.00003 0.00004 -0.00011 0.00033 -0.00008 0.00001 -0.00014 0.00001 0.00005 0.00009 0.00004 0.00001 0.00003 0.00006 0.00002 0.00004 0.00006 0.00008 0.00001 0.00006 0.00003 -0.00001 0.00003 0.00004 0.00002 0.00005 -0.00018 0.00027 -0.00018 0.00016 -0.00005 0.00000 0.00010 -0.00008 -0.00003 0.00005 0.00009 0.00003 0.00006 -0.00015 -0.00008 -0.00003 0.00008 0.00003 0.00001 0.00004 -0.00013 -0.00010 -0.00006 -0.00004 -0.00003 0.00016 0.00009 0.00004 0.00002 -0.00006 0.00002 -0.00005 0.00003 -0.00006 0.00004 0.00002 -0.00005 0.00008 -0.00003 0.00007 -0.00002 -0.00005 -0.00011 -0.00046 0.00015 -0.00021 0.00022 -0.00013 0.00038 0.00019 0.00036 0.00006 -0.00014 0.00003 -0.00001 -0.00020 -0.00003 -0.00043 -0.00047 -0.00038 -0.00041 -0.00045 -0.00036 -0.00038 -0.00042 -0.00033 -0.00032 -0.00048 -0.00043 0.00007 -0.00008 -0.00003 -0.00010 -0.00025 -0.00020 -0.00033 -0.00043 0.00001 -0.00009 0.00033 0.00040 -0.00002 0.00005 -0.00003 -0.00006 0.00008 0.00004 0.00004 -0.00001 -0.00003 -0.00008 0.00005 0.00011 0.00008 0.00014 -0.00005 -0.00011 0.00000 -0.00007 0.00005 0.00003 0.00004 0.00008 -0.00016 0.00016 0.00010 0.00002 -0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00008 0.00004 -0.00009 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00012 0.00031 -0.00038 0.00010 0.00004 0.00008 0.00027 -0.00004 -0.00023 0.00011 0.00005 -0.00014 0.00004 -0.00016 0.00010 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00016 -0.00012 0.00005 0.00003 0.00012 0.00009 0.00012 -0.00009 -0.00003 0.00014 -0.00030 0.00017 -0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00125 0.00100 0.00148 0.00124 0.00156 0.00131 0.00162 0.00145 0.00141 0.00126 0.00109 0.00104 0.00109 0.00092 0.00087 -0.00071 -0.00071 -0.00071 -0.00063 -0.00063 -0.00063 -0.00049 -0.00049 -0.00049 0.00015 0.00000 0.00007 0.00055 0.00040 0.00047 0.00036 0.00021 0.00028 -0.00014 -0.00017 0.00009 0.00007 0.00011 0.00015 -0.00013 -0.00009 -0.00001 -0.00005 0.00002 -0.00002 0.00008 0.00006 0.00004 0.00002 -0.00005 0.00001 -0.00001 0.00005 0.00001 -0.00004 0.00003 -0.00003 3.58103 2.92554 2.92653 2.95770 2.92544 2.68696 2.67772 2.08207 2.07954 2.08654 2.08726 2.09050 2.08761 2.08461 2.08943 2.66594 2.07345 2.67272 2.06686 2.67261 2.07115 2.66744 2.07130 2.07056 1.92938 1.90869 1.97340 1.84703 1.91456 1.88596 2.09319 2.13465 2.05535 1.97214 1.82911 1.82344 1.94182 1.96144 1.92835 1.91237 1.95931 1.93242 1.87999 1.88914 1.88855 1.93581 1.94892 1.91671 1.90024 1.88162 1.87842 2.11803 2.09650 2.06866 2.11444 2.09518 2.07353 2.09743 2.09040 2.09535 2.10128 2.08757 2.09432 2.07984 2.10089 2.10245 -1.04249 2.10053 0.98436 -2.15581 3.08655 -0.05361 -1.13958 3.09160 0.91873 3.07874 1.02673 -1.14614 1.04823 -1.00378 3.10654 1.04196 -1.04607 3.12442 3.12055 1.03252 -1.08018 -1.11284 3.08231 0.96961 -1.04940 1.07347 -3.12742 3.07149 -1.08882 0.99347 1.06570 -3.09461 -1.01232 -3.13908 0.00234 0.00115 -3.14062 3.13615 -0.01455 -0.00405 3.12844 0.00231 -3.13895 -3.13911 0.00281 0.00352 3.13869 -3.12908 0.00610 -0.00289 -3.14143 3.13837 -0.00017 0.00003 3.13856 -3.13512 0.00341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000023 0.004448 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.144730e-07 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 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 4 3 4 5 6 7 8 12 13 14 15 16 17 18 19 9 20 10 21 11 22 11 23 24 1.895 1.5481 1.5486 1.5651 1.5482 1.4218 1.4169 1.1018 1.1005 1.1041 1.1046 1.1062 1.1047 1.1031 1.1057 1.4108 