Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C F H H H H H H H H H 1 2 1 1 3 4 4 4 4 4 4 4 4 4 83.1160032 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3)/rA:14CSiCCFHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 346 RIJ-ON(X) (HFX calculated with O(N)) on functions 346 RIJ-COSX (HFX calculated with COS-X)) on IntName C3FH9Si_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 96 ENuc 249.3855128000 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 1.006e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec 6 14 6 6 9 1 1 1 1 1 1 1 1 1 83.1160032 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3)/rA:14CSiCCFHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; 0 1 Freq PBEh-3c RIJCOSX CPCM(CH2Cl2) freq scalfreq 0.95 cpcm surfacetype vdw_gaussian output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 0.00 0.00 0.00 0.00 0.00 0.00 131.78 148.28 150.45 180.49 180.93 223.21 264.31 266.93 591.19 678.54 680.08 683.62 757.50 758.51 767.61 847.09 847.73 880.72 1278.13 1278.21 1279.19 1415.56 1417.28 1417.70 1422.84 1423.10 1429.70 2955.79 2956.20 2956.50 3036.40 3037.24 3038.67 3045.44 3045.76 3046.10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.006138 -0.005386 0.001808 0.000222 0.000151 0.000235 -0.009661 -0.003238 0.000476 0.003094 0.005873 -0.002731 0.000226 0.001947 0.000098 -0.073274 0.018968 -0.268554 -0.104647 0.151797 0.210210 0.214338 -0.203979 0.070168 0.093245 -0.006206 0.320808 0.185072 0.094837 -0.253393 -0.337547 -0.108166 -0.070038 -0.189270 -0.126875 0.270522 0.089573 0.370668 -0.004075 0.117196 -0.199164 -0.278713 0.000861 0.011115 0.034125 0.001512 0.001499 -0.000076 -0.000151 0.004595 -0.022758 0.006264 -0.004856 -0.009778 -0.006754 -0.009442 -0.001233 -0.037308 0.012064 -0.039322 -0.044785 0.056986 0.114780 0.088128 -0.029601 0.061105 0.123106 -0.011679 0.320665 0.219177 0.112465 -0.309810 -0.364189 -0.090225 -0.103834 0.229726 0.150133 -0.331220 -0.080656 -0.428595 -0.005657 -0.131132 0.235323 0.299698 0.004180 -0.005622 -0.004813 -0.001492 0.000910 -0.000772 0.006143 0.007567 -0.026730 -0.019353 0.004197 0.029847 0.007968 -0.005399 0.001922 -0.137447 0.033736 -0.465742 -0.179434 0.270445 0.344986 0.353243 -0.344822 0.110042 -0.073535 0.005510 -0.288573 -0.142884 -0.082763 0.161694 0.256706 0.111638 0.023945 0.057382 0.051237 -0.050069 -0.079194 -0.119281 0.024516 -0.055827 0.077516 0.144698 0.136517 -0.162014 -0.000356 -0.034510 0.015288 -0.008777 0.162000 0.091319 -0.049052 -0.107910 -0.010122 0.099159 -0.118248 0.049397 -0.031105 0.394354 -0.081829 0.031211 0.109822 -0.402653 -0.025281 0.114141 -0.219546 -0.005237 0.332295 -0.078103 -0.043697 0.241957 0.259204 -0.102368 0.152918 0.187868 -0.065380 -0.125814 -0.034012 0.181809 -0.250228 0.020983 0.072546 -0.050446 -0.045878 0.194382 -0.074334 -0.009164 -0.138061 -0.014021 -0.034156 -0.001250 0.123755 -0.008084 0.130256 