Gaussian 09 GINC-KIMIK2132 CBGUSER 000009579 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.50921599999992 0 1 AuxInfo=1/0/N:7,8,9,11,10,12,1,2,3,5,4,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFFFFC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12615.inp" -scrdir="/scratch/" chk=000009579.chk nprocshared=8 mem=31GB #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 000009579 1 2 3 4 5 6 7 8 9 10 11 12 35 19 19 19 19 19 12 12 12 12 12 12 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 1 1 1 1 1 0 0 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 7 8 9 10 11 7 8 9 10 11 12 8 9 11 10 12 12 1.722 1.3407 1.3407 1.3393 1.3392 1.3395 1.3949 1.3948 1.3949 1.3949 1.3948 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 2 2 7 3 3 7 4 4 9 5 5 8 6 6 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 120.0258 119.977 119.9972 120.7119 119.2861 120.002 120.712 119.2872 120.0008 120.013 119.983 120.004 120.028 119.9731 119.9988 120.0088 119.994 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 8 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 2 11 2 11 3 10 3 10 5 12 5 12 4 12 4 12 6 11 6 11 6 10 6 10 -0.1262 179.9733 179.9147 0.0142 0.0919 -179.9781 -179.949 -0.019 -0.0294 -179.9019 179.8725 0.0 0.0146 179.9405 -179.9164 0.0095 0.0093 179.9307 -179.9166 0.0047 0.0393 -179.8821 179.9119 -0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 64 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15476 LenC2= 2619 LenP2D= 9376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.24902 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25006 0.25018 0.30880 0.42470 0.42695 0.42853 0.46478 0.46485 0.46487 0.51862 0.57044 0.57301 0.57352 0.57375 RFO step: Lambda=-5.78405304D-06 EMin= 2.15618671D-02 1 2 0.00067276 0.00000030 0.00000026 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.37753 2.61682 2.61681 2.61702 2.61699 2.61499 2.66714 2.66714 2.66499 2.66502 2.66257 2.66259 2.10455 2.10461 2.07402 2.09906 2.07617 2.10795 2.09911 2.07617 2.10791 2.09717 2.09433 2.09169 2.09719 2.09435 2.09165 2.09503 2.09501 2.09315 0.00045 3.14146 -3.14118 -0.00017 -0.00031 -3.14143 3.14132 0.00020 0.00008 3.14105 -3.14093 0.00004 -0.00002 -3.14121 3.14111 -0.00009 -0.00004 -3.14125 3.14115 -0.00005 -0.00015 3.14105 -3.14113 0.00008 -0.00026 0.00108 0.00108 0.00060 0.00061 0.00065 -0.00075 -0.00075 -0.00068 -0.00068 -0.00061 -0.00062 -0.00004 -0.00004 0.00008 0.00007 -0.00005 -0.00003 0.00007 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00237 0.00208 0.00208 0.00198 0.00198 0.00193 -0.00051 -0.00052 -0.00053 -0.00053 -0.00039 -0.00040 0.00014 0.00016 -0.00030 -0.00014 -0.00012 0.00026 -0.00014 -0.00012 0.00026 -0.00003 0.00014 -0.00010 -0.00004 0.00014 -0.00010 0.00000 0.00001 -0.00001 0.00014 0.00004 0.00009 -0.00001 -0.00010 -0.00003 -0.00005 0.00001 0.00004 -0.00010 0.00014 0.00000 -0.00002 0.00006 -0.00009 -0.00001 -0.00001 0.00008 -0.00009 0.00000 -0.00004 -0.00013 0.00010 0.00001 -0.00229 0.00057 0.00058 -0.00025 -0.00024 -0.00011 -0.00113 -0.00112 -0.00094 -0.00095 -0.00091 -0.00091 -0.00022 -0.00024 0.00046 0.00042 -0.00012 -0.00029 0.00041 -0.00013 -0.00028 -0.00006 -0.00002 0.00008 -0.00007 -0.00001 0.00008 0.00001 0.00003 -0.00004 -0.00057 0.00031 -0.00061 0.00027 0.00041 -0.00034 0.00045 -0.00030 -0.00004 0.00080 -0.00091 -0.00006 -0.00003 -0.00061 0.00071 0.00013 0.00003 -0.00050 0.00061 0.00008 0.00020 0.00073 -0.00065 -0.00012 0.00008 0.00265 0.00266 0.00173 0.00174 0.00182 -0.00164 -0.00164 -0.00147 -0.00148 -0.00130 -0.00131 -0.00008 -0.00008 0.00016 0.00028 -0.00025 -0.00003 0.00027 -0.00024 -0.00002 -0.00009 0.00012 -0.00003 -0.00010 0.00013 -0.00002 0.00001 0.00004 -0.00006 -0.00043 0.00035 -0.00051 0.00026 0.00031 -0.00038 0.00039 -0.00029 -0.00001 0.00070 -0.00077 -0.00006 -0.00005 -0.00055 0.00063 0.00012 0.00002 -0.00042 0.00052 0.00008 0.00015 0.00060 -0.00055 -0.00011 3.37761 2.61948 2.61947 2.61875 2.61873 2.61681 2.66550 2.66550 2.66352 2.66354 2.66127 2.66128 2.10447 2.10453 2.07418 2.09934 2.07592 2.10792 2.09938 2.07592 2.10788 2.09708 2.09445 2.09166 2.09708 2.09447 2.09163 2.09505 2.09505 2.09309 0.00002 -3.14138 3.14149 0.00009 0.00000 3.14138 -3.14147 -0.00009 0.00007 -3.14144 3.14148 -0.00003 -0.00007 3.14142 -3.14145 0.00004 -0.00002 3.14151 -3.14151 0.00003 0.00000 -3.14154 3.14151 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001083 0.000344 0.001593 0.000673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.506254e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 7 8 9 10 11 7 8 9 10 11 12 8 9 11 10 12 12 1.7873 1.3848 1.3848 1.3849 1.3849 1.3838 1.4114 1.4114 1.4103 1.4103 1.409 1.409 -DE/DX = -0.0003|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0006 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 8 2 2 7 3 3 7 4 4 9 5 5 8 6 6 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 120.5819 120.5853 118.8328 120.2674 118.9558 120.7768 120.2701 118.9556 120.7742 120.1588 119.9963 119.8449 120.1599 119.9973 119.8428 120.0366 120.035 119.9284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 2 11 2 11 3 10 3 10 5 12 5 12 4 12 4 12 6 11 6 11 6 10 6 0.0258 -180.0079 180.0237 -0.01 -0.0178 180.0094 -180.0156 0.0115 0.0045 -180.0312 180.0378 0.0021 -0.0011 180.0218 -180.0279 -0.005 -0.0025 180.0197 -180.0253 -0.0031 -0.0089 -180.0311 180.0268 -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 0 202.50921599999992 AuxInfo=1/0/N:7,8,9,11,10,12,1,2,3,5,4,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFFFFC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; 0.000000 2.960702 0.000000 2.959386 4.754606 0.000000 5.070578 5.469622 2.720705 0.000000 5.071453 2.720937 5.469562 4.735106 0.000000 5.851306 4.728664 4.728799 2.734073 2.733551 0.000000 1.722001 2.377734 2.377601 3.638091 3.638222 4.129305 0.000000 2.704619 1.340730 3.644751 4.128973 2.368307 3.638174 1.394908 0.000000 2.703854 3.644747 1.340707 2.368236 4.128936 3.638300 1.394776 2.415903 0.000000 4.000781 4.130298 2.360712 1.339334 3.637645 2.368260 2.415942 2.789640 1.394902 0.000000 4.001329 2.360718 4.130366 3.637849 1.339208 2.368120 2.416070 1.394902 2.789729 2.415903 0.000000 4.511805 3.633763 3.633753 2.367808 2.367617 1.339502 2.789804 2.415993 2.416020 1.394821 1.394863 0.000000 1.0152973 0.7468750 0.4303213 -24.33281 -10.04863 -10.04860 -10.04816 -10.04648 -10.04642 -10.01573 -9.23205 -7.05843 -7.04359 -7.04276 -1.19816 -1.19251 -1.18660 -1.17907 -1.17470 -0.88615 -0.83690 -0.74958 -0.73158 -0.63760 -0.63245 -0.57455 -0.56426 -0.54063 -0.52094 -0.51269 -0.49931 -0.49826 -0.46349 -0.45508 -0.45352 -0.42906 -0.42298 -0.40108 -0.39580 -0.38262 -0.37312 -0.36801 -0.35778 -0.31696 -0.31269 -0.25945 -0.25594 -0.08549 -0.08074 -0.07527 -0.00300 0.01504 0.06192 0.06760 0.11766 0.13624 0.20252 0.20426 0.21209 0.21744 0.21758 0.28108 0.28668 0.30731 0.32950 0.33274 0.33350 0.34164 0.34821 0.34983 0.35088 0.36201 0.36344 0.42417 0.45923 0.48549 0.48960 0.49637 0.51739 0.53199 0.59432 0.64030 0.65639 0.76493 0.77015 0.77596 0.79496 0.81087 0.83511 0.85709 0.88449 0.89373 0.91929 0.92977 0.95307 0.95354 1.01837 1.03186 1.04575 1.04817 1.06357 1.09015 1.11827 1.14563 1.34143 1.80809 1.87698 1.88862 1.95496 1.99457 5.83405 5.86206 5.87326 8.78498 22.11179 22.43278 22.43565 22.54465 22.54707 22.69656 52.90344 52.92901 52.93921 52.96510 52.98488 217.69518 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75189 -24.33422 -24.33326 -24.33325 -24.33285 -24.33281 -10.04863 -10.04860 -10.04816 -10.04648 -10.04642 -10.01573 -9.23205 -7.05843 -7.04359 -7.04276 -1.19816 -1.19251 -1.18660 -1.17907 -1.17470 -0.88615 -0.83690 -0.74958 -0.73158 -0.63760 -0.63245 -0.57455 -0.56426 -0.54063 -0.52094 -0.51269 -0.49931 -0.49826 -0.46349 -0.45508 -0.45352 -0.42906 -0.42298 -0.40108 -0.39580 -0.38262 -0.37312 -0.36801 -0.35778 -0.31696 -0.31269 -0.25945 -0.25594 -0.08549 -0.08074 -0.07527 -0.00300 0.01504 0.06192 0.06760 0.11766 0.13624 0.20252 0.20426 0.21209 0.21744 0.21758 0.28108 0.28668 0.30731 0.32950 0.33274 0.33350 0.34164 0.34821 0.34983 0.35088 0.36201 0.36344 0.42417 0.45923 0.48549 0.48960 0.49637 0.51739 0.53199 0.59432 0.64030 0.65639 0.76493 0.77015 0.77596 0.79496 0.81087 0.83511 0.85709 0.88449 0.89373 0.91929 0.92977 0.95307 0.95354 1.01837 1.03186 1.04575 1.04817 1.06357 1.09015 1.11827 1.14563 1.34143 1.80809 1.87698 1.88862 1.95496 1.99457 5.83405 5.86206 5.87326 8.78498 22.11179 22.43278 22.43565 22.54465 22.54707 22.69656 52.90344 52.92901 52.93921 52.96510 52.98488 217.69518 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00164 0.00000 0.00000 0.00025 0.00000 -0.00050 0.00000 0.00028 0.01734 0.02315 0.00001 0.01629 0.00001 -0.01067 -0.00001 -0.00456 0.00479 0.00001 0.00368 -0.00001 0.00000 0.00000 -0.01077 -0.00005 0.00000 0.00000 -0.00067 0.00000 0.00000 0.00183 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00724 -0.00903 -0.00001 -0.00009 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74384 1.22401 0.97476 1.00974 1.09686 0.92335 1.78085 1.80438 1.80272 0.22860 0.22631 0.22729 0.65119 0.95420 0.92349 0.46792 0.90883 0.94427 1.13096 0.86130 1.02946 0.90872 1.35482 1.17893 1.39924 0.43465 0.34280 0.48583 1.13096 0.86130 1.02946 0.90870 1.35390 1.17987 1.39923 0.43415 0.34328 0.48582 1.13096 0.86130 1.02922 0.91039 1.35159 1.17985 1.40155 0.43398 0.34491 0.48579 1.13096 0.86130 1.02922 0.91037 1.35057 1.18092 1.40155 0.43342 0.34540 0.48577 1.13096 0.86130 1.02932 0.91107 1.09489 1.43659 1.40099 0.30036 0.47631 0.48536 1.17420 0.81409 0.73428 0.67808 0.81845 0.93876 0.89604 -0.02832 0.26829 0.28157 1.17426 0.81405 0.77115 0.21464 0.89325 0.77865 0.89959 -0.09644 -0.01614 0.17748 1.17426 0.81405 0.77116 0.21450 0.89262 0.77938 0.89958 -0.09610 -0.01673 0.17747 1.17424 0.81411 0.77060 0.25795 0.89822 0.77501 0.91009 0.03792 0.04320 0.20407 1.17424 0.81411 0.77060 0.25787 0.89756 0.77573 0.91009 0.03791 0.04330 0.20406 1.17425 0.81412 0.77076 0.25139 0.71551 0.95950 0.90638 0.02058 0.08372 0.20468 0.5592 -0.0014 0.0031 0.5592 -75.7898 -79.4427 -68.4643 -0.0042 -0.0001 -0.0007 -1.2242 -4.8771 6.1013 -0.0042 -0.0001 -0.0007 -52.3282 0.0942 -0.0233 -23.3426 0.0106 0.0078 -24.2157 0.0337 0.0130 0.0002 -1392.9849 -985.4304 -61.5889 0.1842 -0.0128 0.3039 0.0020 -0.0224 0.0047 -410.8791 -242.1974 -158.2988 0.0006 -0.0065 0.1019 0 0 0 0 0 0 0 0 0 0 0 0 202.50921599999992 AuxInfo=1/0/N:7,8,9,11,10,12,1,2,3,5,4,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFFFFC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; 0.000000 3.038080 0.000000 3.038226 4.848905 0.000000 5.204093 5.583221 2.776463 0.000000 5.204026 2.776470 5.583246 4.838976 0.000000 6.004717 4.826816 4.826834 2.793992 2.793981 0.000000 1.787313 2.424830 2.424861 3.715766 3.715767 4.217404 0.000000 2.784482 1.384764 3.701475 4.198585 2.422611 3.704224 1.411388 0.000000 2.784530 3.701458 1.384759 2.422624 4.198615 3.704260 1.411389 2.430093 0.000000 4.101273 4.198359 2.407760 1.384868 3.704413 2.419086 2.453101 2.813718 1.410266 0.000000 4.101246 2.407754 4.198401 3.704424 1.384851 2.419074 2.453120 1.410252 2.813766 2.439541 0.000000 4.620924 3.696192 3.696205 2.419523 2.419528 1.383793 2.833610 2.439593 2.439624 1.408974 1.408983 0.000000 0.9776836 0.7115761 0.4118350 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= 123 123 123 123 124 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 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= 2926 NPrTT= 15476 LenC2= 2613 LenP2D= 9279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.69D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1186.98224666290 -1186.99318105875 -0.010934395851 -1187.01657511848 -0.023394059729 -1187.02408779791 -0.007512679435 -1187.02845153213 -0.004363734218 -1187.02851270608 -0.000061173949 -1187.02853134261 -0.000018636531 -1187.02838461128 0.000146731328 -1187.02838440964 0.000000201642 -1187.02838475209 -0.000000342449 -1187.02838490228 -0.000000150189 -1187.02838492433 -0.000000022046 -1187.02838492455 -0.000000000221 -1187.02838492455 -0.000000000003 -1187.02838492457 -0.000000000025 -1187.02838492 15 1.183606470737e+03 -4.443321364699e+03 1.257109385994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227694. IVT= 69518 IEndB= 69518 NGot= 4160749568 MDV= 4126595155 LenX= 4126595155 LenY= 4126578330 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20006292e-01 -5.54535795e-04 1.23743888e-03 1 2 3 4 5 6 7 8 9 10 11 12 17 9 9 9 9 9 6 6 6 6 6 6 0.035705554 -0.000107644 -0.000027538 0.018448736 -0.032619701 0.000009813 0.018543073 0.032578625 0.000003718 -0.020289721 0.034420129 -0.000007528 -0.020426272 -0.034452106 0.000005196 -0.038803675 0.000076420 -0.000007563 -0.010444414 -0.000029052 0.000107973 -0.014529507 0.021774525 -0.000042293 -0.014705495 -0.021689422 -0.000029507 0.011251239 -0.019559457 0.000005367 0.011369687 0.019659799 -0.000039294 0.023880796 -0.000052116 0.000021654 0.038803675 0.018156036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.03967987050 -1187.03985550035 -0.000175629848 -1187.03985294541 0.000002554945 -1187.03993050647 -0.000077561062 -1187.03993303619 -0.000002529718 -1187.03993319799 -0.000000161802 -1187.03993320024 -0.000000002257 -1187.03993320195 -0.000000001701 -1187.03993320200 -0.000000000056 -1187.03993320203 -0.000000000032 -1187.03993320 10 1.182729829606e+03 -4.407231995069e+03 