Gaussian 09 GINC-KIMIK2125 CBGUSER 000061273 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 201.96140959999997 0 1 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:11ClClFFFN2C3C3C3C3C3/rB:;;;;;s3;s1s7;s2s7;s4s6s8;s5s6s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6321.inp" -scrdir="/scratch/" chk=000061273.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 000061273 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 19 14 12 12 12 12 12 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 1 1 1 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 6 7 7 8 9 8 9 7 10 11 10 11 8 9 10 11 1.717 1.7166 1.3418 1.3432 1.3432 1.3519 1.3518 1.3906 1.3903 1.3855 1.3856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 8 1 1 7 2 2 7 4 4 6 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 8 9 9 7 10 10 7 11 11 6 8 8 6 9 9 116.368 120.1335 120.1255 119.741 120.9173 121.1788 117.9039 120.9252 121.1743 117.9005 116.7151 119.2447 124.0402 116.7187 119.2348 124.0464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 3 3 9 9 3 3 8 8 1 1 7 7 2 2 7 7 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 8 5 9 1 10 1 10 2 11 2 11 4 6 4 6 5 6 5 6 179.9665 -0.0005 -179.9761 -0.0152 -0.0109 179.9805 -179.9961 -0.0047 -0.0163 -179.9945 179.9689 -0.0094 0.0353 -179.9985 -179.9561 0.0101 0.002 -179.958 179.9802 0.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 2775 NPrTT= 14090 LenC2= 2466 LenP2D= 8553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02215 0.02229 0.02245 0.02252 0.02273 0.02293 0.02296 0.02316 0.22323 0.25000 0.25000 0.25000 0.25000 0.25000 0.25141 0.25192 0.30957 0.33940 0.43786 0.44122 0.46670 0.47434 0.51357 0.54028 0.55816 0.56499 0.56832 RFO step: Lambda=-2.33978382D-05 EMin= 2.21493286D-02 1 2 3 0.00157546 0.00000257 0.00000000 0.00000227 0.00000134 0.00000134 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.37828 3.37820 2.60570 2.61232 2.61234 2.52767 2.52762 2.67300 2.67298 2.66802 2.66808 2.07058 2.08546 2.08549 2.11224 2.11640 2.13863 2.02816 2.11645 2.13863 2.02810 2.03791 2.08165 2.16363 2.03793 2.08158 2.16367 -3.14151 -0.00004 3.14144 0.00002 -0.00001 -3.14154 3.14151 -0.00003 -0.00001 3.14152 -3.14153 0.00000 -0.00002 -3.14149 3.14151 0.00005 0.00011 3.14153 -3.14142 0.00000 -0.00033 -0.00032 0.00108 0.00166 0.00165 -0.00164 -0.00163 -0.00091 -0.00091 -0.00076 -0.00077 0.00094 0.00008 0.00008 -0.00016 -0.00023 0.00013 0.00010 -0.00023 0.00013 0.00011 0.00059 -0.00010 -0.00049 0.00059 -0.00009 -0.00050 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00409 0.00411 0.00283 0.00318 0.00318 -0.00230 -0.00229 -0.00033 -0.00032 -0.00022 -0.00024 0.00176 -0.00042 -0.00042 0.00084 -0.00006 0.00090 -0.00084 -0.00007 0.00091 -0.00084 0.00122 -0.00076 -0.00046 0.00122 -0.00076 -0.00046 0.00003 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00004 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00005 0.00000 -0.00002 -0.00328 -0.00325 0.00032 0.00123 0.00122 -0.00171 -0.00169 -0.00130 -0.00129 -0.00105 -0.00108 0.00267 0.00040 0.00039 -0.00080 -0.00103 -0.00006 0.00108 -0.00105 -0.00006 0.00111 0.00169 0.00034 -0.00202 0.00168 0.00037 -0.00204 -0.00016 0.00007 0.00024 -0.00007 -0.00002 -0.00010 0.00012 0.00003 0.00000 0.00010 -0.00013 -0.00003 0.00010 -0.00014 0.00018 -0.00005 -0.00016 0.00015 -0.00026 0.00005 0.00081 0.00086 0.00315 0.00441 0.00440 -0.00401 -0.00398 -0.00163 -0.00162 -0.00127 -0.00131 0.00444 -0.00001 -0.00003 0.00004 -0.00108 0.00085 0.00024 -0.00112 0.00085 0.00027 0.00291 -0.00043 -0.00248 0.00290 -0.00039 -0.00250 -0.00012 0.00009 0.00022 -0.00006 0.00000 -0.00008 0.00012 0.00004 0.00002 0.00010 -0.00009 -0.00002 0.00006 -0.00016 0.00014 -0.00008 -0.00018 0.00011 -0.00026 0.00003 3.37909 3.37906 2.60886 2.61673 2.61674 2.52366 2.52364 2.67136 2.67136 2.66674 2.66677 2.07501 2.08545 2.08546 2.11228 2.11531 2.13948 2.02839 2.11533 2.13948 2.02837 2.04082 2.08122 2.16115 2.04083 2.08119 2.16117 3.14155 0.00005 -3.14152 -0.00005 -0.00001 3.14156 -3.14156 0.00001 0.00001 -3.14157 3.14156 -0.00001 0.00004 3.14154 -3.14153 -0.00003 -0.00007 -3.14154 3.14150 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001657 0.000607 0.006259 0.001575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.288582e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 6 7 7 8 9 8 9 7 10 11 10 11 8 9 10 11 1.7877 1.7877 1.3789 1.3824 1.3824 1.3376 1.3376 1.4145 1.4145 1.4119 1.4119 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0011|-DE/DX = 0.0017|-DE/DX = 0.0017|-DE/DX = -0.0016|-DE/DX = -0.0016|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0008|-DE/DX = -0.0008 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 10 3 3 8 1 1 7 2 2 7 4 4 6 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 8 9 9 7 10 10 7 11 11 6 8 8 6 9 9 118.6352 119.488 119.4895 121.0225 121.2605 122.5347 116.2048 121.2637 122.5346 116.2017 116.7638 119.2696 123.9666 116.7649 119.2659 123.9692 -DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 11 11 10 10 3 3 9 9 3 3 8 8 1 1 7 7 2 2 7 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 8 5 9 1 10 1 10 2 11 2 11 4 6 4 6 5 6 5 180.0048 -0.0024 -180.0086 0.0009 -0.0004 180.0029 -180.0048 -0.0015 -0.0007 -180.0042 180.0036 0.0002 -0.0013 180.0061 -180.0047 0.0027 0.0063 -180.0033 180.0099 -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 0 201.96140959999997 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:11ClClFFFN2C3C3C3C3C3/rB:;;;;;s3;s1s7;s2s7;s4s6s8;s5s6s9;/rC:;;;;;;;;;;; 0.000000 5.409800 0.000000 2.962908 2.962482 0.000000 2.945658 5.787794 4.720693 0.000000 5.788067 2.945234 4.720411 4.588800 0.000000 3.986546 3.986190 4.137000 2.294429 2.294429 0.000000 2.708377 2.707963 1.341800 3.607453 3.607248 2.795200 0.000000 1.717003 3.994768 2.368019 2.354182 4.071699 2.417539 1.390572 0.000000 3.995005 1.716635 2.367729 4.071802 2.354182 2.417626 1.390349 2.405200 0.000000 2.707598 4.445023 3.611929 1.343161 3.513854 1.351918 2.378398 1.385545 2.728772 0.000000 4.445259 2.707295 3.611770 3.513776 1.343194 1.351833 2.378253 2.728636 1.385649 2.297500 0.000000 1.2653134 0.6495001 0.4291913 -14.06667 -10.07501 -10.07498 -10.06575 -10.01966 -10.01963 -9.23563 -9.23558 -7.06193 -7.06190 -7.04718 -7.04715 -7.04629 -7.04626 -1.19855 -1.18380 -1.18212 -0.95042 -0.87270 -0.86956 -0.77654 -0.73377 -0.65233 -0.63399 -0.57680 -0.56496 -0.51323 -0.50732 -0.49638 -0.48267 -0.45882 -0.45044 -0.44814 -0.39305 -0.39123 -0.37915 -0.37012 -0.36448 -0.33847 -0.32862 -0.31355 -0.28670 -0.28281 -0.25967 -0.10916 -0.09103 -0.06474 -0.01834 0.04009 0.04371 0.07911 0.08476 0.17099 0.19542 0.19920 0.20139 0.20490 0.26992 0.28268 0.28326 0.28802 0.31484 0.33137 0.33506 0.34487 0.35449 0.36966 0.39634 0.39968 0.43387 0.44777 0.45410 0.49944 0.53513 0.56766 0.61219 0.62561 0.64454 0.66121 0.66513 0.67705 0.70238 0.80423 0.81983 0.84523 0.86572 0.88040 0.89122 