0.032849 0.214245 0.013757 -0.052130 -0.124135 -0.003492 -0.117621 -0.005390 -0.234814 -0.007505 0.113058 -0.205078 -0.169878 -0.113031 -0.163476 0.225445 -0.077942 0.233201 0.145531 0.198007 0.179580 0.164793 -0.118460 0.156946 0.274977 0.297692 0.088623 0.019042 0.257240 0.009385 -0.141917 0.392764 -0.034639 0.030921 0.068465 0.121025 0.031956 -0.007214 -0.129003 -0.006166 -0.067423 0.125671 -0.104739 0.024446 0.094213 0.028212 -0.012604 -0.128338 -0.057747 0.012844 0.258442 -0.068692 0.007893 0.253560 0.218384 0.283037 0.168974 -0.065529 0.035023 0.261712 -0.068939 0.028973 0.258248 0.067143 -0.346894 0.183681 -0.058056 0.008895 0.265901 -0.385062 0.092078 0.039936 -0.050547 0.013007 0.260623 -0.135501 -0.070891 0.123981 -0.081704 -0.141662 -0.011710 0.113924 -0.075793 -0.067563 -0.009418 0.095349 -0.051706 0.126958 0.217875 0.010440 -0.268226 -0.138465 0.251763 -0.199859 -0.060721 0.224661 0.009641 0.136843 0.160720 0.285448 -0.277852 -0.163689 0.167253 0.070482 -0.091029 0.162906 0.109290 -0.081406 0.200864 0.161583 0.041125 0.088623 0.204597 -0.039256 -0.193603 0.246746 -0.229539 0.035563 -0.080319 0.049065 -0.136946 0.081936 -0.038181 0.006407 0.121557 0.105632 -0.094701 -0.009582 -0.170395 0.213169 -0.127668 0.060208 0.270971 0.001118 0.037338 -0.081981 -0.323760 0.159050 0.165700 -0.134015 0.089574 0.101114 0.046517 0.173862 -0.020592 0.359868 0.241774 0.139684 -0.028728 0.162002 -0.198412 -0.014753 -0.358847 0.129531 -0.108742 -0.125842 -0.079593 -0.051498 -0.262780 -0.191369 -0.184197 0.044835 0.008649 -0.003467 -0.039856 -0.087654 0.253115 0.037174 0.228379 -0.051791 0.137538 0.029755 -0.009320 -0.125775 -0.224569 -0.203887 0.073683 -0.221254 -0.210369 0.076958 -0.168171 -0.158645 0.053746 -0.108464 0.286684 0.063444 -0.101167 0.288524 0.065842 -0.079708 0.222923 0.046341 0.253529 -0.052810 0.176540 0.201453 -0.043710 0.134936 0.250008 -0.060549 0.173471 0.003710 -0.063101 0.037878 0.092799 -0.052980 0.025623 -0.017978 0.129427 0.084544 -0.118190 0.009914 -0.161057 0.014129 -0.008292 0.005185 -0.225152 -0.130326 -0.013297 0.118704 0.188474 -0.071309 -0.169174 -0.047965 -0.014031 -0.110717 0.173629 -0.089772 0.038898 -0.127395 -0.113496 -0.203805 0.434877 -0.007561 -0.025336 -0.004449 0.135674 -0.564935 0.154275 -0.247490 -0.132129 0.082900 0.069981 -0.145689 -0.095863 0.104988 0.053316 0.095737 0.004974 0.089356 -0.100118 -0.066055 -0.020100 0.058548 -0.047785 0.008343 0.015282 0.001819 0.018894 -0.003256 -0.132778 -0.020900 -0.127082 -0.101352 -0.429442 -0.474109 0.032595 -0.092986 0.127724 0.101452 -0.020252 -0.222999 0.056628 0.074414 -0.455382 -0.019122 -0.234981 -0.022603 -0.074532 -0.190101 -0.047358 -0.073211 0.163312 -0.092863 0.142922 -0.048301 0.048230 -0.015757 0.000039 -0.001017 -0.000102 0.065258 0.021778 0.014123 -0.016735 -0.069080 0.001360 -0.000161 0.000156 0.000345 0.350203 0.176816 -0.013795 -0.169246 -0.340623 