Gaussian 09 GINC-KIMIK2104 CBGUSER 000017810 EM64L-G09RevD.01 22-Apr-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 148.95819999999998 0 1 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,6.2,7.2,8.2/rA:9ClClN2N2N2C3C3C3H/rB:;;;;s1s3s5;s2s3s4;s4s5;s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29127.inp" -scrdir="/scratch/" chk=000017810.chk nprocshared=8 mem=21GB #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 000017810 1 2 3 4 5 6 7 8 9 35 35 14 14 14 12 12 12 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 3 3 2 2 2 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 4 4 5 5 8 6 7 6 7 7 8 6 8 9 1.7082 1.7079 1.3428 1.3427 1.3428 1.3427 1.3428 1.343 1.0828 estimate D2E/DX2|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 6 7 6 1 1 3 2 2 3 4 4 5 3 4 5 6 6 6 7 7 7 8 8 8 7 8 8 3 5 5 3 4 4 5 9 9 113.3737 113.3732 113.3667 116.6694 116.7027 126.6278 116.6587 116.7081 126.633 126.6256 116.6948 116.6795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 8 8 7 7 8 8 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 6 6 8 8 1 5 2 4 2 3 5 9 1 3 4 9 179.861 0.0161 -179.8734 -0.0211 179.872 0.0197 -0.0131 179.9989 -179.8555 -0.0107 0.0091 179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 100 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 9 9 9 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= 1711 NPrTT= 8425 LenC2= 1578 LenP2D= 5621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.70D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02447 0.02449 0.02449 0.02449 0.02451 0.06650 0.16000 0.17774 0.22729 0.24999 0.25000 0.25002 0.28976 0.34941 0.35736 0.50258 0.51766 0.52122 0.56572 0.56593 0.59041 RFO step: Lambda=-9.75993147D-08. 1 2 0.00016250 0.00000004 0.00000271 0.00000271 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.38730 3.38728 2.56403 2.56402 2.56563 2.58341 2.56562 2.58343 2.06521 1.98708 1.98796 1.98796 2.03582 2.04133 2.20604 2.03583 2.04132 2.20603 2.19130 2.04595 2.04594 3.14157 0.00005 -3.14151 -0.00008 3.14153 0.00010 -0.00009 -3.14151 -3.14157 -0.00004 0.00007 3.14149 0.00000 0.00000 0.00004 0.00004 -0.00010 -0.00005 -0.00010 -0.00005 0.00000 0.00001 0.00007 0.00007 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00006 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 0.00004 0.00004 -0.00023 -0.00009 -0.00023 -0.00009 -0.00003 0.00022 0.00029 0.00030 0.00010 0.00019 -0.00027 0.00010 0.00019 -0.00026 -0.00027 0.00013 0.00014 0.00005 -0.00010 0.00001 0.00007 0.00007 0.00000 -0.00007 0.00005 -0.00010 0.00004 0.00006 -0.00007 -0.00006 -0.00006 0.00002 0.00002 -0.00006 -0.00007 -0.00006 -0.00007 0.00002 -0.00014 0.00007 0.00007 -0.00011 0.00006 0.00005 -0.00012 0.00007 0.00005 -0.00011 0.00005 0.00005 -0.00008 0.00010 -0.00026 0.00005 0.00004 -0.00027 0.00040 -0.00031 0.00019 0.00001 -0.00028 0.00043 -0.00003 -0.00001 0.00006 0.00006 -0.00029 -0.00015 -0.00029 -0.00016 -0.00001 0.00008 0.00036 0.00037 -0.00002 0.00024 -0.00022 -0.00003 0.00024 -0.00022 -0.00037 0.00019 0.00019 -0.00004 0.00000 -0.00026 0.00012 0.00011 -0.00027 0.00032 -0.00026 0.00008 0.00004 -0.00022 0.00036 3.38727 3.38727 2.56409 2.56409 2.56534 2.58326 2.56533 2.58327 2.06520 1.98717 1.98833 1.98832 2.03580 2.04157 2.20582 2.03580 2.04157 2.20581 2.19092 2.04613 2.04613 3.14154 0.00005 3.14142 0.00005 -3.14155 -0.00017 0.00023 3.14141 -3.14149 0.00000 -0.00015 -3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000041 0.000360 0.000163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.718639e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 4 4 5 5 8 6 7 6 7 7 8 6 8 9 1.7925 1.7925 1.3568 1.3568 1.3577 1.3671 1.3577 1.3671 1.0929 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 6 7 6 1 1 3 2 2 3 4 4 5 3 4 5 6 6 6 7 7 7 8 8 8 7 8 8 3 5 5 3 4 4 5 9 9 113.8516 113.9018 113.9016 116.644 116.9595 126.3966 116.6444 116.9593 126.3963 125.5521 117.2242 117.2237 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 7 7 6 6 8 8 7 7 8 8 6 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 6 6 8 1 5 2 4 2 3 5 9 1 3 4 179.999 0.0026 180.005 -0.0043 -180.0037 0.0056 -0.0054 180.0045 -179.9989 -0.0025 0.0041 -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 = 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0.11370 -0.00015 -0.06157 0.00022 -0.19523 0.03198 0.00000 0.00006 0.00001 0.09325 -0.00001 0.01149 0.00010 0.00059 -0.12930 0.00057 -0.00001 0.04318 0.00004 -0.00012 0.16935 -0.04590 -0.00017 0.00016 0.43964 -0.00037 -1.37823 0.29849 0.00009 -0.44384 -0.00005 0.00000 -0.00282 0.01144 -0.00002 0.00001 0.04729 0.00002 0.02373 0.00002 0.02424 0.01211 0.00000 -0.01092 0.00898 0.00000 0.00010 0.00011 -0.00007 0.00114 0.00058 0.00088 0.00382 0.00014 0.00146 0.00409 0.00013 -0.00014 0.00000 0.00000 -0.00005 -0.00005 -0.00527 0.00001 -0.02707 0.00481 0.00006 -0.01313 0.00001 -0.00002 -0.02379 -0.00007 -0.00060 -0.13269 0.00001 -0.00020 -0.09646 0.08895 0.00016 -0.00001 0.00002 -0.00013 0.16465 -0.00007 0.00002 -0.15398 0.00156 -0.00039 -0.89145 0.00007 -0.38007 0.27896 0.00288 -0.00005 2.24629 -0.00184 0.00194 -0.00495 2.42073 -0.00280 0.40528 0.00182 -1.39489 -0.09538 -0.00060 0.00086 -0.00001 0.55133 -0.00042 0.16452 0.00071 0.00568 -2.17539 0.01736 0.00003 -0.07527 -0.00020 -0.00057 -0.25320 1.97901 0.00015 0.00024 -1.04047 0.00110 3.72403 -0.81194 -0.00021 1.83555 0.00056 0.00001 0.02854 0.01109 0.00002 -0.00004 -0.30381 -0.00010 -0.16755 -0.00012 -0.00980 -0.03647 -0.00001 0.06324 -0.06281 -0.00003 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S 0.74385 1.22399 0.97491 1.00920 1.10476 0.89224 1.78806 1.79938 1.80077 0.22755 0.22666 0.22726 0.74684 0.89111 0.90015 0.59442 0.82332 0.91495 0.74385 1.22399 0.97491 1.00920 1.10476 0.89219 1.78807 1.79938 1.80077 0.22755 0.22666 0.22726 0.74700 0.89109 0.90014 0.59440 0.82313 0.91485 1.15975 0.83028 0.89619 0.69514 0.91385 1.16426 0.86528 -0.16788 0.25784 0.26525 1.15978 0.83026 0.90047 0.70360 1.10911 0.97816 0.85033 0.16971 -0.04905 0.27494 1.15978 0.83026 0.90050 0.70382 1.10894 0.97813 0.85027 0.16971 -0.04888 0.27499 1.17433 0.81424 0.78904 0.43132 0.88275 0.90214 0.80098 0.05803 0.17196 0.21758 1.17433 0.81424 0.78908 0.43110 0.88285 0.90222 0.80106 0.05807 0.17191 0.21757 1.17445 0.81413 0.79732 0.43142 0.85710 0.99858 0.72001 0.17134 0.13750 0.17557 0.51662 0.20772 0.0016 -1.0290 0.0001 1.0290 -63.6927 -59.2270 -57.1140 -0.0003 -0.0007 0.0039 -3.6815 0.7842 2.8973 -0.0003 -0.0007 0.0039 0.0134 -59.0878 -0.0667 0.0108 1.9511 -0.0143 0.0061 -13.8266 -0.0010 0.0008 -1221.9581 -445.8988 -57.1887 0.0040 -0.0016 -0.0044 -0.0719 0.0033 -0.0606 -291.0917 -216.0670 -90.4876 0.0314 -0.0008 0.0008 0 0 0 0 0 0 0 0 0 148.95819999999998 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,6.2,7.2,8.2/rA:9ClClN2N2N2C3C3C3H/rB:;;;;s1s3s5;s2s3s4;s4s5;s8;/rC:;;;;;;;;; 