0.89498 0.91900 0.93373 0.94326 0.98487 1.02313 1.06197 1.07592 1.09560 1.14054 1.31430 1.83241 1.93294 1.94305 5.82831 5.83473 5.85287 5.86009 5.86153 5.86673 8.74234 8.88238 22.15538 22.41663 22.46269 22.55076 22.65468 31.45037 52.90724 52.95372 52.96297 217.64559 217.81234 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 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 -100.75532 -100.75530 -24.34594 -24.32811 -24.32811 -14.06667 -10.07501 -10.07498 -10.06575 -10.01966 -10.01963 -9.23563 -9.23558 -7.06193 -7.06190 -7.04718 -7.04715 -7.04629 -7.04626 -1.19855 -1.18380 -1.18212 -0.95042 -0.87270 -0.86956 -0.77654 -0.73377 -0.65233 -0.63399 -0.57680 -0.56496 -0.51323 -0.50732 -0.49638 -0.48267 -0.45882 -0.45044 -0.44814 -0.39305 -0.39123 -0.37915 -0.37012 -0.36448 -0.33847 -0.32862 -0.31355 -0.28670 -0.28281 -0.25967 -0.10916 -0.09103 -0.06474 -0.01834 0.04009 0.04371 0.07911 0.08476 0.17099 0.19542 0.19920 0.20139 0.20490 0.26992 0.28268 0.28326 0.28802 0.31484 0.33137 0.33506 0.34487 0.35449 0.36966 0.39634 0.39968 0.43387 0.44777 0.45410 0.49944 0.53513 0.56766 0.61219 0.62561 0.64454 0.66121 0.66513 0.67705 0.70238 0.80423 0.81983 0.84523 0.86572 0.88040 0.89122 0.89498 0.91900 0.93373 0.94326 0.98487 1.02313 1.06197 1.07592 1.09560 1.14054 1.31430 1.83241 1.93294 1.94305 5.82831 5.83473 5.85287 5.86009 5.86153 5.86673 8.74234 8.88238 22.15538 22.41663 22.46269 22.55076 22.65468 31.45037 52.90724 52.95372 52.96297 217.64559 217.81234 -0.00429 0.39716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04950 -0.10583 0.00002 0.00165 0.00000 0.00000 0.00000 0.00001 0.00044 0.00034 -0.00034 0.00322 0.01658 0.01988 0.01636 -0.01246 0.00390 -0.00991 0.00074 0.00254 0.00217 -0.00276 0.00000 -0.01026 0.00000 0.00000 -0.00693 0.00200 -0.00053 0.00000 0.00016 0.00000 0.00000 0.00013 0.00000 0.00045 0.00000 0.00000 0.00000 -0.00001 0.00755 0.00839 0.00290 0.00006 -0.00147 -0.00142 -0.00026 0.00780 0.00292 -0.00002 0.00364 -0.00020 -0.00381 0.00002 0.00000 -0.00070 -0.00963 0.00073 0.00077 -0.00090 0.00000 -0.00510 0.00000 0.00384 0.00063 0.00877 0.00437 0.00026 -0.00625 0.00000 0.00000 0.00144 -0.00140 0.00000 -0.00087 0.00261 -0.00571 -0.00003 0.00724 0.00000 -0.00041 0.00000 -0.00001 -0.00204 -0.00119 0.01013 -0.00465 0.00750 0.00199 0.00004 0.01472 -0.02116 0.00005 0.00112 0.00079 0.00092 0.00000 0.00000 0.00275 0.00190 0.00252 -0.00162 0.07834 -0.07822 -0.00079 -0.00004 0.00003 0.00037 -0.00035 -0.00001 -0.00011 0.00009 0.00009 -1.07258 1.07143 -0.00724 0.67114 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.13954 -0.29827 0.00006 0.00470 0.00000 0.00000 0.00000 0.00003 0.00138 0.00105 -0.00106 0.00963 0.04978 0.05969 0.04923 -0.03753 0.01176 -0.02989 0.00226 0.00771 0.00653 -0.00833 -0.00001 -0.03108 0.00000 0.00000 -0.02099 0.00604 -0.00159 0.00000 0.00050 0.00000 0.00000 0.00037 0.00001 0.00139 0.00000 0.00000 0.00001 -0.00002 0.02318 0.02575 0.00892 0.00019 -0.00459 -0.00448 -0.00084 0.02357 0.00876 -0.00005 0.01121 -0.00064 -0.01181 0.00005 -0.00001 -0.00174 -0.02824 0.00239 0.00207 -0.00245 0.00000 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 N 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 0.74384 1.22400 0.97491 1.00933 1.09845 0.92026 1.78634 1.79899 1.80264 0.22805 0.22675 0.22724 0.72206 0.88554 0.92305 0.57237 0.81829 0.94053 0.74384 1.22400 0.97491 1.00933 1.09845 0.92023 1.78635 1.79899 1.80264 0.22805 0.22675 0.22724 0.72211 