0.067245 0.104370 -0.103403 0.034512 -0.235030 0.314940 0.004422 -0.001692 -0.383690 -0.053692 -0.141325 -0.043142 -0.030391 0.349236 0.051264 0.163802 0.040488 0.146627 0.001574 -0.297710 0.195539 -0.174076 -0.008237 0.044008 0.016491 -0.071964 0.041124 -0.018004 -0.012035 -0.082776 0.068373 0.125568 -0.021497 -0.050209 0.022208 -0.012555 0.000739 0.177447 0.123555 -0.074821 0.007955 -0.062505 -0.037179 -0.056805 -0.108289 0.004482 0.142716 -0.319900 -0.191037 0.126137 -0.143050 -0.164091 -0.080191 0.340368 -0.017082 0.183114 -0.074896 0.334962 -0.412977 0.087080 -0.142431 0.244524 -0.033482 0.361987 0.062119 0.083593 0.094016 -0.041579 -0.074321 -0.003908 -0.029851 0.065386 -0.071833 0.029344 -0.037914 -0.014610 0.012469 0.021672 0.000127 0.223842 0.202801 -0.253247 0.316242 0.218135 -0.250275 -0.322083 -0.328410 -0.016918 -0.036574 0.146996 0.168372 -0.132674 0.310731 0.180041 0.115937 -0.301171 0.025381 0.172402 -0.015311 0.160870 -0.114955 0.058359 -0.042169 -0.032779 0.046809 0.044211 -0.017797 -0.043343 -0.082993 0.020948 -0.007568 -0.106495 0.002050 0.044506 -0.083036 0.076683 -0.019076 -0.063813 -0.058025 0.018639 0.249238 -0.148090 -0.134339 0.169944 -0.194682 -0.117833 0.162025 0.264036 0.270345 -0.005338 -0.070214 0.194119 0.162906 -0.116543 0.194022 0.154965 0.112605 -0.353083 0.006344 0.143934 -0.054882 0.251826 -0.354590 0.081861 -0.141470 0.147382 -0.007188 0.247339 -0.040836 -0.016751 0.012734 0.076610 0.066720 0.011265 -0.110630 -0.051545 -0.029712 -0.044280 -0.102680 -0.013930 -0.007213 -0.005830 0.000208 0.001882 -0.005955 0.007808 -0.063932 -0.095375 0.021566 -0.058753 -0.092204 0.014007 0.282691 -0.430749 -0.006661 -0.016686 0.459765 0.048282 0.203105 0.024495 0.039452 0.357806 0.035761 0.155538 -0.003446 0.186314 -0.022564 -0.368854 0.206093 -0.206928 0.091730 -0.094579 0.031187 -0.064180 0.077254 -0.020492 0.065174 -0.019146 -0.001550 0.007743 -0.084052 0.023017 0.005984 -0.007064 0.001694 -0.467590 -0.270533 0.017848 0.251199 0.451971 -0.074823 -0.160264 0.146995 -0.050973 -0.094424 0.130088 -0.008363 0.022080 -0.268007 -0.036137 -0.056009 -0.114782 -0.023384 0.327055 0.020715 0.159011 0.099896 0.112889 0.033760 -0.208336 0.127923 -0.105298 0.011930 -0.017558 -0.097089 -0.040056 0.013693 0.175216 0.016857 0.006199 -0.098148 0.036252 -0.011538 -0.091900 0.030077 -0.009805 -0.128757 -0.082312 -0.096290 0.188876 -0.162217 -0.044748 0.168060 0.312028 0.318099 -0.011234 -0.027230 0.130346 0.185095 -0.121795 0.117399 0.166637 0.137809 -0.424811 0.002126 0.058041 -0.058403 0.222435 -0.401597 0.095471 -0.168340 0.061490 0.039021 0.212403 -0.060518 -0.053938 0.015609 0.011801 -0.000520 0.002547 -0.017726 0.040606 0.007008 -0.095807 0.020689 -0.061415 -0.001126 0.000073 -0.000070 0.288000 0.094391 -0.094623 0.119527 0.241927 -0.154175 0.208681 0.232251 0.074336 0.117432 -0.120368 -0.047809 -0.001487 -0.146774 -0.080551 