0.000000 5.369756 0.000000 2.689848 2.689843 0.000000 4.507586 2.694959 2.422881 0.000000 2.694966 4.507578 2.422880 2.431297 0.000000 1.792483 3.927271 1.356824 2.715121 1.357666 0.000000 3.927276 1.792473 1.356822 1.357673 2.715124 2.273939 0.000000 3.940788 3.940774 2.721241 1.367083 1.367091 2.283905 2.283906 0.000000 4.798872 4.798863 3.814102 2.104809 2.104811 3.277195 3.277200 1.092861 0.000000 2.9322503 0.8765372 0.6748149 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1711 NPrTT= 8425 LenC2= 1568 LenP2D= 5559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.09D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1198.58284719492 -1198.54040098669 0.042446208228 -1198.71960963133 -0.179208644640 -1198.71757348273 0.002036148602 -1198.72056018758 -0.002986704857 -1198.72211858632 -0.001558398737 -1198.72216612820 -0.000047541884 -1198.72216762998 -0.000001501775 -1198.72229286735 -0.000125237372 -1198.72229288876 -0.000000021414 -1198.72229293338 -0.000000044620 -1198.72229309882 -0.000000165439 -1198.72229311059 -0.000000011769 -1198.72229311072 -0.000000000132 -1198.72229311077 -0.000000000050 -1198.72229311079 -0.000000000013 -1198.72229311 16 1.195725152374e+03 -3.775626269754e+03 9.112516395972e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736570. IVT= 48752 IEndB= 48752 NGot= 2818572288 MDV= 2806755011 LenX= 2806755011 LenY= 2806744966 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40871984e-04 -4.04845940e-01 4.21999179e-05 1 2 3 4 5 6 7 8 9 17 17 7 7 7 6 6 6 1 -0.036090069 0.021336777 -0.000022101 0.036273504 0.021430264 -0.000021010 -0.000083411 0.010134961 -0.000134240 0.012465490 -0.006605670 -0.000037046 -0.012322167 -0.006586653 -0.000041222 0.008005858 -0.003594557 0.000149499 -0.008079420 -0.003556531 0.000141184 -0.000174167 -0.024619799 -0.000040602 0.000004381 -0.007938793 0.000005539 0.036273504 0.013408038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.73102016263 -1198.73106761023 -0.000047447597 -1198.73106721210 0.000000398134 -1198.73106855840 -0.000001346303 -1198.73106884385 -0.000000285454 -1198.73106886963 -0.000000025777 -1198.73106887065 -0.000000001015 -1198.73106887095 -0.000000000306 -1198.73106887096 -0.000000000007 -1198.73106887095 0.000000000004 -1198.73106887 10 1.195106173081e+03 -3.751088611009e+03 8.994011136795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736570. IVT= 48752 IEndB= 48752 NGot= 2818572288 MDV= 2806755011 LenX= 2806755011 LenY= 2806744966 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= 4851 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 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 -100.744391 -100.744389 -14.076757 -14.070576 -14.070575 -10.075407 -10.075399 -10.032924 -9.223331 -9.223293 -7.049506 -7.049504 -7.035969 -7.035966 -7.033870 -7.033867 -1.014122 -0.903497 -0.897047 -0.809426 -0.808546 -0.669494 -0.642427 -0.562732 -0.509378 -0.468658 -0.435584 -0.431677 -0.382054 -0.359161 -0.358382 -0.308284 -0.303225 -0.302078 -0.295143 -0.268336 -0.266015 -0.135396 -0.129672 -0.059170 -0.025698 0.002419 0.101628 0.129004 0.148080 0.166613 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2.097786 3.618653 3.924322 2.052185 2.087879 2.719659 2.735625 2.035626 2.131151 3.015293 2.577692 2.307756 3.162262 2.906367 2.965991 2.706858 2.631068 2.467609 2.535003 