1.0972 1.4144 1.0937 1.4143 1.096 1.4116 1.0961 1.0957 -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 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 1 1 1 2 2 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 9 3 3 10 7 7 11 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 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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 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 20 20 3 3 21 21 7 7 22 22 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 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 -59.8018 120.2939 56.3145 -123.5897 176.7571 -3.1472 -65.3859 177.0521 52.5585 176.3267 58.7647 -65.7289 59.9971 -57.5649 177.9415 59.7405 -59.8947 179.0566 178.8305 59.1953 -61.8534 -63.7331 176.6317 55.583 -60.1351 61.5053 -179.1919 175.9518 -62.4078 56.895 61.0392 -177.3204 -58.0176 -179.8481 0.1435 0.0605 -179.9479 179.6818 -0.8427 -0.2244 179.2511 0.1327 -179.846 -179.859 0.1623 0.197 179.83 -179.285 0.348 -0.1629 -179.991 179.8157 -0.0124 0.0009 179.8289 -179.6307 -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|-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:5,6,11,9,10,7,8,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s7;s8;s9s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.794611 0.000000 3.221361 1.539899 0.000000 1.785938 1.554064 2.554122 0.000000 4.146690 1.548745 2.504669 2.508878 0.000000 3.241947 1.548732 2.589002 2.522267 2.479032 0.000000 3.772961 2.500134 1.371357 3.050735 3.001822 3.849160 0.000000 3.799958 2.500169 1.371296 3.600223 3.544512 2.824664 2.416008 0.000000 4.739597 3.781969 2.374297 4.351109 4.292541 4.961877 1.394882 2.789868 0.000000 4.760989 3.781891 2.374092 4.752437 4.688050 4.216932 2.789567 1.394894 2.415891 0.000000 5.165201 4.281288 2.741390 5.056808 4.990953 5.109189 2.415872 2.416177 1.394731 1.394947 0.000000 2.348039 2.194548 3.506982 1.095744 2.757839 2.714872 4.064233 4.488424 5.403687 5.729459 6.111796 0.000000 2.347211 2.212525 2.835180 1.094682 2.754932 3.493591 2.807332 4.074647 4.078156 5.035039 5.036495 1.760125 0.000000 4.978358 2.197791 2.730127 3.482322 1.096833 2.772724 3.284260 3.477778 4.366743 4.514037 4.885079 3.781928 3.765261 0.000000 4.440394 2.213921 2.807645 2.749250 1.095537 3.464246 2.773379 4.043336 4.036957 4.995295 4.992775 3.084914 2.541006 1.767884 0.000000 4.460845 2.195282 3.473086 2.776608 1.096621 2.665885 4.035746 4.438995 5.362217 5.671872 6.057650 2.573355 3.122853 1.769736 1.759131 0.000000 4.260503 2.204462 2.880383 3.494326 2.711338 1.096818 4.165033 2.811530 5.134852 4.113849 5.114235 3.716182 4.363990 2.551250 3.762865 2.959935 0.000000 2.881673 2.217236 2.892277 2.828347 3.469000 1.095345 4.196302 2.790802 5.161219 4.100902 5.122761 3.103053 3.863825 3.786693 4.365159 3.701036 1.775519 0.000000 3.572511 2.190547 3.532159 2.725724 2.717442 1.097113 4.675298 3.914888 5.892215 5.309025 6.154855 2.457400 3.718497 3.142685 3.707014 2.440008 1.758561 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0.00229 -0.00067 0.00064 -0.00129 0.00304 0.02720 0.29389 -0.23480 0.33763 0.53187 0.00985 0.21783 -0.03660 -0.44916 0.11798 -0.52410 -0.02025 -0.19304 -0.38884 0.24692 -0.52195 0.04709 0.26550 0.45264 -0.51284 -0.92221 0.41211 -0.22872 -0.07327 -0.22197 0.34280 -0.15030 0.06262 0.64268 -0.32225 0.96267 -0.81809 1.73575 -1.36144 0.57507 1.32772 -0.57162 -0.78614 -0.23677 0.16938 1.09427 0.85730 -0.00071 0.26452 0.09886 -0.10005 -0.18446 -0.33007 -0.24237 2.02690 -3.07914 0.90205 -0.38750 0.07377 -0.34757 -0.32830 0.76864 0.21502 0.12537 0.06489 0.01094 -0.83023 0.18792 0.55671 -0.02559 0.19815 -0.49731 -0.91293 0.29696 -0.20980 -1.03373 0.13061 2.04620 0.90453 -0.25310 2.65325 -0.43049 1.62211 -0.39444 1.55005 -1.54712 -1.90853 0.04149 0.00986 -0.06333 0.06118 -0.08944 0.08432 -0.01933 -0.10988 -0.04076 0.00324 -0.00856 0.04389 -0.08174 -0.02850 0.01196 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 1.22407 0.97370 1.01194 1.08037 0.92155 1.80280 1.78950 1.79643 0.22755 0.22835 0.22790 0.92165 0.75533 0.84236 0.96153 0.69089 0.82003 1.17438 0.81392 0.72650 0.49928 0.86450 0.83947 0.86699 0.03953 -0.01222 0.02322 1.17434 0.81385 0.75703 0.35830 0.89972 0.78435 0.93653 -0.13894 0.16958 -0.27704 1.17437 0.81403 0.72861 0.79718 0.95379 0.79480 0.88285 0.25500 0.08807 0.18577 1.17424 0.81424 0.72592 0.70102 0.92575 0.88781 0.90118 0.22072 0.17948 0.18990 1.17423 0.81422 0.72344 0.71435 0.91148 0.92272 0.88501 0.23915 0.22060 0.15881 1.17429 0.81400 0.75096 0.51218 0.93248 0.78937 0.93868 0.07992 0.22326 0.17998 1.17430 0.81397 0.75120 0.54218 0.93130 0.78167 0.94281 0.03369 0.24297 0.19092 1.17438 0.81407 0.75471 0.52288 0.92744 0.76544 0.93242 0.03520 0.23902 0.10791 1.17438 0.81405 0.75488 0.52053 0.92988 0.76233 0.93221 0.04494 0.22546 0.10595 1.17437 0.81413 0.75523 0.51435 0.94037 0.77414 0.91377 0.15106 0.23079 -0.02368 0.51469 0.21913 0.51671 0.21747 0.51195 0.25094 0.51668 0.26524 0.51487 0.27152 0.51439 0.26262 0.51323 0.24476 0.51497 0.26524 0.52275 0.23968 0.52294 0.21638 0.52156 0.24943 0.52166 0.24876 0.52070 0.24716 -0.2298 -1.9165 -0.9219 2.1391 -68.3567 -80.4565 -67.9699 4.7027 2.4142 -2.8701 3.9043 -8.1955 4.2912 4.7027 2.4142 -2.8701 66.0146 -47.2287 -7.9177 21.6637 -14.6229 -6.1244 24.1852 -10.1429 -2.2767 -0.0743 -1507.1739 -700.1963 -474.8014 98.5997 28.9555 80.5557 -10.5369 17.7507 -24.7477 -419.5502 -339.2899 -201.2361 -16.9478 4.4541 19.8426 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:5,6,11,9,10,7,8,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s7;s8;s9s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877746 0.000000 3.325560 1.548113 0.000000 1.894975 1.548634 2.545239 0.000000 4.234045 1.565106 2.539926 2.483839 0.000000 3.243977 1.548159 2.583267 2.531992 2.519546 0.000000 3.982007 2.571692 1.421792 3.109419 3.063420 3.905856 0.000000 3.900754 2.597920 1.416934 3.661447 3.680456 2.922244 2.430404 0.000000 4.967671 3.880425 2.469578 4.427493 4.384659 5.050948 1.410798 2.816456 0.000000 4.905461 3.898818 2.465966 4.834257 4.837332 4.334638 2.811355 1.414389 2.436903 0.000000 5.374245 4.409195 2.861332 5.154060 5.131766 5.231554 2.448746 2.452195 1.414283 1.411557 0.000000 2.423075 2.202113 3.512324 1.101774 2.712525 2.770073 4.117933 4.588816 5.476471 5.842089 6.221844 0.000000 2.417647 2.215327 2.765854 1.100459 2.788733 3.510281 2.784012 4.041143 4.049222 5.001647 5.013942 1.809247 0.000000 5.059893 2.196890 2.770496 3.458047 1.104142 2.779267 3.348094 3.620226 4.475146 4.682032 5.046834 3.739890 3.793340 0.000000 4.557217 2.231422 2.812827 2.737232 1.104551 3.504773 2.787510 4.122648 4.069801 5.080715 5.068392 3.054610 2.586201 1.783663 0.000000 4.503920 2.213239 3.510540 2.737574 1.106249 2.729624 4.101700 4.592886 5.457428 5.837426 6.207541 2.499597 3.172352 1.790970 1.790921 0.000000 4.264630 2.199707 2.851439 3.502315 2.772310 1.104719 4.186448 2.878060 5.188071 4.201284 5.201439 3.775658 4.376817 