0.88564 0.92306 0.57216 0.81824 0.94045 1.13097 0.86128 1.03138 0.90504 1.44039 1.10021 1.38912 0.47892 0.29929 0.48364 1.13098 0.86128 1.03065 0.90611 1.19926 1.34486 1.38582 0.34614 0.43204 0.48539 1.13098 0.86128 1.03065 0.90611 1.19922 1.34489 1.38581 0.34614 0.43206 0.48540 1.15969 0.83039 0.88771 0.72602 0.91077 1.14311 0.89515 -0.14575 0.29267 0.29112 1.17435 0.81399 0.78101 0.13435 0.96546 0.72227 0.85634 -0.25843 0.01349 0.14969 1.17418 0.81406 0.73644 0.68634 0.85397 0.91253 0.90195 -0.00644 0.10224 0.27644 1.17418 0.81406 0.73648 0.68611 0.85414 0.91261 0.90198 -0.00650 0.10231 0.27643 1.17431 0.81416 0.78143 0.17974 0.78749 0.88583 0.86046 0.01776 0.12615 0.16399 1.17431 0.81416 0.78144 0.17977 0.78750 0.88582 0.86042 0.01776 0.12621 0.16398 0.0010 1.7676 0.0008 1.7676 -76.0564 -82.1108 -71.1946 0.0013 -0.0014 -0.0014 0.3975 -5.6568 5.2593 0.0013 -0.0014 -0.0014 0.0115 -42.2955 0.0092 0.0021 -4.2366 0.0041 0.0037 -18.2392 0.0053 0.0007 -1620.3443 -909.4558 -67.5802 0.0268 0.0155 0.0238 0.0113 0.0383 0.0141 -417.0632 -284.2140 -151.2827 -0.0094 0.0053 0.0103 0 0 0 0 0 0 0 0 0 0 0 201.96140959999997 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:11ClClFFFN2C3C3C3C3C3/rB:;;;;;s3;s1s7;s2s7;s4s6s8;s5s6s9;/rC:;;;;;;;;;;; 0.000000 5.582010 0.000000 3.038669 3.038749 0.000000 3.064021 5.936208 4.821025 0.000000 5.936209 3.063947 4.821027 4.631051 0.000000 4.072392 4.072366 4.167246 2.316336 2.316338 0.000000 2.796625 2.796624 1.378879 3.671836 3.671809 2.788367 0.000000 1.787709 4.115993 2.412929 2.410968 4.149271 2.427485 1.414488 0.000000 4.116000 1.787668 2.412940 4.149313 2.410961 2.427519 1.414479 2.462481 0.000000 2.811420 4.554817 3.669664 1.382378 3.544786 1.337586 2.399547 1.411854 2.767461 0.000000 4.554803 2.811408 3.669671 3.544758 1.382392 1.337558 2.399526 2.767404 1.411886 2.300649 0.000000 1.2042013 0.6188356 0.4087699 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= 123 123 123 123 123 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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= 2775 NPrTT= 14090 LenC2= 2458 LenP2D= 8471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.46D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1464.06079573794 -1464.05952664395 0.001269093985 -1464.10636448050 -0.046837836545 -1464.11223169865 -0.005867218153 -1464.14011426395 -0.027882565300 -1464.14078914772 -0.000674883772 -1464.14088532747 -0.000096179745 -1464.14088816089 -0.000002833419 -1464.14105058976 -0.000162428869 -1464.14105059719 -0.000000007436 -1464.14105050643 0.000000090762 -1464.14105082551 -0.000000319081 -1464.14105083467 -0.000000009158 -1464.14105083510 -0.000000000430 -1464.14105083515 -0.000000000055 -1464.14105083514 0.000000000015 -1464.14105084 16 1.460054185086e+03 -5.049734416123e+03 1.334988396252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104093. IVT= 67964 IEndB= 67964 NGot= 4160749568 MDV= 4128669604 LenX= 4128669604 LenY= 4128653287 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77158238e-04 6.95425853e-01 3.20931312e-04 1 2 3 4 5 6 7 8 9 10 11 17 17 9 9 9 7 6 6 6 6 6 -0.033481110 0.019633286 -0.000004312 0.033668191 0.019735623 -0.000005850 -0.000018795 0.030822874 -0.000000698 -0.026416314 -0.017654976 0.000006292 0.026397066 -0.017650657 0.000013170 -0.000017839 0.011234129 0.000016576 -0.000139062 -0.017425491 0.000004992 0.005494577 -0.000884548 0.000013488 -0.005523076 -0.001129022 0.000010242 