Gaussian 09 GINC-KIMIK2032 CBGUSER 000016083 EM64L-G09RevD.01 21-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 160.96889999999996 0 1 AuxInfo=1/0/N:7,6,8,9,1,2,4,3,5/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,7.2,8.2,9.2/rA:12ClClN2N2N2C3CC3C3HHH/rB:;;;;s3s4;s6;s1s4s5;s2s3s5;s7;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23137.inp" -scrdir="/scratch/" chk=000016083.chk nprocshared=4 mem=7GB #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 000016083 1 2 3 4 5 6 7 8 9 10 11 12 35 35 14 14 14 12 12 12 12 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 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 (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 3 4 4 5 5 6 7 7 7 8 9 6 9 6 8 8 9 7 10 11 12 1.708 1.7081 1.3428 1.3429 1.3429 1.3428 1.3428 1.3427 1.4908 1.0945 1.0944 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 6 6 6 10 10 11 1 1 4 2 2 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 8 9 4 7 7 10 11 12 11 12 12 4 5 5 3 5 5 113.3645 113.368 113.3702 126.6333 116.6833 116.6835 110.9049 110.7189 109.7271 108.0406 108.6642 108.7216 116.692 116.68 126.628 116.6878 116.6761 126.636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 8 8 6 6 9 9 8 8 3 3 3 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 6 6 8 8 8 8 9 9 7 7 7 7 7 7 4 7 2 5 3 7 1 5 1 4 2 3 10 11 12 10 11 12 -0.0152 179.9901 179.9638 0.0167 0.0137 -179.9916 179.9792 -0.0133 -179.9779 0.0145 -179.9635 -0.0164 26.8404 146.7683 -93.219 -153.1549 -33.227 86.7858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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= 2346 NPrTT= 11521 LenC2= 2154 LenP2D= 7512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.75D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00883 0.01682 0.02448 0.02448 0.02450 0.02453 0.06709 0.07147 0.07607 0.15909 0.15996 0.16124 0.17412 0.24709 0.24999 0.25000 0.25000 0.25663 0.28570 0.34302 0.34322 0.34413 0.34813 0.34940 0.48425 0.51666 0.54127 0.56577 0.56587 0.59163 RFO step: Lambda=-2.43041849D-07. 1 2 0.00071531 0.00000059 0.00000046 0.00000025 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 3.39704 3.39688 2.60052 2.55441 2.60130 2.55328 2.56385 2.56309 2.83078 2.07901 2.08041 2.09207 2.00674 2.00701 1.97358 2.15174 2.06683 2.06451 1.92702 1.92697 1.91287 1.93821 1.88254 1.87486 2.04020 2.02940 2.21358 2.03969 2.02978 2.21372 -0.00097 3.12468 -3.14053 0.00282 0.00107 -3.12460 3.14067 -0.00304 -3.13921 0.00449 3.13897 -0.00437 0.44575 2.59576 -1.62556 -2.71097 -0.56097 1.50090 0.00002 0.00002 -0.00010 -0.00010 -0.00008 -0.00012 0.00010 0.00008 0.00000 0.00002 0.00002 0.00000 0.00011 0.00011 -0.00004 -0.00008 0.00005 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00007 -0.00002 -0.00005 0.00006 -0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00006 -0.00012 0.00003 -0.00002 0.00007 0.00016 -0.00007 -0.00010 0.00013 0.00004 -0.00011 0.00005 0.00006 0.00006 -0.00004 -0.00003 -0.00004 0.00010 0.00009 -0.00027 -0.00027 -0.00022 -0.00031 0.00019 0.00015 -0.00010 0.00005 0.00006 -0.00002 0.00040 0.00041 -0.00011 -0.00040 0.00023 0.00014 0.00003 0.00002 0.00028 -0.00047 0.00010 0.00005 0.00029 -0.00014 -0.00015 0.00026 -0.00012 -0.00014 0.00094 -0.00156 -0.00039 -0.00019 -0.00126 0.00122 -0.00025 0.00093 0.00090 -0.00027 0.00007 -0.00013 0.00066 0.00010 0.00035 -0.00171 -0.00227 -0.00203 0.00007 0.00006 -0.00026 -0.00025 -0.00022 -0.00030 0.00018 0.00015 -0.00009 0.00005 0.00006 -0.00002 0.00039 0.00040 -0.00011 -0.00039 0.00022 0.00014 0.00003 0.00001 0.00029 -0.00045 0.00009 0.00004 0.00028 -0.00014 -0.00015 0.00026 -0.00012 -0.00014 0.00098 -0.00161 -0.00052 -0.00017 -0.00129 0.00130 -0.00009 0.00086 0.00081 -0.00014 0.00011 -0.00024 0.00071 0.00016 0.00040 -0.00175 -0.00230 -0.00206 3.39711 3.39694 2.60026 2.55416 2.60108 2.55298 2.56404 2.56324 2.83070 2.07906 2.08046 2.09206 2.00712 2.00741 1.97347 2.15135 2.06704 2.06465 1.92705 1.92697 1.91316 1.93776 1.88263 1.87491 2.04049 2.02926 2.21344 2.03994 2.02966 2.21358 0.00001 3.12307 -3.14104 0.00266 -0.00022 -3.12330 3.14058 -0.00219 -3.13841 0.00435 3.13908 -0.00461 0.44647 2.59592 -1.62516 -2.71272 -0.56327 1.49884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000049 0.002493 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.641846e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 5 5 6 7 7 7 8 9 6 9 6 8 8 9 7 10 11 12 1.7976 1.7975 1.3761 1.3517 1.3765 1.3511 1.3567 1.3563 1.498 1.1002 1.1009 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 8 3 3 4 6 6 6 10 10 11 1 1 4 2 2 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 8 9 4 7 7 10 11 12 11 12 12 4 5 5 3 5 5 114.9775 114.9932 113.0776 123.2856 118.4205 118.2878 110.4103 110.407 109.5992 111.0511 107.8613 107.4218 116.8951 116.2758 126.829 116.8656 116.2976 126.8367 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 9 9 6 6 8 8 6 6 9 9 8 8 3 3 3 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 9 9 6 6 8 8 8 8 9 9 7 7 7 7 7 4 7 2 5 3 7 1 5 1 4 2 3 10 11 12 10 11 -0.0556 179.031 -179.939 0.1617 0.0613 -179.0265 179.9472 -0.1743 -179.8636 0.2573 179.8498 -0.2504 25.5397 148.7259 -93.1378 -155.3273 -32.1412 -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 0 160.96889999999996 AuxInfo=1/0/N:7,6,8,9,1,2,4,3,5/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,7.2,8.2,9.2/rA:12ClClN2N2N2C3CC3C3HHH/rB:;;;;s3s4;s6;s1s4s5;s2s3s5;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 5.202400 0.000000 4.389182 2.604063 0.000000 2.604034 4.389143 2.399600 0.000000 2.603885 2.603748 2.399578 2.399597 0.000000 3.820232 3.820168 1.342762 1.342850 2.681100 0.000000 5.015832 5.015785 2.413159 2.413235 4.171900 1.490800 0.000000 1.708011 3.820058 2.681171 1.342827 1.342845 2.244297 3.613087 0.000000 3.820000 1.708065 1.342873 2.681078 1.342683 2.244217 3.613036 2.244200 0.000000 5.869681 4.995900 2.543149 3.293374 4.675619 2.141239 1.094519 4.356902 3.858431 0.000000 5.022279 5.842085 3.270588 2.566705 4.672581 2.138813 1.094371 3.871683 4.339661 1.771305 0.000000 5.405644 5.461209 2.950496 2.903188 4.656470 2.126141 1.094043 4.081409 4.113007 1.778011 1.778529 0.000000 1.5321253 0.9240322 0.5785096 -10.05810 -10.05806 -10.02278 -9.91215 -9.22077 -9.22073 -7.04632 -7.04629 -7.03343 -7.03340 -7.03099 -7.03096 -1.01705 -0.90937 -0.89915 -0.82119 -0.81931 -0.71589 -0.63344 -0.60721 -0.56590 -0.48789 -0.47394 -0.43606 -0.40698 -0.40514 -0.38561 -0.36790 -0.34708 -0.33191 -0.30587 -0.29970 -0.29600 -0.28772 -0.25697 -0.25480 -0.11426 -0.11171 -0.01095 0.02208 0.02449 0.09167 0.11630 0.14653 0.15497 0.16590 0.18485 0.18921 0.20361 0.20495 0.24700 0.25391 0.26096 0.30693 0.31922 0.33142 0.33543 0.34380 0.36270 