0.050627 -0.160956 0.046867 0.311307 0.098516 0.294436 0.435414 -0.094786 0.055769 0.236831 -0.218749 0.298404 0.070065 0.069660 -0.020401 -0.000904 -0.011970 0.001352 -0.033137 0.098213 0.017730 -0.024754 0.009060 -0.016817 0.000174 0.001048 -0.000557 -0.344882 -0.110159 0.123245 -0.149650 -0.306443 0.183773 -0.244128 -0.295832 -0.087278 0.266189 -0.266310 -0.121507 -0.008063 -0.358294 -0.176490 0.092321 -0.383151 0.103580 0.077119 0.025548 0.083699 0.116639 -0.036939 0.015233 0.071312 -0.062939 0.080772 -0.047957 -0.044903 0.014847 0.000681 -0.001588 -0.005166 -0.029709 0.084390 0.017119 0.068335 -0.014784 0.046085 -0.000898 0.000414 0.004101 0.245670 0.082561 -0.091520 0.109805 0.211280 -0.136223 0.176578 0.206261 0.062956 0.241104 -0.247289 -0.117450 -0.000723 -0.325326 -0.167415 0.086492 -0.349210 0.095011 -0.235715 -0.070854 -0.231344 -0.332832 0.072415 -0.042661 -0.181238 0.162238 -0.234757 -0.023918 0.024686 -0.002674 0.000153 -0.000306 0.000145 0.033188 0.010598 0.005962 -0.006747 -0.038048 -0.002188 -0.000084 0.000028 -0.000045 -0.124396 -0.054628 0.189781 0.144083 -0.030027 -0.255501 0.296269 -0.240654 0.099470 0.059607 -0.104442 -0.236070 -0.114481 0.079723 0.240055 -0.384273 -0.115407 -0.084395 -0.031769 0.018194 -0.280651 0.116405 0.435707 -0.001090 0.005806 0.052465 0.312079 -0.005918 0.018095 0.032384 -0.001323 0.000053 -0.000461 -0.020373 -0.007864 0.002257 0.024052 -0.008499 -0.035976 -0.000355 -0.000085 -0.000066 -0.252557 -0.020508 -0.241795 0.137983 -0.299216 -0.273047 0.208631 0.074844 0.083474 -0.074048 0.085604 0.098690 0.109964 -0.018734 -0.189341 0.251671 0.041521 0.063977 -0.344413 -0.200322 0.211665 0.251277 -0.019087 0.018004 -0.218268 0.335400 0.258372 0.009623 0.000763 0.030009 -0.000424 -0.001161 -0.000049 -0.001441 0.010619 -0.046711 -0.013457 -0.011707 0.015434 0.000162 -0.000411 0.000074 -0.134987 0.022442 -0.343326 0.020835 -0.250882 -0.068075 -0.015751 0.229115 0.006591 0.252571 -0.091551 0.461437 -0.260882 -0.313788 0.229793 0.029460 0.276300 -0.062471 0.137434 0.099154 -0.224190 -0.062718 0.203653 -0.008732 0.105634 -0.130454 0.024053 -0.015993 0.019571 0.011136 0.001640 0.007306 0.000258 0.023318 0.009487 -0.010125 0.008023 0.041005 0.001030 -0.000305 -0.001403 0.000020 -0.175824 -0.042908 0.016561 0.143677 -0.131596 -0.262755 0.261768 -0.106448 0.092898 0.125955 -0.113476 -0.038721 -0.171515 -0.026857 0.261334 -0.288630 0.003608 -0.086134 0.033592 -0.030406 0.351285 -0.127548 -0.518327 0.002045 -0.024309 -0.045571 -0.368389 -0.027482 0.023287 -0.019767 -0.007077 0.001728 -0.001602 -0.031620 -0.009228 -0.011809 -0.009316 0.001921 0.015737 0.001389 -0.000289 0.000315 -0.057348 -0.075604 0.404806 0.141839 0.124322 -0.225544 0.311526 -0.386664 0.097436 -0.034399 0.107683 0.314818 0.087699 -0.135637 -0.224132 0.406921 0.161260 0.079414 0.148260 0.087888 -0.106557 -0.113342 0.027497 -0.009266 0.095110 -0.143860 -0.103552 -0.002656 -0.010073 -0.030389 0.002332 -0.000453 -0.009995 0.004232 0.010109 -0.030937 0.018674 -0.003205 -0.024949 -0.000155 0.000008 0.000750 0.220125 0.002597 0.318734 -0.081117 0.310044 0.182225 -0.113936 -0.175743 -0.048546 0.211529 -0.099729 0.303823 -0.222002 -0.231862 0.220834 -0.057742 0.200915 -0.064459 -0.278428 -0.162825 0.191004 0.200411 -0.060330 0.019423 -0.182194 0.267161 0.169344 0.010072 0.009694 -0.003559 0.000451 -0.000154 0.000492 0.003630 -0.009874 -0.002171 -0.037716 0.007534 -0.029780 0.000012 -0.000005 -0.000203 0.053900 -0.147792 -0.029637 -0.128345 0.026564 -0.088880 -0.043907 0.008809 0.159688 0.083889 0.079045 -0.026510 -0.098034 0.023373 -0.066562 -0.029388 0.013111 0.117858 0.178999 -0.470530 -0.104926 -0.117810 0.029530 0.564074 0.374052 0.354673 -0.111857 0.018191 0.017314 -0.007007 -0.000792 0.000415 0.000034 0.014171 -0.037543 -0.010274 0.012918 -0.002593 0.011012 0.000080 -0.000036 -0.000120 0.096723 -0.265951 -0.053512 -0.224864 0.047994 -0.157177 -0.081117 0.016205 0.293421 0.316910 0.297609 -0.100980 -0.361737 0.083372 -0.247697 -0.118078 0.053020 0.470239 -0.060915 0.161483 0.036751 0.042425 -0.010541 -0.204092 -0.128314 -0.122145 0.039064 -0.029543 -0.027954 0.011858 0.000441 0.000926 -0.000001 0.010077 -0.026479 -0.007585 -0.004722 0.000971 -0.003851 -0.000031 -0.000058 0.000015 -0.156228 0.425071 0.086271 0.364399 -0.077499 0.254787 0.132891 -0.026207 -0.480784 0.221752 0.206977 -0.070840 -0.255608 0.059179 -0.175102 -0.084116 0.038018 0.335448 0.023404 -0.060649 -0.013349 -0.015009 0.004008 0.072318 0.045021 0.043435 -0.014054 -0.003194 0.005811 0.006878 0.000091 0.000032 -0.000170 -0.006563 -0.011588 0.041404 0.045900 -0.000996 -0.065537 0.000064 -0.000047 0.000083 0.023993 -0.069616 -0.012536 -0.006021 0.001895 -0.001962 0.019506 -0.001666 -0.068352 0.152843 0.148164 -0.040810 -0.166214 0.040082 -0.102603 0.091913 -0.050109 -0.354698 -0.106029 0.286140 0.046998 -0.119411 0.032638 0.663924 -0.324997 -0.306836 0.078803 0.000842 -0.016341 -0.044586 -0.000073 -0.000044 0.000371 -0.002813 -0.015959 0.068946 -0.018178 0.005040 0.027640 -0.000012 -0.000091 -0.000132 -0.076630 0.220780 0.034597 0.180523 -0.037332 0.113796 -0.114680 0.012859 0.387618 0.200521 0.194418 -0.050530 -0.317358 0.077980 -0.199982 0.151973 -0.081583 -0.579417 0.057370 -0.151205 -0.026750 0.050749 -0.012794 -0.281424 0.109869 0.104641 -0.025365 -0.003811 0.028174 0.072317 -0.000222 0.000088 0.000926 -0.004893 -0.009522 0.037048 -0.016889 -0.001902 0.024028 0.000114 -0.000004 -0.000333 0.128632 -0.372890 -0.059652 -0.271026 0.055737 -0.169609 0.189825 -0.020589 -0.642079 0.125186 0.122036 -0.033265 -0.149490 0.036703 -0.092983 0.083473 -0.045591 -0.320795 0.030987 -0.084154 -0.012939 0.043945 -0.012439 -0.246382 0.127449 0.119227 -0.031299 0.004175 -0.002709 0.005201 0.000556 0.000197 0.000102 0.085919 