0.036397233 -0.013360218 -0.000017822 -0.036360871 -0.013320999 -0.000036076 0.036397233 0.016960611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1464.15200325276 -1464.15219171384 -0.000188461075 -1464.15215806382 0.000033650017 -1464.15232946129 -0.000171397474 -1464.15234096285 -0.000011501562 -1464.15234121885 -0.000000255998 -1464.15234126797 -0.000000049116 -1464.15234126961 -0.000000001644 -1464.15234127026 -0.000000000648 -1464.15234127031 -0.000000000046 -1464.15234127029 0.000000000014 -1464.15234127 11 1.459335123559e+03 -5.013119898911e+03 1.317166412598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104093. IVT= 67964 IEndB= 67964 NGot= 4160749568 MDV= 4128669604 LenX= 4128669604 LenY= 4128653287 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 N 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 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 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 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 N 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 0.74387 1.22397 0.97526 1.00943 1.10181 0.92068 1.78532 1.79848 1.80281 0.22845 0.22706 0.22739 0.70458 0.87570 0.92325 0.59542 0.83257 0.94951 0.74387 1.22397 0.97526 1.00943 1.10182 0.92068 1.78532 1.79848 1.80281 0.22845 0.22706 0.22739 0.70457 0.87572 0.92325 0.59538 0.83259 0.94950 1.13101 0.86126 1.03298 0.91073 1.43840 1.08264 1.39063 0.48315 0.31290 0.48950 1.13102 0.86125 1.03221 0.91154 1.19321 1.33169 1.38651 0.36210 0.43688 0.49140 1.13102 0.86125 1.03221 0.91155 1.19320 1.33169 1.38651 0.36211 0.43688 0.49140 1.15962 0.83047 0.88492 0.70105 0.92057 1.15125 0.90204 -0.17078 0.28930 0.28921 1.17446 0.81402 0.78040 0.20609 0.94812 0.70646 0.84505 -0.28346 0.01095 0.16571 1.17431 0.81410 0.73172 0.72698 0.82632 0.88845 0.88433 -0.00914 0.08883 0.27292 1.17431 0.81410 0.73172 0.72697 0.82633 0.88845 0.88433 -0.00915 0.08884 0.27292 1.17437 0.81420 0.77939 0.22675 0.78456 0.87069 0.85288 0.01684 0.12089 0.16793 1.17437 0.81420 0.77939 0.22677 0.78457 0.87067 0.85287 0.01683 0.12090 0.16793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F N C C C C C 0.074454 0.074478 -0.133202 -0.137809 -0.137821 0.042348 0.632194 -0.398820 -0.398830 0.191510 0.191498 0.00000 4.94283519e-05 6.44217832e-01 -8.65435645e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 1.6374 -0.0002 1.6374 -76.5064 -82.4426 -71.6317 0.0004 -0.0002 0.0003 0.3538 -5.5823 5.2285 0.0004 -0.0002 0.0003 0.0008 -45.5702 0.0001 -0.0008 -2.4455 0.0000 -0.0003 -19.3433 -0.0004 0.0003 -1696.0191 -949.5229 -68.3237 0.0127 -0.0028 0.0101 -0.0034 -0.0006 -0.0039 -436.7605 -299.3826 -158.1779 0.0021 -0.0011 0.0038 0 -1464.1523413 4.177E-9 9.756E-4 0.2630739,-4.1503285,3.8872545,0.0002981,-0.0001682,0.0002261 C01 [X(C5Cl2F3N1)] 0.0000494 0.6442178 -0.0000865 @ 0.000340197 -0.000070419 -0.000001204 -0.000330315 -0.000062013 -0.000000623 0.000001656 0.001079342 -0.000001880 -0.001539027 -0.000667822 -0.000003857 0.001533058 -0.000668640 -0.000006137 -0.000011012 0.003050553 -0.000003388 -0.000001134 -0.001597863 0.000002233 0.000738653 -0.000414572 -0.000001372 -0.000757169 -0.000441057 -0.000001384 0.002360867 -0.000113931 0.000007125 -0.002335776 -0.000093576 0.000010487 201.96140959999997 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:11ClClFFFN2C3C3C3C3C3/rB:;;;;;s3;s1s7;s2s7;s4s6s8;s5s6s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000061273 