Orca 5.0.4 RELEASE 1 2 3 4 5 10s7p1d 10s7p1d 8s4p1d 8s4p1d 4s 4s3p1d 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P C C C C O H H H H H H H H H H H 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 127.08096099999999 AuxInfo=1/0/N:4,6,3,5,7,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:18nS3PCCCCO1HHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.1626,1.9924,-.0304;-.0097,-.039,.8169;1.3308,-.6367,-.3094;2.7034,-.085,.0505;-1.4921,-.6821,-.0932;-2.8007,-.2801,.5743;.1611,1.951,-1.4953;.9593,2.3683,.6713;1.0764,-.3843,-1.3408;1.3268,-1.7272,-.2294;3.475,-.5605,-.5545;2.952,-.2548,1.0984;2.766,.9856,-.1452;-1.4569,-.3469,-1.1331;-1.3977,-1.7709,-.1127;-2.9214,.8033,.6079;-2.857,-.6501,1.5979;-3.6527,-.6829,.0269; 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 468 RIJ-ON(X) (HFX calculated with O(N)) on functions 468 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H11OPS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 133 ENuc 488.3332950668 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.839e-03 Time for diagonalization 0.018 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 0.020 sec 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 468 RIJ-ON(X) (HFX calculated with O(N)) on functions 468 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H11OPS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 133 ENuc 488.3605913730 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.837e-03 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 0.001 sec Total time needed 0.004 sec 16 15 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 127.08096099999999 AuxInfo=1/0/N:4,6,3,5,7,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:18nS3PCCCCO1HHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.1626,1.9924,-.0304;-.0097,-.039,.8169;1.3308,-.6367,-.3094;2.7034,-.085,.0505;-1.4921,-.6821,-.0932;-2.8007,-.2801,.5743;.1611,1.951,-1.4953;.9593,2.3683,.6713;1.0764,-.3843,-1.3408;1.3268,-1.7272,-.2294;3.475,-.5605,-.5545;2.952,-.2548,1.0984;2.766,.9856,-.1452;-1.4569,-.3469,-1.1331;-1.3977,-1.7709,-.1127;-2.9214,.8033,.6079;-2.857,-.6501,1.5979;-3.6527,-.6829,.0269; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -972.419621815655 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P C C C C O H H H H H H H H H H H 0.531956 0.255049 -0.400490 -0.372940 -0.403274 -0.373114 -0.653270 0.053304 0.150668 0.139717 0.136146 0.128197 0.129670 0.142749 0.141054 0.128929 0.131303 0.134345 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P C C C C O H H H H H H H H H H H 15.5925 14.7194 6.6416 6.6486 6.6535 6.6423 8.6767 0.8593 0.7135 0.7530 0.7612 0.7778 0.7735 0.7284 0.7470 0.7745 0.7732 0.7641 16.0000 15.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4075 0.2806 -0.6416 -0.6486 -0.6535 -0.6423 -0.6767 0.1407 0.2865 0.2470 0.2388 0.2222 0.2265 0.2716 0.2530 0.2255 0.2268 0.2359 3.1629 2.9316 3.6729 3.7183 3.6740 3.7090 1.7541 0.9233 0.8869 0.8957 0.9071 0.9084 0.9093 0.8887 0.8947 0.9112 0.9080 0.9075 3.1629 2.9316 3.6729 3.7183 3.6740 3.7090 1.7541 0.9233 0.8869 0.8957 0.9071 0.9084 0.9093 0.8887 0.8947 0.9112 0.9080 0.9075 -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 0.8594 1.4596 0.8134 0.9616 0.9587 0.1393 0.9707 0.8619 0.8988 0.9238 0.9235 0.9228 0.9677 0.8752 0.9028 0.9239 0.9243 0.9238 0 1 0 6 0 7 1 2 1 4 1 6 2 3 2 8 2 9 3 10 3 11 3 12 4 5 4 13 4 14 5 15 5 16 5 17 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P C C C C O H H H H H H H H H H H 0.407473 0.280563 -0.641581 -0.648582 -0.653497 -0.642268 -0.676660 0.140663 0.286486 0.247010 0.238797 0.222217 0.226546 0.271594 0.252969 0.225517 0.226833 0.235923 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 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 -2440.5991 -2115.8275 -529.3856 -284.5472 -284.4517 -284.0649 -284.0342 -226.3756 -185.8236 -168.9734 -168.9224 -168.7995 -133.8824 -133.8472 -133.7975 -30.2918 -24.1779 -23.3378 -21.6527 -20.1384 -18.8594 -16.6485 -14.7670 -14.3793 -13.8639 -13.4817 -12.8839 -12.6333 -11.9809 -11.9262 -11.6319 -11.1671 -11.0492 -10.0211 -8.8719 -8.3438 -7.3811 0.3318 1.3885 1.7138 2.2126 4.0304 4.3717 4.7188 4.9497 5.0900 5.2498 5.8402 5.9395 