0.028116 0.014090 0.003387 0.009092 -0.002125 -0.000058 -0.000014 -0.000008 -0.007388 0.022390 0.005186 -0.054894 0.009555 -0.036427 0.010411 -0.001609 -0.032032 -0.495908 -0.495149 0.162821 -0.542964 0.147180 -0.371519 0.005902 0.009922 0.039379 0.022798 -0.054874 -0.011943 -0.003200 0.002553 0.020729 -0.063054 -0.056268 0.016559 0.002250 -0.003221 -0.002766 -0.000047 -0.000536 -0.000060 0.008474 0.002236 0.003986 -0.014137 -0.090248 -0.007631 0.000005 0.000053 0.000030 -0.012682 0.039311 0.007067 -0.004074 0.000495 -0.003364 -0.008763 0.000568 0.030311 -0.041118 -0.040560 0.013993 -0.067717 0.018267 -0.045811 0.006134 -0.002060 -0.016857 -0.280081 0.680210 0.142309 -0.017739 -0.012323 0.079283 0.467916 0.417123 -0.129434 -0.065011 0.059691 -0.025942 -0.000343 0.000379 -0.000163 0.006390 0.002664 -0.001920 -0.001763 -0.002250 0.001875 0.000031 -0.000039 0.000029 0.206975 -0.625581 -0.126576 0.596547 -0.104687 0.406450 -0.022291 0.012052 0.032195 -0.045443 -0.045369 0.014491 -0.025004 0.006567 -0.017972 -0.005953 0.004373 0.027333 -0.002703 0.006880 0.002084 0.003035 -0.001319 -0.018199 0.023321 0.021079 -0.006157 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 41 131.78 148.28 150.45 180.49 180.93 223.21 264.31 266.93 591.19 678.54 680.08 683.62 757.50 758.51 767.61 847.09 847.73 880.72 1278.13 1278.21 1279.19 1415.56 1417.28 1417.70 1422.84 1423.10 1429.70 2955.79 2956.20 2956.50 3036.40 3037.24 3038.67 3045.44 3045.76 3046.10 0.000000 0.000001 0.000001 0.000028 0.000044 0.000117 0.004890 0.004788 0.000017 0.000659 0.000642 0.000000 0.004529 0.004637 0.001238 0.013957 0.014046 0.019904 0.004251 0.004259 0.001399 0.000002 0.000007 0.000005 0.000385 0.000369 0.001014 0.000012 0.000016 0.000024 0.000037 0.000069 0.000290 0.000165 0.000132 0.000126 -0.000158 0.000501 0.000091 0.000263 -0.000933 -0.000082 0.000889 -0.000270 0.000486 0.004826 -0.001831 0.001083 0.002565 0.006101 0.000080 0.002905 0.000516 -0.010426 -0.035156 -0.060311 -0.004113 -0.057742 0.034495 -0.016242 -0.001228 0.000073 0.003939 0.021663 -0.012417 0.005955 0.012399 0.022069 0.001022 0.000120 -0.000323 -0.000088 -0.056912 0.032590 -0.015106 -0.033276 -0.059287 -0.003788 0.006015 -0.002302 -0.034596 0.088470 0.077137 0.013403 -0.074398 0.089152 -0.023730 -0.031160 0.010875 0.137169 0.063624 -0.002732 0.013996 -0.004504 -0.064609 0.007999 0.005071 -0.009631 -0.035786 -0.000552 0.001045 -0.000551 0.002364 -0.000061 0.001213 0.001225 0.001959 0.000348 -0.004401 -0.019085 -0.000999 0.018233 -0.004504 0.004091 -0.007252 0.001555 0.030962 -0.002151 0.000648 -0.002600 0.003630 -0.001762 -0.000219 -0.002046 -0.004452 0.000259 0.005637 -0.001343 -0.001754 -0.002939 -0.004705 0.006210 -0.002649 0.002407 0.016656 0.011869 0.004417 0.002230 -0.000489 -0.011454 -0.000730 -0.007671 0.007534 -0.003291 83.1160032 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3)/rA:14CSiCCFHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; Epsilon 