0.39214 0.40054 0.46867 0.50367 0.52824 0.53143 0.54453 0.56443 0.57049 0.59238 0.60104 0.65424 0.67537 0.68543 0.69156 0.70444 0.71194 0.71723 0.76119 0.79324 0.80011 0.90677 0.92315 1.01003 1.07793 1.08738 1.12266 1.23384 1.30088 1.35738 1.37723 5.83502 5.84832 5.85602 5.86533 5.87202 5.87648 8.78804 8.89040 22.37048 22.38614 22.40408 22.61286 31.43173 31.46202 31.48257 217.69808 217.81697 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 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 -100.73968 -100.73965 -14.05787 -14.04994 -14.04993 -10.05810 -10.05806 -10.02278 -9.91215 -9.22077 -9.22073 -7.04632 -7.04629 -7.03343 -7.03340 -7.03099 -7.03096 -1.01705 -0.90937 -0.89915 -0.82119 -0.81931 -0.71589 -0.63344 -0.60721 -0.56590 -0.48789 -0.47394 -0.43606 -0.40698 -0.40514 -0.38561 -0.36790 -0.34708 -0.33191 -0.30587 -0.29970 -0.29600 -0.28772 -0.25697 -0.25480 -0.11426 -0.11171 -0.01095 0.02208 0.02449 0.09167 0.11630 0.14653 0.15497 0.16590 0.18485 0.18921 0.20361 0.20495 0.24700 0.25391 0.26096 0.30693 0.31922 0.33142 0.33543 0.34380 0.36270 0.39214 0.40054 0.46867 0.50367 0.52824 0.53143 0.54453 0.56443 0.57049 0.59238 0.60104 0.65424 0.67537 0.68543 0.69156 0.70444 0.71194 0.71723 0.76119 0.79324 0.80011 0.90677 0.92315 1.01003 1.07793 1.08738 1.12266 1.23384 1.30088 1.35738 1.37723 5.83502 5.84832 5.85602 5.86533 5.87202 5.87648 8.78804 8.89040 22.37048 22.38614 22.40408 22.61286 31.43173 31.46202 31.48257 217.69808 217.81697 0.39718 0.00221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10979 -0.03993 0.00159 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00358 0.01045 0.00602 0.02172 -0.01872 0.00461 0.01312 -0.00727 -0.00102 0.01036 0.00005 0.00741 0.00008 -0.00235 0.00005 -0.00065 0.00017 -0.00001 -0.00002 -0.00012 0.00001 0.00000 0.00111 -0.00065 0.00001 0.00000 -0.00853 -0.00867 -0.00012 -0.00144 -0.00116 0.00198 -0.00110 -0.00078 -0.00398 -0.00147 0.00088 0.00571 -0.00020 0.00324 -0.00490 -0.00451 -0.00020 -0.00765 -0.00478 -0.00341 0.00011 -0.00244 -0.00352 0.00015 -0.00156 -0.00118 0.00083 -0.00170 0.00718 -0.00326 -0.00062 0.00486 0.00039 0.00007 -0.00034 0.00102 0.00403 0.00077 -0.00650 -0.00662 -0.00141 0.00065 -0.00190 0.00019 0.01762 -0.00322 0.00751 0.01964 0.00366 0.00473 0.00721 -0.00633 -0.00003 0.00000 -0.00063 -0.00298 0.00180 -0.00265 0.07844 -0.07812 -0.00048 -0.00039 -0.00042 -0.00002 -0.00033 -0.00017 0.00030 -1.07376 1.07028 0.67117 0.00374 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.30946 -0.11254 0.00452 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.01069 0.03138 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22399 0.97495 1.00898 1.10394 0.89192 1.78811 1.79937 1.80083 0.22760 0.22667 0.22728 0.74681 0.89087 0.90071 0.60111 0.82361 0.91779 0.74385 1.22399 0.97495 1.00898 1.10394 0.89193 1.78812 1.79936 1.80082 0.22760 0.22667 0.22728 0.74695 0.89074 0.90066 0.60144 0.82336 0.91776 1.15977 0.83022 0.89871 0.71041 1.10074 0.97912 0.86407 0.17541 -0.05042 0.27253 1.15977 0.83023 0.89820 0.71125 1.10080 0.97921 0.86468 0.17412 -0.05175 0.27190 1.15973 0.83030 0.89400 0.69323 0.91356 1.16120 0.87457 -0.17241 0.24093 0.27147 1.17447 0.81406 0.79636 0.29030 0.86470 0.96121 0.71773 0.14840 -0.06436 0.19678 1.17413 0.81429 0.72934 0.69660 0.96440 0.85924 0.94030 0.21280 0.12911 0.21264 1.17432 0.81419 0.78596 0.44794 