Orca 5.0.4 RELEASE 1 2 3 4 14s10p6d 8s4p1d 8s4p1d 4s 5s4p3d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 Se F C H H H H 1 2 3 4 4 4 4 109.96910319999999 AuxInfo=1/0/N:3,2,1/CRV:3.3/rA:7nSe3FCHHHH/rB:s1;s1;s1;s3;s3;s3;/rC:.9756,.3632,-.6545;1.7208,-1.1131,-.2731;-.7915,-.0384,.0146;1.433,1.0965,.5355;-.7126,-.5056,.9959;-1.3478,.8995,.0817;-1.2776,-.702,-.7; 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 200 RIJ-ON(X) (HFX calculated with O(N)) on functions 200 RIJ-COSX (HFX calculated with COS-X)) on IntName CFH4Se_hess_orca HFTyp RHF Charge 1 Mult 1 NEL 52 Dim 70 ENuc 213.4588349880 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 1.279e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 34 9 6 1 1 1 1 109.96910319999999 AuxInfo=1/0/N:3,2,1/CRV:3.3/rA:7nSe3FCHHHH/rB:s1;s1;s1;s3;s3;s3;/rC:.9756,.3632,-.6545;1.7208,-1.1131,-.2731;-.7915,-.0384,.0147;1.433,1.0965,.5355;-.7126,-.5056,.9959;-1.3478,.8995,.0817;-1.2776,-.702,-.7; 1 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 163.90 249.30 577.99 749.44 799.85 918.49 981.24 1069.85 1400.32 1476.44 1485.99 2465.40 3115.64 3229.41 3255.61 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 -0.004281 -0.007999 -0.011268 0.025130 0.021275 0.045029 -0.008976 0.011572 -0.001821 -0.031332 0.023074 -0.020250 0.054863 -0.484175 -0.239414 0.192672 0.090375 0.565903 -0.247527 0.458487 -0.250532 0.040495 0.067667 -0.039801 -0.287486 -0.067687 0.115931 0.137661 -0.248769 0.058665 0.060127 0.072057 -0.046363 0.427891 -0.406748 -0.036923 -0.133783 -0.437060 0.300735 0.251631 -0.288876 0.016309 -0.092333 -0.022576 0.037307 -0.016088 0.015138 -0.001711 0.520411 0.090683 -0.185419 0.157626 0.077269 -0.117780 0.276030 0.076795 -0.170439 0.480797 0.079996 -0.195329 0.420459 0.168576 -0.197232 0.003835 0.000310 -0.007869 -0.007492 0.004967 0.004302 0.032570 -0.005826 -0.018667 -0.709392 -0.251030 0.419263 0.237858 0.163392 0.046671 0.188009 0.084531 0.061694 -0.263779 -0.045373 0.230125 -0.092094 0.163257 -0.047498 0.364463 -0.671876 0.193349 0.004689 0.030490 -0.012675 0.183254 -0.475159 0.218189 0.140314 0.025534 -0.029694 -0.084960 -0.017263 0.033228 0.050411 -0.021919 0.005861 0.005137 0.003043 0.012041 0.003495 -0.053709 -0.029157 -0.004594 -0.010557 -0.011368 -0.428806 0.834055 -0.319380 0.008073 0.032523 0.010836 0.076003 0.035054 0.020804 -0.068793 -0.001898 0.029501 -0.001670 -0.014008 0.008147 0.015904 0.004620 -0.011492 -0.027273 0.125584 -0.054805 -0.060448 0.036892 -0.002340 0.573061 -0.060561 -0.190144 -0.578776 -0.238190 0.324389 0.222190 -0.224379 0.099546 0.001458 -0.004551 -0.012781 0.001813 -0.004271 0.000041 0.040697 0.059224 0.107190 -0.475989 -0.032320 0.189724 -0.402555 -0.275321 -0.013787 -0.269442 -0.106798 -0.159768 0.514674 0.145738 -0.292970 0.003312 0.001345 -0.001210 0.000867 -0.002299 0.000565 0.098264 0.009195 -0.042693 0.017752 0.006240 -0.006891 -0.565625 0.091109 0.061668 -0.446887 -0.322863 0.260795 -0.451903 0.053923 0.277294 -0.000598 -0.000722 -0.002395 -0.000414 0.000877 0.000435 -0.023498 -0.020590 -0.043661 -0.030218 -0.025920 0.024679 -0.250599 0.432274 0.199112 0.192754 0.059636 0.650471 0.422698 -0.180597 -0.174637 -0.000218 0.001989 -0.000827 -0.001839 -0.000151 0.001229 -0.004259 0.055792 -0.020314 0.016905 -0.003292 0.001523 -0.302203 -0.473372 -0.234993 0.275796 0.199794 0.070502 0.111954 -0.540844 0.446678 -0.004129 -0.006265 -0.010481 0.000615 -0.000170 0.000445 -0.000270 0.000429 0.000577 0.314898 0.489091 0.813257 0.003603 0.003025 -0.000846 -0.000608 -0.001391 -0.000487 -0.002834 -0.001874 -0.006199 -0.000188 -0.000009 0.000043 0.000245 -0.000074 0.000004 -0.042168 0.002734 0.014139 0.002123 0.000641 0.000693 -0.048288 0.227630 -0.476064 0.335757 -0.577338 -0.040532 0.222986 0.318550 0.343997 0.000150 -0.000004 -0.000056 -0.000598 0.000213 0.000088 0.014282 -0.093303 0.001059 0.004917 0.003132 0.000893 -0.033800 0.175029 -0.400585 -0.373426 0.626733 0.044850 0.231626 0.303190 0.344934 -0.000117 -0.000007 0.000067 0.000073 0.000015 -0.000097 -0.031523 -0.005627 -0.091252 0.009061 0.001488 0.003224 0.057971 -0.312941 0.650538 0.018060 -0.040058 -0.016480 0.298308 0.418846 0.446587 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 163.90 249.30 577.99 749.44 799.85 918.49 981.24 1069.85 1400.32 1476.44 1485.99 2465.40 3115.64 3229.41 3255.61 0.000062 0.001388 0.000129 0.000213 0.003050 0.000774 0.000472 0.000542 0.000131 0.000855 0.001138 0.000181 0.000320 0.000416 0.000454 -0.006730 0.000228 -0.004027 0.035310 0.002017 -0.011709 0.009196 0.005834 -0.003297 -0.010106 -0.010325 -0.002127 -0.034888 0.042568 -0.004596 -0.001883 0.024080 0.013801 -0.003297 -0.017375 0.012605 -0.000695 -0.008724 -0.021575 -0.006480 0.006305 0.007026 0.008887 0.010905 0.025635 0.017048 -0.028504 0.005907 0.005008 0.006943 0.010371 0.017014 0.000850 -0.005414 -0.002993 0.020162 -0.000393 0.005237 0.001476 0.020603 109.96910319999999 AuxInfo=1/0/N:3,2,1/CRV:3.3/rA:7nSe3FCHHHH/rB:s1;s1;s1;s3;s3;s3;/rC:.9756,.3632,-.6545;1.7208,-1.1131,-.2731;-.7915,-.0384,.0146;1.433,1.0965,.5355;-.7126,-.5056,.9959;-1.3478,.8995,.0817;-1.2776,-.702,-.7; -2540.20319692 213.45883499 -2753.66203191 -3945.84411318 1192.18208128 -5077.81384781 2537.61065089 2.00102165 26.000039320939 26.000039320939 52.000078641878 -57.508436733619 -2.936491680479 -60.444928414098 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 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 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 -12405.1856 -1608.3719 -1443.5721 -1443.5057 -1443.4846 -690.0235 -291.2834 -231.1208 -173.7283 -173.5558 -173.4266 -71.8317 -71.7590 -71.6482 -71.5008 -71.4619 -42.7428 -30.7958 -26.9073 -22.2972 -21.3023 -21.0783 -19.6456 -19.2573 -18.4572 -17.0070 -7.7141 -5.8471 -4.1751 -1.1167 -0.7448 -0.4789 3.6159 5.1942 5.5760 6.3307 6.5984 7.2933 7.7296 9.3410 10.2974 11.0467 12.6418 16.2789 21.4373 21.8093 22.2676 22.9014 26.8401 27.9955 28.0926 28.3797 28.8336 29.7325 33.7971 34.4724 38.6638 42.1049 43.0359 51.5275 55.6319 55.7704 65.0169 78.1825 79.2393 81.5183 84.4652 86.5166 366.0490 881.0540 1.0000000 0 1 2 3 4 5 6 Se F C H H H H 0.928371 -0.368066 -0.834158 0.257860 0.345564 0.327683 0.342746 0 1 2 3 4 5 6 Se F C H H H H 0.941876 -0.254366 -0.438600 0.163568 0.196656 0.194764 0.196102 0 1 2 3 4 5 6 Se F C H H H H 33.0716 9.3681 6.8342 0.7421 0.6544 0.6723 0.6573 34.0000 9.0000 6.0000 1.0000 1.0000 1.0000 1.0000 0.9284 -0.3681 -0.8342 0.2579 0.3456 0.3277 0.3427 2.8506 0.9885 3.5759 0.9109 0.8516 0.8602 0.8537 2.8506 0.9885 3.5759 0.9109 0.8516 0.8602 0.8537 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9318 1.0063 0.8825 0.8462 0.8447 0.8517 0 1 0 2 0 3 2 4 2 5 2 6 -0.002090102 -2540.187351126935 -6.98418 5.99704 -0.98714 -1.45054 2.26152 0.81098 4.19279 -3.75130 0.44149 1.35169 3.43572 298.15 1.00 114.00 -2540.18735113 0.04998043 0.00158845 0.00141627 0.00141627 -2540.13294970 0.00442100 0.04998043 0.05440142 -2540.13294970 0.00094421 -2540.13200549 0.00000000 0.00262425 0.01143916 0.01905683 0.03312024 -2540.13200549 -0.03312024 -2540.16512573 0.02222540