2.250810 3.371869 3.915393 2.842493 3.928138 4.082244 3.976052 16.516451 16.514558 16.515930 16.574099 16.514307 16.581177 34.822595 34.905062 57.396103 57.401820 57.398888 80.075219 80.070901 80.070482 561.828584 562.021130 1.195106173081D+03 PT181.800S 2017-04-22T15:46:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl N N N C C C H 0.110566 0.110782 0.120044 0.072671 0.072479 -0.242355 -0.242423 -0.277426 0.275662 0.00000 -10.07541 -10.07540 -10.03292 -9.22333 -9.22329 -7.04951 -7.04950 -7.03597 -7.03597 -7.03387 -7.03387 -1.01412 -0.90350 -0.89705 -0.80943 -0.80855 -0.66949 -0.64243 -0.56273 -0.50938 -0.46866 -0.43558 -0.43168 -0.38205 -0.35916 -0.35838 -0.30828 -0.30322 -0.30208 -0.29514 -0.26834 -0.26601 -0.13540 -0.12967 -0.05917 -0.02570 0.00242 0.10163 0.12900 0.14808 0.16661 0.19850 0.20010 0.22180 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-0.00002 0.28395 -0.00028 0.00003 -0.00014 -0.86849 0.00010 0.00000 0.38880 0.00003 0.00006 -0.00004 0.01642 0.00005 -0.73338 0.00003 0.00018 -0.00022 0.00088 -1.56910 -0.00122 -1.06260 -0.00015 0.00024 0.16099 4.10361 0.00001 0.40555 -0.00029 0.00010 0.24453 -0.00020 0.00000 0.00000 0.00002 -0.00004 0.14404 0.11949 0.00004 -0.06903 0.00002 0.07288 -0.00002 0.00001 0.07942 -0.00001 0.00001 -0.01304 0.00015 0.00019 -0.00013 0.00331 0.00035 0.00017 0.00575 -0.00372 0.00020 0.00710 -0.00022 0.00034 0.00000 0.00000 0.00000 -0.00001 -0.01960 0.00001 -0.03687 0.00000 -0.00068 -0.05356 0.00000 0.00002 0.10889 0.00000 0.06380 -0.00001 0.00000 -0.01513 0.00002 0.01612 0.00001 0.00001 0.00000 0.00002 0.12233 0.00013 0.00001 0.05200 0.00001 0.00011 0.66530 0.00010 -0.57735 0.33799 -0.00021 -0.00004 2.45651 -0.00015 0.00142 0.00006 3.04051 -0.00045 0.50932 -0.00019 -1.15329 0.11902 0.00000 0.00019 0.00003 0.66373 -0.00003 -0.35242 -0.00010 -0.00596 -2.49232 0.00058 0.00004 -0.00012 0.00126 -0.00009 1.75252 -2.33184 0.00003 0.00037 0.36948 -0.00001 3.42448 -1.22263 0.00008 2.32029 -0.00002 0.00000 -0.00741 0.04722 0.00003 0.00001 -0.48941 -0.00001 -0.22522 0.00000 0.17271 -0.12242 0.00001 0.12637 -0.10167 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 -0.00008 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00004 0.05744 -0.00002 0.00000 0.00000 -0.00007 0.12616 -0.00001 0.00000 0.01123 0.00000 0.00000 -0.00004 0.36484 -0.00003 -0.00007 -0.00004 0.36467 -0.00006 0.00000 0.00013 -0.00016 0.00015 0.73036 -0.00058 -0.00004 1.26822 -0.00016 -0.00161 0.00000 -0.00029 0.00000 0.00041 -0.00001 -0.00005 0.68893 -0.00001 -0.00022 0.00002 0.00003 0.00005 -0.58357 0.00224 -0.62286 -0.00001 0.00001 -0.00025 0.00005 -0.00050 0.00092 -0.00001 0.00002 -0.00005 -0.00003 -0.00118 0.00033 0.00001 -0.00081 0.02022 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00017 0.00001 0.00007 0.00000 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-0.00466 0.00000 -0.02645 0.00001 0.00263 -0.01090 0.00000 0.00000 -0.04030 -0.00002 -0.14219 0.00003 0.00000 -0.09290 -0.00008 0.08006 0.00001 0.00001 0.00000 0.00000 0.15677 0.00003 0.00000 -0.13939 -0.00001 0.00005 -1.01008 0.00000 -0.24820 -0.25001 -0.00003 -0.00023 1.97162 0.00004 0.00083 0.00003 2.52122 -0.00037 0.65051 -0.00013 -0.97573 -0.36588 -0.00001 0.00001 0.00003 0.54949 -0.00003 -0.10952 -0.00002 -0.00505 -2.17536 0.00076 -0.00003 -0.00012 0.15847 0.00002 0.12065 -1.98505 0.00002 0.00001 -0.92396 -0.00005 3.69130 -0.82352 