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5Cl2F3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.96140959999997 0 1 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:11ClClFFFN2C3C3C3C3C3/rB:;;;;;s3;s1s7;s2s7;s4s6s8;s5s6s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30714.inp" -scrdir="/scratch/" chk=000061273-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000061273 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 19 14 12 12 12 12 12 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 1 1 1 2 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 (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| 0.003050 0.000976 0.008886 0.002452 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.879816e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.4660268619 126 288 126 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 201.96140959999997 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:11ClClFFFN2C3C3C3C3C3/rB:;;;;;s3;s1s7;s2s7;s4s6s8;s5s6s9;/rC:;;;;;;;;;;; 0.000000 5.582010 0.000000 3.038668 3.038750 0.000000 3.064022 5.936207 4.821025 0.000000 5.936210 3.063947 4.821028 4.631051 0.000000 4.072392 4.072365 4.167246 2.316336 2.316338 0.000000 2.796625 2.796624 1.378880 3.671836 3.671809 2.788366 0.000000 1.787709 4.115992 2.412929 2.410967 4.149272 2.427485 1.414488 0.000000 4.116001 1.787667 2.412941 4.149313 2.410961 2.427519 1.414479 2.462482 0.000000 2.811421 4.554818 3.669665 1.382378 3.544787 1.337586 2.399547 1.411854 2.767461 0.000000 4.554803 2.811408 3.669672 3.544758 1.382392 1.337558 2.399526 2.767404 1.411885 2.300649 0.000000 C5Cl2F3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 201.96140959999997 AuxInfo=1/0/N:8,9,7,10,11,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2/rA:11ClClFFFN2C3C3C3C3C3/rB:;;;;;s3;s1s7;s2s7;s4s6s8;s5s6s9;/rC:;;;;;;;;;;; 1.2042013 0.6188357 0.4087699 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= 2775 NPrTT= 14090 LenC2= 2458 LenP2D= 8471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.46D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1464.06904056375 -1464.05851348967 0.010527074080 -1464.12099692399 -0.062483434327 -1464.11969327573 0.001303648267 -1464.15146045982 -0.031767184099 -1464.15206374681 -0.000603286988 -1464.15217171944 -0.000107972628 -1464.15217783894 -0.000006119504 -1464.15217981359 -0.000001974642 -1464.15234106267 -0.000161249086 -1464.15234122925 -0.000000166578 -1464.15234116883 0.000000060420 -1464.15234127209 -0.000000103256 -1464.15234127220 -0.000000000118 -1464.15234127265 -0.000000000442 -1464.15234127264 0.000000000004 -1464.15234127264 -0.000000000001 -1464.15234127 17 1.459335122732e+03 -5.013119913029e+03 1.317166422162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104041. IVT= 67912 IEndB= 67912 NGot= 402653184 MDV= 370573272 LenX= 370573272 LenY= 370556955 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= 8001 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33039836. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.05D-14 2.78D-09 XBig12= 2.79D+02 1.07D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.05D-14 2.78D-09 XBig12= 6.03D+01 1.92D+00. 33 vectors produced by pass 2 Test12= 1.05D-14 2.78D-09 XBig12= 8.02D-01 2.36D-01. 33 vectors produced by pass 3 Test12= 1.05D-14 2.78D-09 XBig12= 2.30D-03 1.01D-02. 33 vectors produced by pass 4 Test12= 1.05D-14 2.78D-09 XBig12= 2.29D-06 2.38D-04. 