6.1624 6.2473 6.3120 6.6455 7.4262 10.7087 11.3653 11.7783 12.1846 13.0003 13.3579 13.6690 14.6820 14.7623 15.2214 15.6326 16.0886 16.5514 17.7683 18.1343 18.6525 19.0133 19.2993 20.6862 21.0825 21.8176 22.1401 22.2254 22.5794 23.1728 24.2611 25.3724 26.4091 27.0587 27.5315 27.6806 27.8496 28.2428 28.3960 28.8718 28.9360 29.0835 29.4972 30.2282 31.2237 31.9829 32.7347 33.1425 33.4027 34.5720 36.4289 39.7365 41.3736 42.9974 44.2789 44.6892 46.2729 52.2309 52.3613 52.9947 53.6941 54.2752 54.6361 54.9696 55.5528 56.0100 57.9555 58.2869 61.5447 62.4680 64.0069 64.4658 65.2313 65.3495 65.7385 66.1167 71.7618 71.8944 76.3939 371.0729 372.2166 379.2905 379.5748 694.2379 127.08096099999999 AuxInfo=1/0/N:4,6,3,5,7,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:18nS3PCCCCO1HHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:-.1619,1.9922,-.0299;-.0098,-.0393,.8172;1.3305,-.637,-.3093;2.7028,-.0845,.0498;-1.4922,-.6821,-.0931;-2.8007,-.2801,.5741;.1641,1.9506,-1.4944;.9594,2.3678,.6733;1.0755,-.3852,-1.3407;1.327,-1.7275,-.2293;3.4748,-.5603,-.5546;2.9516,-.2529,1.0979;2.7651,.9859,-.1471;-1.4567,-.347,-1.133;-1.3978,-1.7709,-.1126;-2.922,.8033,.6069;-2.8572,-.6493,1.598;-3.6526,-.6837,.027; -972.43382771 488.33329507 -1460.76712278 -2308.86323182 848.09610904 -1941.95790544 969.52407772 2.00300121 36.999921780597 36.999921780597 73.999843561195 -45.055019102615 -3.436333956434 -48.491353059049 -0.010301748 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 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 -2440.5993 -2115.8270 -529.3855 -284.5473 -284.4510 -284.0650 -284.0329 -226.3758 -185.8232 -168.9735 -168.9225 -168.7996 -133.8820 -133.8469 -133.7971 -30.2905 -24.1781 -23.3377 -21.6525 -20.1384 -18.8590 -16.6484 -14.7668 -14.3788 -13.8635 -13.4819 -12.8834 -12.6339 -11.9795 -11.9261 -11.6321 -11.1672 -11.0476 -10.0207 -8.8712 -8.3445 -7.3811 0.3326 1.3864 1.7130 2.2132 4.0314 4.3723 4.7184 4.9517 5.0892 5.2482 5.8410 5.9393 6.1649 6.2477 6.3124 6.6462 7.4275 10.7097 11.3645 11.7786 12.1851 13.0008 13.3570 13.6695 14.6811 14.7635 15.2233 15.6333 16.0910 16.5503 17.7691 18.1352 18.6537 19.0134 19.2988 20.6863 21.0838 21.8180 22.1392 22.2248 22.5810 23.1729 24.2601 25.3734 26.4094 27.0582 27.5301 27.6795 27.8491 28.2418 28.3984 28.8729 28.9360 29.0834 29.4953 30.2273 31.2342 31.9848 32.7347 33.1440 33.4004 34.5737 36.4271 39.7382 41.3746 42.9984 44.2783 44.6882 46.2762 52.2322 52.3603 52.9938 53.6962 54.2767 54.6360 54.9714 55.5532 56.0098 57.9545 58.2875 61.5454 62.4672 64.0092 64.4686 65.2342 65.3531 65.7414 66.1199 71.7638 71.8954 76.3915 371.0729 372.2161 379.2938 379.5762 694.2378 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P C C C C O H H H H H H H H H H H 0.407456 0.280574 -0.641519 -0.648701 -0.653471 -0.642289 -0.676690 0.140686 0.286490 0.247030 0.238799 0.222160 0.226686 0.271548 0.252978 0.225511 0.226842 0.235911 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P C C C C O H H H H H H H H H H H 0.531980 0.255052 -0.400455 -0.372976 -0.403276 -0.373127 -0.653325 0.053326 0.150675 0.139717 0.136143 0.128163 0.129730 0.142729 0.141067 0.128930 0.131302 0.134343 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P C C C C O H H H H H H H H H H H 15.5925 14.7194 6.6415 6.6487 6.6535 6.6423 8.6767 0.8593 0.7135 0.7530 0.7612 0.7778 0.7733 0.7285 0.7470 0.7745 0.7732 0.7641 16.0000 15.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4075 0.2806 -0.6415 -0.6487 -0.6535 -0.6423 -0.6767 0.1407 0.2865 0.2470 0.2388 0.2222 0.2267 0.2715 0.2530 0.2255 0.2268 0.2359 3.1627 2.9316 3.6729 3.7183 3.6740 3.7090 1.7540 0.9233 0.8869 0.8957 0.9071 0.9084 0.9093 0.8887 0.8947 0.9112 0.9080 0.9075 3.1627 2.9316 3.6729 3.7183 3.6740 3.7090 1.7540 0.9233 0.8869 0.8957 0.9071 0.9084 0.9093 0.8887 0.8947 0.9112 0.9080 0.9075 -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 0.8594 1.4595 0.8134 0.9616 0.9587 0.1392 0.9707 0.8619 0.8987 0.9239 0.9235 0.9228 0.9678 0.8753 0.9028 0.9239 0.9243 0.9238 0 1 0 6 0 7 1 2 1 4 1 6 2 3 2 8 2 9 3 10 3 11 3 12 4 5 4 13 4 14 5 15 5 16 5 17 -0.010302819 -972.419621639276 0.65598 -0.63656 0.01942 -6.94037 6.24733 -0.69304 -0.54084 1.29144 0.75061 1.02181 2.59722