0.88119 0.90448 0.80040 0.06565 0.20179 0.21646 1.17432 0.81418 0.78581 0.44924 0.88120 0.90448 0.80026 0.06532 0.20231 0.21643 0.50798 0.23853 0.50773 0.23990 0.50655 0.23855 -0.0077 -2.0242 -0.0454 2.0247 -70.4670 -63.8456 -63.0777 0.0149 0.0024 0.1063 -4.6702 1.9512 2.7190 0.0149 0.0024 0.1063 0.1359 -73.7192 -0.8708 -0.0097 -3.6689 0.8399 -0.1444 -16.9462 -0.3066 -0.0038 -1241.6631 -902.5454 -69.4614 -0.5120 0.0027 -0.0200 0.7406 -0.0173 2.8781 -354.3123 -220.7433 -161.3806 -2.8263 0.0140 0.4706 0 0 0 0 0 0 0 0 0 0 0 0 160.96889999999996 AuxInfo=1/0/N:7,6,8,9,1,2,4,3,5/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,7.2,8.2,9.2/rA:12ClClN2N2N2C3CC3C3HHH/rB:;;;;s3s4;s6;s1s4s5;s2s3s5;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 5.368976 0.000000 4.501296 2.693408 0.000000 2.693418 4.500950 2.422369 0.000000 2.689164 2.689071 2.421817 2.421560 0.000000 3.958204 3.957752 1.376134 1.376547 2.750764 0.000000 5.158948 5.160396 2.469805 2.468453 4.248658 1.497986 0.000000 1.797638 3.922284 2.703676 1.351136 1.356733 2.300458 3.678491 0.000000 3.922067 1.797550 1.351738 2.703416 1.356328 2.300413 3.679686 2.263396 0.000000 6.021769 5.124026 2.590443 3.350398 4.749850 2.145646 1.100165 4.423880 3.918561 0.000000 5.151221 5.998387 3.331587 2.614973 4.749717 2.146163 1.100903 3.933191 4.410735 1.814514 0.000000 5.538087 5.602444 3.010441 2.956242 4.727882 2.140596 1.107077 4.140911 4.177621 1.784129 1.779726 0.000000 1.4531907 0.8727395 0.5471415 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= 109 109 109 109 109 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 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 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= 2346 NPrTT= 11521 LenC2= 2143 LenP2D= 7422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.97D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1237.79091711544 -1237.76448509753 0.026432017913 -1237.97049115193 -0.206006054401 -1237.97380806286 -0.003316910933 -1237.98471275132 -0.010904688463 -1237.98634587156 -0.001633120237 -1237.98643265033 -0.000086778775 -1237.98643893118 -0.000006280850 -1237.98657549286 -0.000136561672 -1237.98657568991 -0.000000197049 -1237.98657566155 0.000000028354 -1237.98657570348 -0.000000041932 -1237.98657570512 -0.000000001633 -1237.98657570548 -0.000000000362 -1237.98657570547 0.000000000007 -1237.98657570547 0.000000000000 -1237.98657571 16 1.234844675827e+03 -4.054842759744e+03 1.018055055257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02808135e-03 -7.96365271e-01 -1.78519015e-02 1 2 3 4 5 6 7 8 9 10 11 12 17 17 7 7 7 6 6 6 6 1 1 1 -0.036882586 0.022107452 0.000014461 0.036856572 0.022092455 -0.000001730 0.015097768 0.005826221 -0.000296798 -0.015083954 0.005820757 -0.000276924 -0.000008420 0.011522897 0.000606413 0.000507060 -0.044477926 0.002513719 0.000901735 -0.005136720 0.007184364 0.010093657 -0.006446401 -0.000742120 -0.010121273 -0.006070487 -0.000646099 0.005544925 -0.000303886 -0.001121375 -0.006090160 -0.000938008 -0.000689765 -0.000815323 -0.003996354 -0.006544144 0.044477926 0.013773494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.99750218731 -1237.99756856952 -0.000066382202 -1237.99756765668 0.000000912838 -1237.99757005061 -0.000002393930 -1237.99757032610 -0.000000275493 -1237.99757037527 -0.000000049173 -1237.99757037751 -0.000000002237 -1237.99757037812 -0.000000000609 -1237.99757037812 0.000000000001 -1237.99757037811 0.000000000007 -1237.99757038 10 1.234150948738e+03 -4.026279283360e+03 1.004249760096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 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 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 -100.736434 -100.736407 -14.066323 -14.058808 -14.058713 -10.066359 -10.066336 -10.036976 -9.925727 -9.215391 -9.215352 -7.041529 -7.041503 -7.028022 -7.027994 -7.026020 -7.025995 -1.005231 -0.893766 -0.890922 -0.800076 -0.799844 -0.720033 -0.634038 -0.611896 -0.559228 -0.481249 -0.465671 -0.426713 -0.408970 -0.405785 -0.379248 -0.373758 -0.351082 -0.329023 -0.301531 -0.295813 -0.293872 -0.287691 -0.259591 -0.258064 -0.123185 -0.120094 -0.053365 -0.019479 0.011483 0.083539 0.111461 0.134884 0.138566 0.157120 0.172991 0.174728 0.205110 0.211134 0.242663 0.247357 0.254676 0.306000 0.317903 0.325232 0.326069 0.347071 0.358997 0.359134 0.385774 0.443822 0.497598 0.502376 0.525611 0.538476 0.562139 0.564945 0.592391 0.605128 0.652836 0.673795 0.684380 0.691308 0.704944 0.709002 0.713354 0.756193 0.799646 0.804258 0.897052 0.940957 0.983380 1.062495 1.079584 1.114583 1.220825 1.291344 1.353188 1.371393 5.838745 5.851049 5.858856 5.868310 5.871467 5.879085 8.741869 8.854214 22.351757 22.373153 22.383062 22.595855 31.421700 31.450846 31.469957 217.638566 217.767838 137.016752 137.016753 22.044820 22.044766 22.044782 15.956469 15.956527 15.956937 15.954669 21.398168 21.398122 20.478355 20.478354 20.496940 20.496943 20.499191 20.499192 1.819924 2.161400 2.107446 2.785984 2.872484 1.634400 2.352981 1.876618 1.692444 1.965752 1.175201 2.139379 1.585295 1.140890 1.209228 1.575804 2.171073 1.563412 2.369785 2.437603 2.292529 2.256612 2.086014 2.065475 1.881346 2.020056 3.122440 3.007491 2.330158 1.188711 1.059461 1.559359 1.668927 1.492532 1.810673 2.076298 1.181273 1.059938 1.336936 1.446322 2.026604 1.348600 1.452067 2.162392 1.960219 2.014469 2.693819 1.692211 3.224393 3.791695 2.057075 3.947322 2.083132 2.160963 2.712762 2.777134 2.078801 2.124013 3.146539 2.188494 3.155981 3.051543 3.029753 2.681036 2.529402 2.523968 2.541151 2.526300 2.974759 2.321623 3.313751 2.613973 2.695298 3.899086 2.802186 3.958531 3.964634 4.176801 16.516735 16.515140 16.515432 16.577362 16.519611 16.576735 34.842395 34.904672 57.396444 57.401199 57.407885 57.387707 80.075180 80.070515 80.069776 561.879231 562.020792 1.234150948738D+03 PT266.400S 2017-04-21T16:45:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N N C C C C H H H 0.101616 0.101612 0.059427 0.061586 0.133405 0.100366 -0.732850 -0.292373 -0.293547 0.253488 0.252368 0.254901 0.00000 -10.06636 -10.06634 -10.03698 -9.92573 -9.21539 -9.21535 -7.04153 -7.04150 -7.02802 -7.02799 -7.02602 -7.02599 -1.00523 -0.89377 -0.89092 -0.80008 -0.79984 -0.72003 -0.63404 -0.61190 -0.55923 -0.48125 -0.46567 -0.42671 -0.40897 -0.40579 -0.37925 -0.37376 -0.35108 -0.32902 -0.30153 -0.29581 -0.29387 -0.28769 -0.25959 -0.25806 -0.12319 -0.12009 -0.05337 -0.01948 0.01148 0.08354 0.11146 0.13488 0.13857 0.15712 0.17299 0.17473 0.20511 0.21113 0.24266 0.24736 0.25468 0.30600 0.31790 0.32523 0.32607 0.34707 0.35900 0.35913 0.38577 0.44382 0.49760 0.50238 0.52561 0.53848 0.56214 0.56494 0.59239 0.60513 0.65284 0.67380 0.68438 