1.239635916979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227694. IVT= 69518 IEndB= 69518 NGot= 4160749568 MDV= 4126595155 LenX= 4126595155 LenY= 4126578330 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= 8256 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.756878 -24.334952 -24.333645 -24.333641 -24.332940 -24.332936 -10.060849 -10.060829 -10.060678 -10.058928 -10.058888 -10.031539 -9.235288 -7.062301 -7.046864 -7.046123 -1.178464 -1.173188 -1.168190 -1.161360 -1.157814 -0.881213 -0.830825 -0.754216 -0.738172 -0.635993 -0.632720 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-0.00003 0.04730 0.00000 -0.00002 0.06986 -0.00003 0.09978 0.00000 0.00001 -0.00001 -0.00003 0.00204 0.00000 -0.06320 -0.00001 0.00001 0.11541 0.00084 0.33586 -0.00006 -0.00015 0.00002 0.00300 0.41342 -0.00099 0.00011 0.00006 0.00017 -0.32533 0.00072 -0.00016 -0.00002 0.72657 0.00060 0.00009 -0.00013 0.00024 -0.00012 0.00073 0.00144 0.00001 0.00106 1.50652 -0.00015 -0.00040 0.00332 -2.04128 0.01742 0.00070 -0.00054 0.00064 0.07569 -0.00024 -0.24372 0.00062 -0.00038 -0.00039 -0.00003 0.00001 0.00003 -0.64134 0.00028 -0.00001 -0.00102 0.00099 -0.00003 0.00017 -0.01938 0.01666 1.99157 -0.00061 -0.00041 -0.00016 -0.00187 0.00102 -0.00033 -0.00143 -0.00027 0.00000 -0.00001 0.03377 0.00004 -0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00006 -0.00004 0.00015 0.00002 -0.00002 0.00000 0.00000 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74386 1.22397 0.97511 1.00978 1.10060 0.92221 1.77937 1.80438 1.80291 0.22904 0.22649 0.22740 0.62766 0.95218 0.92439 0.48752 0.91853 0.95178 1.13101 0.86126 1.03169 0.91528 1.34893 1.16182 1.40030 0.44176 0.35545 0.49202 1.13101 0.86126 1.03169 0.91528 1.34798 1.16277 1.40030 0.44133 0.35588 0.49201 1.13101 0.86126 1.03178 0.91742 1.34454 1.16187 1.40313 0.43960 0.35774 0.49155 1.13101 0.86126 1.03178 0.91742 1.34356 1.16285 1.40313 0.43915 0.35817 0.49154 1.13101 0.86126 1.03180 0.91773 1.07218 1.43548 1.40200 0.31642 0.47969 0.49109 1.17430 0.81412 0.73011 0.70911 0.79482 0.92094 0.88146 -0.01907 0.23304 0.27527 1.17436 0.81407 0.76951 0.27650 0.87876 0.76268 0.88848 -0.11342 -0.02384 0.18638 1.17436 0.81407 0.76951 0.27651 0.87810 0.76333 0.88848 -0.11287 -0.02434 0.18638 1.17433 0.81413 0.76786 0.30275 0.88284 0.75979 0.90077 0.04144 0.03839 0.20748 1.17433 0.81413 0.76786 0.30273 0.88220 0.76045 0.90077 0.04134 0.03850 0.20747 1.17434 0.81413 0.76879 0.29865 0.70144 0.94455 0.89482 0.01583 0.05340 0.20869 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F F F C C C C C C 0.092816 -0.139533 -0.139525 -0.139892 -0.139881 -0.138685 -0.514090 0.386525 0.386468 0.110221 0.110217 0.125362 0.00000 2.73380269e-01 -4.40197582e-04 -4.15321224e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6949 -0.0011 -0.0011 0.6949 -76.0894 -80.6000 -68.9404 -0.0068 0.0007 0.0002 -0.8795 -5.3900 6.2695 -0.0068 0.0007 0.0002 -50.9028 0.1159 0.0012 -24.1499 0.0047 -0.0025 -24.9538 0.0399 -0.0052 0.0000 -1452.1486 -1025.3433 -62.2825 0.2574 -0.0039 0.4217 0.0023 -0.0146 0.0013 -430.1175 -254.6342 -164.6802 0.0008 -0.0046 0.1428 0 -1187.0399332 9.303E-9 6.388E-4 -0.6538528,-4.007365,4.6612177,-0.0050572,0.0004888,0.0001695 C01 [X(C6Cl1F5)] 0.2733803 -0.0004402 -0.0004153 @ -0.000256323 0.000000180 0.000001751 0.000482972 -0.000966956 -0.000016201 0.000489902 