0.00005 1.81737 -0.00003 0.00000 -0.00980 0.00775 0.00000 0.00000 -0.30970 0.00000 -0.16254 0.00000 -0.00092 -0.04122 0.00000 0.06846 -0.06386 0.00000 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S 0.74387 1.22396 0.97523 1.00946 1.10511 0.90188 1.78697 1.79867 1.80114 0.22811 0.22709 0.22751 0.72682 0.87738 0.90158 0.62454 0.83916 0.93368 0.74387 1.22396 0.97523 1.00946 1.10511 0.90187 1.78697 1.79866 1.80114 0.22811 0.22709 0.22751 0.72687 0.87733 0.90158 0.62460 0.83909 0.93367 1.15979 0.83028 0.89696 0.71007 0.90378 1.16155 0.85870 -0.17550 0.25675 0.26993 1.15984 0.83024 0.90181 0.72386 1.09860 0.97007 0.84220 0.17393 -0.04316 0.27982 1.15984 0.83024 0.90181 0.72386 1.09856 0.97011 0.84220 0.17386 -0.04309 0.27982 1.17444 0.81428 0.78174 0.47374 0.85671 0.88106 0.78548 0.05778 0.16651 0.21663 1.17444 0.81428 0.78174 0.47373 0.85672 0.88106 0.78548 0.05781 0.16647 0.21663 1.17453 0.81415 0.79861 0.44931 0.83821 0.98761 0.71356 0.15694 0.13321 0.18174 0.50976 0.21463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl N N N C C C H 0.067853 0.067860 0.127704 0.062786 0.062787 -0.208361 -0.208362 -0.247873 0.275608 0.00000 7.67761530e-05 -5.36024025e-01 1.36564028e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -1.3624 0.0003 1.3624 -64.5988 -58.7930 -57.6065 -0.0005 0.0000 0.0001 -4.2661 1.5398 2.7263 -0.0005 0.0000 0.0001 -0.0006 -64.1584 -0.0042 0.0058 0.7606 -0.0056 0.0012 -14.9895 0.0045 0.0001 -1296.7813 -464.2067 -58.0739 -0.0329 -0.0024 -0.0410 0.0352 -0.0038 0.0512 -306.9353 -229.8040 -95.0758 0.0205 -0.0009 -0.0120 0 -1198.7310689 1.983E-9 7.097E-5 -3.1717187,1.1447851,2.0269336,-0.0003357,0.0000144,0.0000839 C01 [X(C3H1Cl2N3)] 0.0000768 -0.536024 0.0001366 @ 0.000009781 0.000010240 -0.000000943 -0.000007108 0.000012199 -0.000003625 -0.000000274 -0.000003900 -0.000007409 -0.000145431 0.000131130 -0.000011162 0.000148541 0.000127362 -0.000006693 -0.000126928 -0.000104232 0.000004126 0.000124502 -0.000109182 0.000015231 -0.000003278 -0.000061341 0.000015857 0.000000195 -0.000002275 -0.000005381 148.95819999999998 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,6.2,7.2,8.2/rA:9ClClN2N2N2C3C3C3H/rB:;;;;s1s3s5;s2s3s4;s4s5;s8;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000017810 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3HCl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.95819999999998 0 1 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,6.2,7.2,8.2/rA:9ClClN2N2N2C3C3C3H/rB:;;;;s1s3s5;s2s3s4;s4s5;s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29772.inp" -scrdir="/scratch/" chk=000017810-Freq.chk nprocshared=8 mem=21GB #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 000017810 1 2 3 4 5 6 7 8 9 35 35 14 14 14 12 12 12 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 3 3 2 2 2 0 0 0 1 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| 0.000149 0.000071 0.000386 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.208679e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.8502667439 98 220 98 37 37 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 148.95819999999998 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,6.2,7.2,8.2/rA:9ClClN2N2N2C3C3C3H/rB:;;;;s1s3s5;s2s3s4;s4s5;s8;/rC:;;;;;;;;; 0.000000 5.369755 0.000000 2.689848 2.689843 0.000000 4.507586 2.694959 2.422881 0.000000 2.694966 4.507578 2.422880 2.431298 0.000000 1.792483 