0.69131 0.70494 0.70900 0.71335 0.75619 0.79965 0.80426 0.89705 0.94096 0.98338 1.06250 1.07958 1.11458 1.22082 1.29134 1.35319 1.37139 5.83875 5.85105 5.85886 5.86831 5.87147 5.87909 8.74187 8.85421 22.35176 22.37315 22.38306 22.59586 31.42170 31.45085 31.46996 217.63857 217.76784 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 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-1.29696 0.36207 0.68236 0.15451 0.40650 -0.15897 0.01326 0.01101 -0.01332 -0.02793 -0.00788 0.00130 -0.11308 -0.00611 -0.06825 0.01171 -0.02576 -0.12350 -0.00141 0.01252 0.01644 -0.02256 -0.00108 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00016 -0.00019 -0.00033 -0.00030 -0.00013 -0.00031 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00353 0.00026 -0.00913 0.00014 -0.00293 0.08740 0.00077 0.09713 -0.00157 -0.06313 -0.06037 -0.00426 0.14451 -0.17103 -0.01464 -0.00140 0.01662 0.15599 -0.01174 0.00108 -0.03123 0.00062 -0.01420 0.00127 0.09186 -0.00603 0.00348 0.00165 0.06032 -0.04243 0.03273 -0.03320 0.06030 -0.12791 0.03611 0.02003 0.04100 -0.00308 0.07368 0.00298 -0.00925 0.00134 -0.00125 -0.02388 0.02215 0.00818 0.00031 0.00474 0.04153 -0.02910 0.07946 0.00834 0.01592 0.01548 -0.15010 -0.02766 -0.02867 0.00044 0.03391 0.01386 -0.00698 0.09128 0.04067 -0.25345 0.08477 -0.01576 0.30845 0.11944 0.15140 -0.01793 -0.20095 1.13061 0.35776 -0.03436 -0.72633 -0.19089 -0.29371 0.01724 0.00074 0.00024 0.00313 0.00229 0.00007 0.00026 0.02794 0.00005 0.01972 0.00021 0.01367 0.00527 -0.00327 -0.00107 -0.00022 0.00527 0.00001 0.00004 0.00004 -0.00010 0.00006 0.00010 0.00063 0.00075 0.00126 0.00369 0.00059 0.00142 -0.00003 0.00002 0.00019 0.00018 0.00012 0.00012 -0.01133 0.00049 -0.00006 0.00027 0.00328 0.00069 0.00012 0.03948 0.00052 -0.03303 -0.04917 -0.00227 0.07974 -0.11211 -0.01052 -0.00227 0.01953 0.11259 -0.00004 0.00140 -0.03884 -0.00137 0.00359 0.00268 0.16976 -0.00411 0.03344 0.00413 0.20986 -1.05923 0.81936 -0.50419 1.01703 -1.34770 0.58682 0.34908 0.37981 -0.06662 0.31461 0.03139 0.05403 0.00361 -0.01077 -0.26048 0.17375 0.44703 -0.12350 -0.37850 0.06800 0.27693 0.45419 0.03104 -0.00873 0.03233 -0.38563 -0.05024 -0.07549 -0.02109 -0.09142 0.08164 -0.00499 0.16401 0.03759 -0.29219 0.08627 0.34189 -0.28456 -0.10481 -1.50114 0.14944 0.72087 -2.21139 -0.70682 0.05402 0.51159 0.34795 0.46806 -0.01905 -0.02593 -0.00113 -0.01424 0.00207 0.00045 0.00160 -0.10941 -0.00208 -0.09478 -0.00158 -0.08239 -0.11846 0.00763 0.00721 0.00015 -0.02239 -0.00040 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74387 1.22396 0.97526 1.00933 1.10361 0.90306 1.78702 1.79862 1.80121 0.22819 0.22714 0.22756 0.72640 0.87614 0.90193 0.63386 0.84183 0.93885 0.74387 1.22396 0.97526 1.00932 1.10362 0.90308 1.78704 1.79859 1.80121 0.22819 0.22714 0.22756 0.72676 0.87582 0.90189 0.63439 0.84123 0.93875 1.15980 0.83024 0.89692 0.72851 1.09544 0.97059 0.85608 0.18936 -0.05184 0.27948 1.15980 0.83025 0.89645 0.72924 1.09518 0.97117 0.85661 0.18775 -0.05251 0.27880 1.15978 0.83028 0.89634 0.71091 0.90369 1.15564 0.86724 -0.17653 0.23747 0.27465 1.17459 0.81407 0.79832 0.31775 0.83766 0.94879 0.70775 0.13302 -0.06420 0.20153 1.17416 0.81432 0.72800 0.71329 0.96518 0.84820 0.93717 0.21231 0.12279 0.20895 1.17443 0.81424 0.77839 0.48929 0.85464 0.88427 0.78648 0.06374 0.19461 0.21553 1.17443 0.81424 0.77824 0.49052 