2.574569 3.809961 3.071441 0.000000 2.808952 2.207958 2.872837 2.815994 3.502746 1.103138 4.236026 2.864714 5.237449 4.205082 5.232886 3.149725 3.823637 3.805779 4.388846 3.750895 1.796038 0.000000 3.566405 2.186301 3.531843 2.743832 2.730409 1.105672 4.739663 4.020542 5.985785 5.434350 6.283032 2.520847 3.777285 3.112989 3.744217 2.473053 1.785994 1.782651 0.000000 4.134464 2.772520 2.188890 2.958607 2.887629 4.285704 1.097197 3.432682 2.161646 3.908322 3.432335 3.838785 2.323357 3.383253 2.260075 3.816418 4.686769 4.747796 4.923935 0.000000 3.984999 2.815640 2.180937 3.926326 3.976951 2.519710 3.429722 1.093698 3.909906 2.164927 3.433063 4.696110 4.552283 3.858693 4.652861 4.716501 2.333238 2.256997 3.602587 4.350380 0.000000 5.707137 4.745628 3.457036 5.120350 5.065003 6.029156 2.174218 3.912422 1.096010 3.433076 2.180350 6.136007 4.541207 5.192010 4.539728 6.112469 6.198243 6.257203 6.906072 2.479076 5.005895 0.000000 5.608824 4.772416 3.452456 5.738052 5.753483 4.936363 3.907393 2.175758 3.433181 1.096083 2.177328 6.709616 5.998270 5.508808 6.091369 6.709697 4.680743 4.666054 6.038972 5.004394 2.482802 4.343650 0.000000 6.327397 5.504855 3.957014 6.212026 6.187783 6.295119 3.443166 3.446941 2.183500 2.182018 1.095682 7.290033 6.014241 6.051946 6.069301 7.273903 6.215916 6.248199 7.358736 4.335373 4.337156 2.517124 2.514974 0.000000 1.3347603 0.6638321 0.5957235 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= 142 142 142 142 142 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 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= 4447 LenP2D= 15357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.20D-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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.056599365178 -848.132636444516 -0.076037079338 -848.275517601360 -0.142881156844 -848.273471871326 0.002045730035 -848.281813795543 -0.008341924218 -848.283124365774 -0.001310570231 -848.283142597885 -0.000018232111 -848.283143767551 -0.000001169666 -848.283095823761 0.000047943791 -848.283095972162 -0.000000148401 -848.283095895560 0.000000076602 -848.283096077454 -0.000000181894 -848.283096079430 -0.000000001975 -848.283096079509 -0.000000000080 -848.283096079508 0.000000000001 -848.283096079521 -0.000000000013 -848.283096080 16 8.455496186858e+02 -3.382312348451e+03 9.945051001982e+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. -9.04278678e-02 -7.54001659e-01 -3.62694491e-01 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 0.004995923 0.030212555 0.021693943 -0.009312262 -0.004260111 0.001435693 -0.064755346 -0.008942319 0.006657771 -0.003979074 -0.027097297 -0.018485233 -0.004042171 0.000210890 -0.005166640 0.000696516 0.002257464 0.000726148 0.021733940 0.007776894 -0.020165917 0.025393993 -0.000773677 0.021867633 0.006150539 0.003552356 -0.012774307 0.009764947 -0.000895638 0.009454038 0.013924384 0.001833101 0.001865862 -0.004631889 -0.003384830 0.001265803 0.004506180 -0.000205331 -0.004327027 0.003317083 -0.002600791 0.002730994 0.003270005 0.001764356 -0.005834695 -0.006998659 -0.001345576 0.000673667 0.003628151 -0.004272379 0.000761136 0.001795239 0.004892401 0.003137249 -0.005627401 -0.000206181 -0.003161054 -0.005900813 0.000051740 -0.004726179 -0.008374061 -0.001208803 0.002094361 0.003834083 0.001811510 -0.005457510 0.003876277 -0.000359996 0.005663801 0.006734417 0.001189658 0.000070463 0.064755346 0.011914281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.296386260994 -848.296413038307 -0.000026777314 -848.296413033812 0.000000004495 -848.296413151193 -0.000000117380 -848.296413178127 -0.000000026934 -848.296413180138 -0.000000002011 -848.296413180220 -0.000000000082 -848.296413180223 -0.000000000004 -848.296413180229 -0.000000000006 -848.296413180 9 8.448283924446e+02 -3.354827088109e+03 9.811963252534e+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. (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 -100.677258 -9.952369 -9.936067 -9.915312 -9.905501 -9.904372 -9.904078 -9.903966 -9.901678 -9.897692 -9.887924 -9.155976 -6.981601 -6.968279 -6.967890 -0.789437 -0.763101 -0.724336 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2.415815 2.023190 1.621384 1.835461 1.968165 1.921540 2.301921 2.222429 3.063352 2.684274 2.461606 2.145850 2.452100 2.784289 2.933202 3.051331 2.491871 3.082109 2.929948 3.016108 3.026513 3.018674 3.136851 3.177313 2.924361 3.033401 2.945901 2.696665 2.680765 2.657931 2.623498 2.626871 2.591841 2.980647 2.594693 2.654454 2.916413 2.769046 3.042514 2.938701 16.520566 16.550703 16.542027 34.776724 57.408606 57.406726 57.406251 57.400280 57.398272 57.396802 57.399943 57.395167 57.388958 57.381881 561.752492 8.448283924446D+02 PT886S Thu Jun 1 15:31:30 2017 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 -0.019743 0.164442 0.522273 -0.674477 -0.720264 -0.764008 -0.395126 -0.405017 -0.273488 -0.264605 -0.244532 0.266180 0.265820 0.237105 0.218076 0.213612 0.222991 0.242005 0.219787 0.237561 0.260677 0.229005 0.229581 0.232142 0.00000 -9.90437 -9.90408 -9.90397 -9.90168 -9.89769 -9.88792 -9.15598 -6.98160 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22.32152 22.51523 22.55887 22.58097 22.60429 22.63041 22.65745 22.68890 22.70395 22.78361 217.58240 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 -100.67726 -9.95237 -9.93607 -9.91531 -9.90550 -9.90437 -9.90408 -9.90397 -9.90168 -9.89769 -9.88792 -9.15598 -6.98160 -6.96828 -6.96789 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-0.12708 -0.05758 0.43495 0.01207 -0.49993 0.03138 -0.21095 0.10970 0.72765 0.80524 0.64934 -0.03917 -0.12585 -0.08946 0.33017 0.27777 0.08683 0.35819 -0.00644 0.48212 -1.60893 1.82340 -0.38670 0.27007 -1.53698 0.46140 -0.18276 0.38387 0.16356 0.66696 0.89811 -0.14230 -0.29497 -0.04007 0.21326 0.18211 -0.01849 0.61904 -1.53083 -3.05671 -1.55631 0.55398 -0.55972 -0.32099 0.10275 0.61296 -0.15447 -0.09627 0.16830 0.24698 -0.76853 0.44409 0.39576 -0.00763 0.21773 0.68737 0.74133 0.18267 -0.12662 -0.83812 1.55052 -1.18006 -1.51121 -1.15493 2.08853 -0.39441 1.30706 0.24797 -1.82660 -1.33951 -1.93945 0.03664 -0.00230 -0.04241 0.04958 -0.09347 0.08694 -0.00784 -0.08788 -0.03792 -0.01266 0.01529 0.02123 -0.07772 -0.03914 0.00953 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 0.74383 1.22404 0.97400 1.01210 1.08083 0.92806 1.80285 1.78972 1.79492 0.22786 0.22883 0.22839 0.91859 0.75180 0.81851 0.98471 0.74359 0.82307 1.17439 0.81394 0.72690 0.50952 0.85764 0.83775 0.86970 0.04695 -0.01059 0.03728 1.17443 0.81392 0.75436 0.41879 0.88665 0.76839 0.91403 -0.14511 0.17901 -0.27425 1.17452 0.81399 0.73275 0.79991 0.95325 0.77214 0.84195 0.23971 0.09901 0.17933 1.17428 0.81426 0.72497 0.70817 0.92128 0.88213 0.89361 0.21333 0.17929 0.18318 1.17424 0.81425 0.72244 0.71760 0.90836 0.92222 0.87892 0.22676 0.21894 0.15083 1.17437 0.81404 0.75085 0.54207 0.91941 0.77615 0.92241 0.08178 0.23847 0.16703 1.17438 0.81401 0.75115 0.57147 0.91803 0.76853 0.92832 0.04284 