9.0800 Refrac 1.4240 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C Si F H 2.0400 2.5200 1.7640 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 840 GEPOL Volume 857.0870 GEPOL Surface-area 500.3764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -508.38483979 249.38551280 -757.77035259 -1196.42663478 438.65628219 -0.00484938 -1014.45200460 506.06716481 2.00457978 24.999973412419 24.999973412419 49.999946824837 -27.502785485333 -2.253531512581 -29.756316997913 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1816.7820 -682.0231 -283.3194 -283.3162 -283.3117 -150.5215 -104.1159 -103.9998 -103.9991 -34.7607 -21.7140 -20.7368 -20.7355 -15.6859 -13.4651 -13.4647 -13.1301 -12.5002 -12.4920 -12.0072 -11.9050 -11.9022 -11.8328 -9.4782 -9.4754 2.8349 3.1474 3.9799 3.9832 5.1137 5.1215 5.7822 6.1310 6.1332 6.4051 6.9612 6.9895 6.9932 10.0601 12.4001 12.4020 13.3796 13.3823 14.2377 15.5813 15.5876 16.0497 17.4499 17.4579 17.8365 18.8909 18.8924 19.7463 23.4693 24.6111 24.6167 27.6354 27.7479 27.7552 28.2529 29.0220 29.0255 29.1849 30.3561 30.3590 33.2138 33.2398 35.0296 35.9007 35.9126 36.3182 37.8921 37.8961 41.5207 41.5570 46.8972 47.9513 51.0107 51.0316 51.6901 52.2295 52.2891 58.2403 61.5104 61.5205 63.6833 63.6907 63.7014 63.7825 65.0102 65.0529 79.1907 372.8178 374.2462 374.2608 891.8157 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C F H H H H H H H H H -0.991334 1.196993 -0.991916 -0.992114 -0.475013 0.250594 0.250847 0.249337 0.250914 0.250795 0.249469 0.251103 0.249622 0.250702 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C F H H H H H H H H H -0.581906 0.659206 -0.582068 -0.582080 -0.291340 0.152491 0.152523 0.154273 0.152517 0.152464 0.154402 0.152508 0.154637 0.152373 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C Si C C F H H H H H H H H H 6.9913 12.8030 6.9919 6.9921 9.4750 0.7494 0.7492 0.7507 0.7491 0.7492 0.7505 0.7489 0.7504 0.7493 6.0000 14.0000 6.0000 6.0000 9.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9913 1.1970 -0.9919 -0.9921 -0.4750 0.2506 0.2508 0.2493 0.2509 0.2508 0.2495 0.2511 0.2496 0.2507 3.6704 3.8003 3.6700 3.6696 0.9390 0.9011 0.9012 0.9009 0.9011 0.9011 0.9008 0.9011 0.9007 0.9011 3.6704 3.8003 3.6700 3.6696 0.9390 0.9011 0.9012 0.9009 0.9011 0.9011 0.9008 0.9011 0.9007 0.9011 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9392 0.9048 0.9048 0.9007 0.9389 0.9386 0.9105 0.9048 0.9049 0.9006 0.9048 0.9005 0.9049 0 1 0 5 0 6 0 7 1 2 1 3 1 4 2 8 2 9 2 10 3 11 3 12 3 13 -0.005559428 -508.377797968273 -1.75938 1.55823 -0.20116 0.57299 -0.50490 0.06808 7.46912 -6.59821 0.87090 0.89642 2.27853 298.15 1.00 92.19 -508.37779797 0.11053396 0.00566814 0.00141627 0.00141627 -508.25876333 0.00850068 0.11053396 0.11903464 -508.25876333 0.00094421 -508.25781912 -508.25781912 -0.04130031 -508.29911943 0.07867854