0.85480 0.88404 0.78634 0.06359 0.19490 0.21552 0.50434 0.23901 0.50375 0.24034 0.50026 0.24409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N N C C C C H H H 0.052171 0.052313 0.045408 0.047266 0.140524 0.130726 -0.724366 -0.255623 -0.256629 0.256644 0.255915 0.255651 0.00000 -4.37225189e-03 -1.05329409e+00 -2.86487851e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0111 -2.6772 -0.0728 2.6782 -71.7434 -62.9267 -63.6298 0.0408 -0.0041 0.2645 -5.6435 3.1733 2.4702 0.0408 -0.0041 0.2645 0.0524 -84.2949 -0.9695 -0.1111 -7.2559 0.7234 -0.1861 -19.0124 -0.6659 0.0068 -1319.7206 -939.7452 -70.4000 -0.7736 -0.2778 0.0800 4.3265 -0.2597 5.2441 -373.3236 -234.5238 -170.3863 -2.3004 -0.0984 0.4444 0 -1237.9975704 4.238E-9 9.612E-5 -4.1957729,2.3592463,1.8365266,0.0303249,-0.0030234,0.1966235 C01 [X(C4H3Cl2N3)] -0.0043723 -1.0532941 -0.0286488 @ -0.000006271 0.000034831 -0.000004373 0.000005242 0.000032259 0.000006792 -0.000222262 0.000124276 -0.000035220 0.000204709 0.000151938 -0.000071188 0.000013286 0.000109087 0.000000968 0.000029691 -0.000074767 0.000166205 -0.000003161 0.000061262 -0.000133979 -0.000166436 -0.000207640 0.000025768 0.000147030 -0.000171389 -0.000022665 0.000000124 -0.000020025 0.000025169 0.000007425 -0.000021749 0.000034547 -0.000009375 -0.000018082 0.000007975 160.96889999999996 AuxInfo=1/0/N:7,6,8,9,1,2,4,3,5/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,7.2,8.2,9.2/rA:12ClClN2N2N2C3CC3C3HHH/rB:;;;;s3s4;s6;s1s4s5;s2s3s5;s7;s7;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000016083 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H3Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.96889999999996 0 1 AuxInfo=1/0/N:7,6,8,9,1,2,4,3,5/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,7.2,8.2,9.2/rA:12ClClN2N2N2C3CC3C3HHH/rB:;;;;s3s4;s6;s1s4s5;s2s3s5;s7;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23521.inp" -scrdir="/scratch/" chk=000016083-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016083 1 2 3 4 5 6 7 8 9 10 11 12 35 35 14 14 14 12 12 12 12 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 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 (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| 0.000224 0.000096 0.120729 0.035724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.012499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 549.8809734768 112 252 112 41 41 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 0 160.96889999999996 AuxInfo=1/0/N:7,6,8,9,1,2,4,3,5/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,7.2,8.2,9.2/rA:12ClClN2N2N2C3CC3C3HHH/rB:;;;;s3s4;s6;s1s4s5;s2s3s5;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 5.368976 0.000000 4.501296 2.693408 0.000000 2.693418 4.500951 2.422369 0.000000 2.689164 2.689072 2.421818 2.421560 0.000000 3.958204 3.957753 1.376135 1.376546 2.750765 0.000000 5.158948 5.160396 2.469806 2.468452 4.248658 1.497986 0.000000 1.797638 3.922285 2.703676 1.351137 1.356733 2.300458 3.678491 0.000000 3.922066 1.797551 1.351738 2.703416 1.356328 2.300413 3.679686 2.263395 0.000000 6.021769 5.124025 2.590443 3.350397 4.749850 2.145645 1.100165 4.423879 3.918561 0.000000 5.151222 5.998387 3.331588 2.614973 4.749717 2.146163 1.100903 3.933191 4.410734 1.814513 0.000000 5.538087 5.602444 3.010441 2.956242 4.727882 2.140596 1.107077 4.140911 4.177620 