0.25223 0.18415 1.17441 0.81412 0.75418 0.53285 0.91571 0.76300 0.92629 0.03590 0.24281 0.09895 1.17441 0.81411 0.75450 0.52976 0.91606 0.76056 0.92742 0.04023 0.23226 0.09160 1.17442 0.81416 0.75506 0.53476 0.93285 0.76480 0.90615 0.14468 0.23630 -0.02182 0.51133 0.22990 0.51299 0.22267 0.50864 0.25544 0.51247 0.27144 0.51047 0.27934 0.51085 0.27029 0.50876 0.24932 0.51106 0.27610 0.51843 0.26498 0.51880 0.23526 0.51656 0.25990 0.51638 0.25987 0.51600 0.25550 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 -0.075715 0.136513 0.509773 -0.606557 -0.694499 -0.734566 -0.386576 -0.405121 -0.258230 -0.240900 -0.241365 0.258769 0.264345 0.235917 0.216086 0.210195 0.218853 0.241920 0.212845 0.216589 0.245936 0.223537 0.223754 0.228499 0.00000 -5.42785154e-02 -8.44870524e-01 -4.56304073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1380 -2.1474 -1.1598 2.4445 -68.2989 -81.3164 -68.1546 5.7458 2.9638 -2.9518 4.2911 -8.7264 4.4353 5.7458 2.9638 -2.9518 72.8406 -48.2392 -12.9872 23.2658 -16.4957 -9.3763 26.0153 -9.9602 -4.8186 0.5834 -1599.8989 -709.1144 -497.7874 114.6216 44.9293 88.4787 -27.7078 27.7937 -38.8929 -443.5163 -358.8943 -206.6892 -22.6842 9.0378 22.1782 0 -848.2964132 3.797E-9 3.431E-5 3.1903257,-6.4878754,3.2975497,4.2718417,2.2034915,-2.1946024 C01 [X(C10H13Cl1)] -0.0542785 -0.8448705 -0.4563041 @ 0.000009219 0.000030436 -0.000009389 -0.000039847 -0.000053425 -0.000008023 -0.000145558 -0.000027038 0.000043103 -0.000001334 0.000023675 -0.000005329 -0.000019912 -0.000005677 -0.000024170 0.000026282 0.000007901 0.000002667 0.000141430 0.000045400 -0.000006619 0.000144279 0.000030865 0.000016239 -0.000024843 0.000005061 -0.000007849 -0.000036728 -0.000006827 0.000001533 -0.000014798 -0.000007602 0.000006537 -0.000001124 0.000002287 0.000005711 0.000015439 -0.000003594 0.000014119 0.000001489 -0.000004022 -0.000012463 -0.000017708 -0.000012752 0.000014476 0.000011528 -0.000001591 -0.000006469 0.000021880 0.000005471 -0.000016594 -0.000003705 -0.000006348 -0.000019017 0.000000298 0.000005179 -0.000008302 -0.000001206 0.000000981 -0.000008225 -0.000053142 -0.000017150 0.000006539 -0.000005147 -0.000002820 0.000006589 -0.000010775 -0.000007094 0.000003368 0.000003983 -0.000001316 0.000011567 155.56 AuxInfo=1/0/N:5,6,11,9,10,7,8,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s7;s8;s9s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000068191 EM64L-G09RevD.01 1-Jun-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:5,6,11,9,10,7,8,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s7;s8;s9s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28350.inp" -scrdir="/scratch/" chk=000068191-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 000068191 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| 0.000372 0.000071 0.056037 0.019088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.967750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.5059608430 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:5,6,11,9,10,7,8,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s7;s8;s9s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877745 0.000000 3.325560 1.548113 0.000000 1.894975 1.548634 2.545238 0.000000 4.234046 1.565106 2.539925 2.483839 0.000000 3.243977 1.548159 2.583267 2.531992 2.519546 0.000000 3.982007 2.571693 1.421793 3.109420 3.063420 3.905857 0.000000 3.900754 2.597920 1.416934 3.661447 3.680456 2.922245 2.430404 0.000000 4.967671 3.880424 2.469578 4.427493 4.384659 5.050948 