17 vectors produced by pass 5 Test12= 1.05D-14 2.78D-09 XBig12= 2.45D-09 8.82D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 2.78D-09 XBig12= 6.12D-13 1.55D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 184 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.782 0.000 85.710 0.000 -0.001 29.809 254.024 0.001 189.641 0.001 -0.003 41.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT248.200S Sun Jun 4 06:27:42 2017 -100.75805 -100.75804 -24.34291 -24.32550 -24.32549 -14.07590 -10.08392 -10.08389 -10.07509 -10.03351 -10.03349 -9.23647 -9.23644 -7.06338 -7.06337 -7.04809 -7.04808 -7.04731 -7.04731 -1.18003 -1.16533 -1.16337 -0.95952 -0.85850 -0.84997 -0.77546 -0.74042 -0.64605 -0.64102 -0.56850 -0.55804 -0.50484 -0.50171 -0.48847 -0.47833 -0.44967 -0.44292 -0.43926 -0.39071 -0.38560 -0.37360 -0.36869 -0.35683 -0.34208 -0.32799 -0.31395 -0.29406 -0.28804 -0.26638 -0.11558 -0.10471 -0.09501 -0.05370 0.00736 0.02936 0.05574 0.05649 0.15651 0.18878 0.18904 0.19696 0.20114 0.26461 0.28281 0.28367 0.28740 0.29524 0.32642 0.32695 0.33437 0.34182 0.36724 0.38730 0.39552 0.42498 0.45247 0.45749 0.47124 0.51819 0.56607 0.60700 0.62954 0.64154 0.66083 0.66228 0.67628 0.69532 0.80596 0.82648 0.84619 0.86146 0.87821 0.88246 0.88832 0.90686 0.92664 0.92957 0.97292 1.00400 1.04706 1.07125 1.09995 1.14208 1.30288 1.81694 1.92215 1.92549 5.82747 5.83163 5.84951 5.85565 5.85803 5.86266 8.71522 8.83770 22.14419 22.40667 22.44247 22.53182 22.62310 31.44074 52.90012 52.94932 52.95566 217.60990 217.75412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F N C C C C C 0.074454 0.074478 -0.133202 -0.137808 -0.137822 0.042347 0.632194 -0.398820 -0.398830 0.191510 0.191498 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F N C C C C C 0.074454 0.074478 -0.133202 -0.137808 -0.137822 0.042347 0.632194 -0.398820 -0.398830 0.191510 0.191498 0.00000 -3.08545781e-05 6.44216552e-01 8.66888074e-05 1.23782422e+02 3.35349751e-04 8.57098704e+01 1.44974152e-04 -1.09787623e-03 2.98094036e+01 -0.0020 -0.0019 -0.0016 1.7063 6.8890 13.0604 81.0932 102.2488 172.0019 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 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 81.0684 102.2434 172.0019 193.7045 207.4850 285.3323 293.1788 302.4979 355.2229 377.5350 385.3300 539.9151 563.5878 604.9406 634.6364 646.1560 725.6334 725.8744 973.7041 1012.0409 1064.0582 1344.6621 1349.1980 1377.0213 1384.8898 1541.7273 1563.5598 21.4204 21.8291 26.5494 15.1687 22.5145 21.3588 21.3792 13.7691 12.5319 21.2105 18.8649 15.7943 16.9494 12.4241 12.1569 13.3282 12.2226 14.2728 13.8662 13.7205 12.6948 12.4353 12.3882 12.3653 12.4421 12.0687 12.4268 0.0829 0.1344 0.4628 0.3353 0.5711 1.0245 1.0827 0.7423 0.9317 1.7812 1.6503 2.7127 3.1720 2.6788 2.8848 3.2787 3.7918 4.4308 7.7457 8.2797 8.4685 13.2475 13.2865 13.8146 14.0596 16.9015 17.8994 0.0000 0.0363 0.0142 2.7317 0.0076 0.6895 0.1684 0.0616 0.0000 1.5375 0.0473 1.4585 0.5891 0.3992 0.0000 2.5319 12.3283 98.3745 144.9512 14.3418 4.0130 51.3488 3.4789 382.1739 31.8557 136.5405 35.3229 17 17 9 9 9 7 6 6 6 6 6 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.61 0.00 0.00 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.37 0.00 0.00 0.37 0.00 0.00 -0.70 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 -0.36 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.12 0.00 0.00 -0.12 -0.34 0.41 0.00 0.34 0.41 0.00 0.00 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