1.784129 1.779726 0.000000 C4H3Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 160.96889999999996 AuxInfo=1/0/N:7,6,8,9,1,2,4,3,5/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,7.2,8.2,9.2/rA:12ClClN2N2N2C3CC3C3HHH/rB:;;;;s3s4;s6;s1s4s5;s2s3s5;s7;s7;s7;/rC:;;;;;;;;;;;; 1.4531904 0.8727395 0.5471415 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= 2346 NPrTT= 11521 LenC2= 2143 LenP2D= 7422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.97D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1237.81257508105 -1237.76121542609 0.051359654961 -1237.97991906629 -0.218703640196 -1237.98448672080 -0.004567654517 -1237.99589177359 -0.011405052784 -1237.99728946019 -0.001397686601 -1237.99745023134 -0.000160771152 -1237.99746667743 -0.000016446088 -1237.99757035561 -0.000103678183 -1237.99757054413 -0.000000188514 -1237.99757052022 0.000000023909 -1237.99757055125 -0.000000031037 -1237.99757055305 -0.000000001800 -1237.99757055326 -0.000000000208 -1237.99757055327 -0.000000000012 -1237.99757055326 0.000000000014 -1237.99757055 16 1.234150947706e+03 -4.026279220909e+03 1.004249729172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21018680. IVT= 57730 IEndB= 57730 NGot= 939524096 MDV= 919441411 LenX= 919441411 LenY= 919428426 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= 6328 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20989898. 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= 6328 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= 7.46D-15 2.56D-09 XBig12= 2.36D+02 9.16D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.46D-15 2.56D-09 XBig12= 9.13D+01 2.24D+00. 36 vectors produced by pass 2 Test12= 7.46D-15 2.56D-09 XBig12= 5.79D-01 1.65D-01. 36 vectors produced by pass 3 Test12= 7.46D-15 2.56D-09 XBig12= 1.13D-03 7.30D-03. 32 vectors produced by pass 4 Test12= 7.46D-15 2.56D-09 XBig12= 2.63D-07 8.85D-05. 12 vectors produced by pass 5 Test12= 7.46D-15 2.56D-09 XBig12= 5.82D-11 2.04D-06. 2 vectors produced by pass 6 Test12= 7.46D-15 2.56D-09 XBig12= 1.54D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 190 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.623 -0.162 96.450 -0.003 0.685 36.625 230.352 -0.404 184.355 -0.010 1.196 55.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT221.300S 2017-04-21T16:46:42.000+02:00 -100.73643 -100.73641 -14.06632 -14.05881 -14.05871 -10.06636 -10.06634 -10.03698 -9.92573 -9.21539 -9.21535 -7.04153 -7.04150 -7.02802 -7.02799 -7.02602 -7.02599 -1.00523 -0.89377 -0.89092 -0.80008 -0.79984 -0.72003 -0.63404 -0.61190 -0.55923 -0.48125 -0.46567 -0.42671 -0.40897 -0.40579 -0.37925 -0.37376 -0.35108 -0.32902 -0.30153 -0.29581 -0.29387 -0.28769 -0.25959 -0.25806 -0.12319 -0.12009 -0.05337 -0.01948 0.01148 0.08354 0.11146 0.13488 0.13857 0.15712 0.17299 0.17473 0.20511 0.21113 0.24266 0.24736 0.25468 0.30600 0.31790 0.32523 0.32607 0.34707 0.35900 0.35913 0.38577 0.44382 0.49760 0.50238 0.52561 0.53848 0.56214 0.56494 0.59239 0.60513 0.65284 0.67379 0.68438 0.69131 0.70494 0.70900 0.71335 0.75619 0.79965 0.80426 0.89705 0.94096 0.98338 1.06250 1.07958 1.11458 1.22083 1.29134 1.35319 1.37139 5.83875 5.85105 5.85886 5.86831 5.87147 5.87909 8.74187 8.85421 22.35176 22.37315 22.38306 22.59586 31.42170 31.45085 31.46996 217.63857 217.76784 1-A. 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