0.000967299 -0.000012630 -0.000281417 0.000528010 -0.000009703 -0.000287036 -0.000535057 -0.000015748 -0.000653594 0.000004129 -0.000009161 -0.000655363 0.000002635 -0.000027284 -0.000706743 0.001568973 0.000029665 -0.000718497 -0.001573984 0.000024780 0.000659571 -0.001056753 0.000007908 0.000658749 0.001070597 0.000022368 0.001267777 -0.000009073 0.000004255 202.50921599999992 AuxInfo=1/0/N:7,8,9,11,10,12,1,2,3,5,4,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFFFFC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000009579 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6ClF5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.50921599999992 0 1 AuxInfo=1/0/N:7,8,9,11,10,12,1,2,3,5,4,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFFFFC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17281.inp" -scrdir="/scratch/" chk=000009579-Freq.chk nprocshared=8 mem=31GB #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 000009579 1 2 3 4 5 6 7 8 9 10 11 12 35 19 19 19 19 19 12 12 12 12 12 12 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 1 1 1 1 1 0 0 0 0 0 0 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| 0.001574 0.000639 0.002342 0.000894 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -8.341951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.8263670175 128 300 128 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 202.50921599999992 AuxInfo=1/0/N:7,8,9,11,10,12,1,2,3,5,4,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFFFFC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; 0.000000 3.038080 0.000000 3.038225 4.848904 0.000000 5.204093 5.583221 2.776464 0.000000 5.204026 2.776471 5.583246 4.838975 0.000000 6.004716 4.826816 4.826833 2.793992 2.793980 0.000000 1.787313 2.424830 2.424860 3.715766 3.715767 4.217403 0.000000 2.784482 1.384763 3.701475 4.198584 2.422611 3.704224 1.411388 0.000000 2.784529 3.701457 1.384759 2.422625 4.198614 3.704260 1.411388 2.430093 0.000000 4.101273 4.198359 2.407761 1.384868 3.704413 2.419085 2.453101 2.813718 1.410267 0.000000 4.101246 2.407754 4.198402 3.704424 1.384850 2.419074 2.453120 1.410252 2.813766 2.439541 0.000000 4.620924 3.696192 3.696205 2.419523 2.419528 1.383793 2.833610 2.439593 2.439624 1.408973 1.408983 0.000000 C6ClF5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 202.50921599999992 AuxInfo=1/0/N:7,8,9,11,10,12,1,2,3,5,4,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFFFFC3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3s7;s4s9;s5s8;s6s10s11;/rC:;;;;;;;;;;;; 0.9776839 0.7115761 0.4118351 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= 2926 NPrTT= 15476 LenC2= 2613 LenP2D= 9279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.69D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 123 123 123 124 124 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1186.98990043371 -1186.99193901255 -0.002038578840 -1187.02795146858 -0.036012456029 -1187.03481392368 -0.006862455096 -1187.03989397380 -0.005080050119 -1187.03999039609 -0.000096422297 -1187.04003427358 -0.000043877491 -1187.04003535762 -0.000001084034 -1187.03993296314 0.000102394481 -1187.03993313747 -0.000000174331 -1187.03993306589 0.000000071582 -1187.03993317406 -0.000000108177 -1187.03993317592 -0.000000001854 -1187.03993317618 -0.000000000260 -1187.03993317621 -0.000000000029 -1187.03993317619 0.000000000012 -1187.03993318 16 1.182729831782e+03 -4.407232099148e+03 1.239635967172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227898. IVT= 69722 IEndB= 69722 NGot= 4160749568 MDV= 4126594951 LenX= 4126594951 LenY= 4126578126 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35162171. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 9.93D-15 2.56D-09 XBig12= 2.38D+02 1.01D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 9.93D-15 2.56D-09 XBig12= 5.08D+01 1.53D+00. 36 vectors produced by pass 2 Test12= 9.93D-15 2.56D-09 XBig12= 5.54D-01 2.06D-01. 36 vectors produced by pass 3 Test12= 9.93D-15 2.56D-09 XBig12= 3.23D-03 1.08D-02. 36 vectors produced by pass 4 Test12= 9.93D-15 2.56D-09 XBig12= 2.67D-06 2.60D-04. 16 vectors produced by pass 5 Test12= 9.93D-15 2.56D-09 XBig12= 1.80D-09 6.33D-06. 2 vectors produced by pass 6 Test12= 9.93D-15 2.56D-09 XBig12= 7.92D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 9.93D-15 2.56D-09 XBig12= 1.01D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 199 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.055 0.000 85.333 0.003 0.000 29.275 219.773 0.000 188.146 0.008 -0.002 40.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT231.800S 2017-04-16T18:54:01.000+02:00 -100.75688 -24.33495 -24.33365 -24.33364 -24.33294 -24.33294 -10.06085 -10.06083 -10.06068 -10.05893 -10.05889 -10.03154 -9.23529 -7.06230 -7.04686 -7.04612 -1.17846 -1.17319 -1.16819 -1.16136 -1.15781 -0.88121 -0.83083 -0.75422 -0.73817 -0.63599 -0.63272 -0.56519 -0.55916 -0.53494 -0.51562 -0.50663 -0.49015 -0.48979 -0.45293 -0.45153 -0.44373 -0.42026 -0.41510 -0.39554 -0.39155 -0.38164 -0.37653 -0.36460 -0.36197 -0.32156 -0.31484 -0.26880 -0.26583 -0.10612 -0.09951 -0.09484 -0.03762 -0.01418 0.03296 0.04267 0.07674 0.09742 0.19317 0.19431 0.20299 0.20556 0.20672 0.28084 0.28515 0.29833 0.31146 0.31479 0.31966 0.32458 0.32995 0.34332 0.35070 0.35343 0.35936 0.42141 0.45491 0.48285 0.48345 0.48445 0.49332 0.49893 0.60059 0.63934 0.65767 0.76646 0.77033 0.77578 0.79795 0.80991 0.82932 0.85166 0.87401 0.89501 0.90815 0.93515 0.94267 0.95732 1.00926 1.02517 1.02852 1.02934 1.06159 1.08504 1.11569 1.14225 1.31504 1.78437 1.86376 1.88115 1.93226 1.97130 5.82998 5.85805 5.86535 8.75182 22.09748 22.42259 22.42678 22.52433 22.53123 22.66974 52.88948 52.92205 52.93527 52.95339 52.97153 217.65241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F F F C C C C C C 0.092816 -0.139533 -0.139525 -0.139892 -0.139882 -0.138685 -0.514090 0.386521 0.386472 0.110216 0.110222 0.125362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F F F C C C C C C 0.092816 -0.139533 -0.139525 -0.139892 -0.139882 -0.138685 -0.514090 0.386521 0.386472 0.110216 0.110222 0.125362 0.00000 -2.73378326e-01 -8.03424013e-06 4.15412308e-04 1.07054797e+02 3.04229915e-05 8.53332191e+01 2.94768499e-03 -4.02805996e-04 2.92753565e+01 -10.2598 -1.9708 -0.0005 0.0015 0.0021 5.1960 98.8941 121.0298 157.0268 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 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 98.8853 121.0296 157.0267 188.2453 193.4550 255.0192 255.6514 284.9013 285.1745 337.7196 359.6973 372.7956 422.4728 484.6494 548.3606 608.8562 631.2172 714.0158 747.6514 816.9683 919.7439 1025.6480 1082.9346 1212.5253 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