3.927270 1.356825 2.715121 1.357667 0.000000 3.927275 1.792473 1.356822 1.357673 2.715124 2.273939 0.000000 3.940787 3.940774 2.721241 1.367084 1.367091 2.283905 2.283906 0.000000 4.798872 4.798863 3.814102 2.104809 2.104811 3.277195 3.277199 1.092861 0.000000 C3HCl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 148.95819999999998 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,6.2,7.2,8.2/rA:9ClClN2N2N2C3C3C3H/rB:;;;;s1s3s5;s2s3s4;s4s5;s8;/rC:;;;;;;;;; 2.9322503 0.8765374 0.6748150 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= 1711 NPrTT= 8425 LenC2= 1568 LenP2D= 5559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.09D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1198.59697638550 -1198.53037543251 0.066600952990 -1198.72886379426 -0.198488361744 -1198.72667571977 0.002188074488 -1198.72999768587 -0.003321966105 -1198.73089332109 -0.000895635218 -1198.73097146383 -0.000078142740 -1198.73097497093 -0.000003507098 -1198.73106868347 -0.000093712538 -1198.73106885661 -0.000000173147 -1198.73106877573 0.000000080886 -1198.73106886995 -0.000000094225 -1198.73106887042 -0.000000000465 -1198.73106887048 -0.000000000064 -1198.73106887049 -0.000000000007 -1198.73106887 15 1.195106175124e+03 -3.751088631586e+03 8.994011208483e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736726. IVT= 48908 IEndB= 48908 NGot= 2818572288 MDV= 2806754855 LenX= 2806754855 LenY= 2806744810 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= 4851 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 2818572096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12693644. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.52D-15 3.33D-09 XBig12= 2.38D+02 9.14D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.52D-15 3.33D-09 XBig12= 7.01D+01 2.11D+00. 27 vectors produced by pass 2 Test12= 7.52D-15 3.33D-09 XBig12= 1.36D+00 2.86D-01. 27 vectors produced by pass 3 Test12= 7.52D-15 3.33D-09 XBig12= 3.54D-03 1.19D-02. 26 vectors produced by pass 4 Test12= 7.52D-15 3.33D-09 XBig12= 9.05D-07 1.87D-04. 12 vectors produced by pass 5 Test12= 7.52D-15 3.33D-09 XBig12= 4.06D-10 4.75D-06. 2 vectors produced by pass 6 Test12= 7.52D-15 3.33D-09 XBig12= 1.41D-13 7.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 148 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.393 0.000 72.268 0.000 0.000 27.051 220.175 0.000 154.839 0.000 0.000 39.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT107.500S 2017-04-22T15:46:46.000+02:00 -100.74439 -100.74439 -14.07676 -14.07058 -14.07058 -10.07541 -10.07540 -10.03292 -9.22333 -9.22329 -7.04951 -7.04950 -7.03597 -7.03597 -7.03387 -7.03387 -1.01412 -0.90350 -0.89705 -0.80943 -0.80855 -0.66949 -0.64243 -0.56273 -0.50938 -0.46866 -0.43558 -0.43168 -0.38205 -0.35916 -0.35838 -0.30828 -0.30322 -0.30208 -0.29514 -0.26834 -0.26601 -0.13540 -0.12967 -0.05917 -0.02570 0.00242 0.10163 0.12900 0.14808 0.16661 0.19850 0.20010 0.22180 0.25202 0.29308 0.30111 0.30581 0.31184 0.35157 0.36036 0.39239 0.43514 0.49012 0.50867 0.51837 0.53266 0.55101 0.58026 0.58907 0.63269 0.63807 0.66469 0.67752 0.69036 0.69091 0.70102 0.72657 0.76956 0.79180 0.88380 0.94419 1.09618 1.13259 1.29095 1.31190 1.32461 5.82959 5.84335 5.85113 5.85970 5.86091 5.87060 8.69294 8.84651 22.32763 22.35797 22.39156 31.40935 31.42317 31.43676 217.58441 217.76019 1-A. 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