1.410797 2.816455 0.000000 4.905460 3.898818 2.465966 4.834256 4.837331 4.334638 2.811355 1.414388 2.436903 0.000000 5.374245 4.409195 2.861332 5.154059 5.131765 5.231554 2.448746 2.452194 1.414282 1.411557 0.000000 2.423075 2.202113 3.512324 1.101774 2.712525 2.770074 4.117934 4.588816 5.476471 5.842089 6.221844 0.000000 2.417647 2.215327 2.765854 1.100459 2.788733 3.510281 2.784013 4.041144 4.049222 5.001647 5.013942 1.809247 0.000000 5.059893 2.196890 2.770495 3.458047 1.104141 2.779267 3.348093 3.620226 4.475146 4.682031 5.046834 3.739890 3.793339 0.000000 4.557217 2.231422 2.812826 2.737232 1.104551 3.504772 2.787510 4.122648 4.069801 5.080714 5.068391 3.054610 2.586201 1.783662 0.000000 4.503921 2.213239 3.510540 2.737574 1.106250 2.729623 4.101700 4.592887 5.457428 5.837425 6.207541 2.499598 3.172353 1.790970 1.790921 0.000000 4.264629 2.199707 2.851439 3.502315 2.772309 1.104719 4.186448 2.878060 5.188071 4.201284 5.201439 3.775658 4.376817 2.574569 3.809960 3.071440 0.000000 2.808951 2.207958 2.872837 2.815994 3.502746 1.103139 4.236027 2.864715 5.237449 4.205082 5.232886 3.149725 3.823637 3.805779 4.388846 3.750895 1.796039 0.000000 3.566405 2.186301 3.531843 2.743832 2.730409 1.105671 4.739663 4.020542 5.985784 5.434349 6.283032 2.520848 3.777286 3.112989 3.744217 2.473053 1.785994 1.782651 0.000000 4.134465 2.772519 2.188890 2.958606 2.887629 4.285704 1.097198 3.432683 2.161646 3.908322 3.432335 3.838784 2.323357 3.383252 2.260075 3.816418 4.686769 4.747796 4.923935 0.000000 3.984999 2.815640 2.180937 3.926326 3.976951 2.519711 3.429723 1.093699 3.909906 2.164928 3.433064 4.696110 4.552283 3.858694 4.652861 4.716501 2.333238 2.256997 3.602587 4.350380 0.000000 5.707137 4.745628 3.457037 5.120350 5.065003 6.029156 2.174217 3.912422 1.096010 3.433075 2.180350 6.136007 4.541208 5.192009 4.539728 6.112469 6.198243 6.257204 6.906072 2.479077 5.005895 0.000000 5.608824 4.772416 3.452456 5.738052 5.753482 4.936363 3.907393 2.175757 3.433180 1.096083 2.177328 6.709616 5.998270 5.508807 6.091369 6.709697 4.680742 4.666054 6.038972 5.004394 2.482802 4.343649 0.000000 6.327397 5.504854 3.957014 6.212025 6.187783 6.295119 3.443165 3.446940 2.183500 2.182018 1.095682 7.290032 6.014241 6.051945 6.069301 7.273902 6.215916 6.248199 7.358735 4.335374 4.337156 2.517124 2.514974 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:5,6,11,9,10,7,8,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s7;s8;s9s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3347603 0.6638321 0.5957235 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= 4447 LenP2D= 15357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.20D-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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.088278092171 -848.156216052967 -0.067937960796 -848.289573775491 -0.133357722523 -848.288888948848 0.000684826643 -848.295183773474 -0.006294824626 -848.296443468883 -0.001259695408 -848.296475483348 -0.000032014465 -848.296478372788 -0.000002889440 -848.296411447102 0.000066925686 -848.296411624137 -0.000000177035 -848.296411582276 0.000000041860 -848.296411675784 -0.000000093507 -848.296411678742 -0.000000002959 -848.296411679066 -0.000000000323 -848.296411679087 -0.000000000021 -848.296411679089 -0.000000000003 -848.296411679 16 8.448284292402e+02 -3.354827146210e+03 9.811963444478e+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= 1.88D+02 6.29D+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= 3.76D+01 9.70D-01. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 1.49D-01 5.70D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 2.90D-05 7.94D-04. 35 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 6.36D-09 7.92D-06. 3 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 3.94D-13 5.41D-08. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 4.13D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.886 13.787 92.976 2.238 -8.152 108.019 216.638 31.005 154.771 3.853 -24.865 212.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT825.300S Thu Jun 1 15:35:03 2017 -100.67726 -9.95237 -9.93607 -9.91531 -9.90549 -9.90437 -9.90407 -9.90396 -9.90168 -9.89769 -9.88793 -9.15598 -6.98160 -6.96828 -6.96790 -0.78944 -0.76310 -0.72434 -0.67367 -0.66483 -0.62641 -0.60748 -0.55479 -0.54058 -0.49791 -0.46265 -0.42115 -0.41321 -0.40430 -0.39801 -0.38201 -0.37352 -0.37207 -0.34447 -0.33296 -0.33009 -0.32188 -0.31641 -0.30542 -0.29016 -0.28722 -0.24446 -0.24247 -0.22407 -0.21848 -0.03826 -0.03438 -0.01975 0.07248 0.09017 0.10003 0.10761 0.11058 0.11699 0.13008 0.13505 0.14132 0.14796 0.16008 0.16026 0.17039 0.18695 0.19164 0.20097 0.20721 0.22428 0.22665 0.24601 0.25557 0.26023 0.26699 0.28563 0.28827 0.30067 0.32031 0.32527 0.32930 0.35554 0.36091 0.37168 0.37842 0.38583 0.39186 0.39330 0.40621 0.42340 0.42567 0.43101 0.43447 0.45899 0.48241 0.49251 0.50599 0.51178 0.53310 0.59558 0.60633 0.62609 0.63016 0.65797 0.66157 0.70436 0.71148 0.74719 0.76226 0.80908 0.84880 0.90281 0.91382 0.93470 0.94615 0.97089 0.99737 1.03694 1.03858 1.06681 1.08198 1.12179 1.13401 1.14724 1.15148 1.18449 1.19792 1.22067 1.26156 1.29309 1.31686 1.43898 1.50838 5.92021 5.92938 5.94323 8.70467 22.32152 22.51523 22.55888 22.58098 22.60429 22.63041 22.65745 22.68890 22.70395 22.78361 217.58239 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 -0.075731 0.136055 0.510066 -0.606432 -0.694356 -0.734514 -0.386429 -0.405391 -0.258199 -0.240905 -0.241415 0.258725 0.264356 0.235913 0.216068 0.210170 0.218859 0.241923 0.212827 0.216641 0.245968 0.223529 0.223743 0.228531 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 -0.075731 0.136055 0.510066 -0.083351 -0.032205 -0.060905 -0.169788 -0.159423 -0.034670 -0.017162 -0.012884 0.00000 -8.40790146e-02 9.44461414e-01 -1.60903510e-01 1.28886043e+02 1.37867207e+01 9.29758656e+01 2.23825783e+00 -8.15243466e+00 1.08018663e+02 -13.3154 -6.5135 -0.0009 0.0012 0.0018 10.6078 39.4319 57.0179 141.6570 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 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 39.4238 56.9997 141.6542 182.7017 220.5179 224.9710 281.8076 301.9312 317.0392 337.1298 404.7355 415.7840 434.8807 510.1310 553.5342 617.3644 680.2436 704.4821 706.7394 771.6686 837.7080 850.4442 892.0702 914.6949 936.9879 952.5582 975.7350 990.9615 994.9784 1006.0310 1027.7614 1083.1373 1091.8831 1128.6850 1158.2219 1174.2038 1200.2767 1216.5358 1272.7603 1288.3744 1324.2832 1375.6685 1379.4737 1397.6681 1433.7897 1441.5238 1465.8824 1469.4947 1481.6653 1488.6799 1495.4634 1591.8468 1613.8357 2980.2755 2986.0454 3044.4234 3073.7663 3078.3397 3088.9994 3095.9946 3113.1059 3125.7598 3128.2328 3138.7019 3156.2469 3169.3971 3.9870 8.0158 2.8469 4.3247 1.0381 3.1761 3.4387 1.1199 2.4057 2.8681 2.7970 3.0957 3.3404 2.9141 3.0015 6.3989 5.6831 1.6566 5.0964 1.9506 2.2316 1.2619 1.8008 1.4471 1.5207 1.6328 1.3925 5.6499 1.3236 1.3174 2.5306 1.7818 1.4737 1.8211 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