Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1305,.4748,.2629;.0362,.2863,-.162;1.8327,.4992,-.4371;2.092,-.8347,3.0319;-2.7745,-2.1872,.8996;-3.1702,2.4908,-1.1554;3.0436,.5222,-1.558;2.8944,.2796,-2.4748;-1.0531,.1214,-.6238;-1.673,.8868,-.5161;3.6495,1.2673,-1.5697;-1.5009,-.7117,-.3257;-2.165,-2.1395,.1595;-2.4995,-2.7444,-.5068;1.7823,-1.1974,2.1987;2.304,-1.9868,2.036;-2.7757,2.1092,-.3677;-2.6947,2.8221,.2701;1.402,-.1564,.9786; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 277.7459469523 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) 3.330e-04 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 off 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 125 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 TolErr 1.000e-06 Smallest eigenvalue 2.099e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1305,.4748,.2629;.0362,.2863,-.162;1.8327,.4992,-.4371;2.092,-.8347,3.0319;-2.7745,-2.1872,.8996;-3.1702,2.4908,-1.1554;3.0436,.5222,-1.558;2.8944,.2796,-2.4748;-1.0531,.1214,-.6238;-1.673,.8868,-.5161;3.6495,1.2673,-1.5697;-1.5009,-.7117,-.3257;-2.165,-2.1395,.1595;-2.4995,-2.7444,-.5068;1.7823,-1.1974,2.1987;2.304,-1.9868,2.036;-2.7757,2.1092,-.3677;-2.6947,2.8221,.2701;1.402,-.1564,.9786; -458.05231336 277.74594695 -735.79826031 -1174.77486763 438.97660732 -913.38353971 455.33122635 2.00597606 30.000000239064 30.000000239064 60.000000478127 -30.116911112537 -2.677599692601 -32.794510805138 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 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 -534.4212 -534.4091 -534.4089 -534.4055 -534.3791 -534.3720 -35.1513 -34.6072 -34.4224 -34.4032 -34.2827 -33.8775 -20.9635 -20.6746 -20.5563 -20.2541 -20.2484 -20.2435 -20.2280 -17.5542 -16.7289 -16.1297 -16.0902 -15.5541 -14.7560 -14.3666 -14.2143 -14.1698 -14.1504 -14.0518 -0.5493 -0.2888 -0.0611 -0.0312 2.1166 2.1186 2.1221 2.1402 2.4613 4.0789 6.0266 6.2967 7.6481 17.8434 18.0063 18.4460 19.2820 19.4999 19.6156 20.3197 20.8403 20.9515 22.1372 22.4559 22.5429 22.5848 22.6247 23.2263 23.3809 23.9256 24.7243 24.7957 27.4750 27.7435 27.9416 28.1568 28.4693 28.6754 28.7623 29.0153 30.1679 32.1546 33.5370 34.0847 42.3800 43.6165 43.7774 44.3303 44.4777 44.5487 44.5755 44.5871 44.6172 44.6406 44.6947 44.7238 44.7888 44.8672 45.0697 45.1143 45.4543 46.7825 47.5313 48.1733 49.2444 49.9958 50.5788 61.5787 61.6047 61.6577 61.7248 68.6663 68.6797 68.6886 68.7167 69.0560 70.0673 73.0620 73.4509 78.2879 682.6310 684.5587 685.7545 685.9637 691.9913 694.8591 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.914985 0.521586 0.492197 0.457370 0.456240 0.457499 -0.828032 0.456259 -0.917740 0.492781 0.457511 0.491758 -0.827343 0.457172 -0.827104 0.456300 -0.829553 0.456439 0.491645 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9150 0.4784 0.5078 0.5426 0.5438 0.5425 8.8280 0.5437 8.9177 0.5072 0.5425 0.5082 8.8273 0.5428 8.8271 0.5437 8.8296 0.5436 0.5084 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9150 0.5216 0.4922 0.4574 0.4562 0.4575 -0.8280 0.4563 -0.9177 0.4928 0.4575 0.4918 -0.8273 0.4572 -0.8271 0.4563 -0.8296 0.4564 0.4916 1.6563 0.7344 0.7847 0.7733 0.7745 0.7734 1.7206 0.7746 1.6520 0.7842 0.7733 0.7846 1.7209 0.7735 1.7216 0.7744 1.7181 0.7745 0.7848 1.6563 0.7344 0.7847 0.7733 0.7745 0.7734 1.7206 0.7746 1.6520 0.7842 0.7733 0.7846 1.7209 0.7735 1.7216 0.7744 1.7181 0.7745 0.7848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3684 0.6164 0.6162 0.3627 0.1634 0.7728 0.7738 0.7727 0.7737 0.7727 0.6176 0.6166 0.1614 0.1633 0.7730 0.7738 0.1641 0.7735 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 12 12 13 14 15 14 18 16 17 -0.004658861 -458.018852372499 -0.01740 0.01681 -0.00059 0.12182 0.01853 0.14035 -0.07162 -0.00819 -0.07981 0.16146 0.41039 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1289,.478,.2635;.0376,.2822,-.1658;1.833,.505,-.4344;2.0944,-.8342,3.0321;-2.7741,-2.1876,.8984;-3.1708,2.4903,-1.153;3.0433,.52,-1.5562;2.8919,.2762,-2.4724;-1.0534,.1208,-.6249;-1.6724,.8864,-.5136;3.6512,1.2634,-1.5705;-1.5013,-.7125,-.3279;-2.1657,-2.1394,.1572;-2.501,-2.7447,-.5087;1.7831,-1.1938,2.1977;2.3018,-1.985,2.0334;-2.7746,2.1078,-.3665;-2.6923,2.8202,.2716;1.4009,-.1515,.9804; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 277.7968096365 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) 3.330e-04 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 off 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 125 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 TolErr 1.000e-06 Smallest eigenvalue 2.099e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1289,.478,.2635;.0376,.2822,-.1658;1.833,.505,-.4344;2.0944,-.8342,3.0321;-2.7741,-2.1876,.8984;-3.1708,2.4903,-1.153;3.0433,.52,-1.5562;2.8919,.2762,-2.4724;-1.0534,.1208,-.6249;-1.6724,.8864,-.5136;3.6512,1.2634,-1.5705;-1.5013,-.7125,-.3279;-2.1657,-2.1394,.1572;-2.501,-2.7447,-.5087;1.7831,-1.1938,2.1977;2.3018,-1.985,2.0334;-2.7746,2.1078,-.3665;-2.6923,2.8202,.2716;1.4009,-.1515,.9804; -458.05231740 277.79680964 -735.84912704 -1174.87790938 439.02878234 -913.38288804 455.33057063 2.00597752 30.000000652895 30.000000652895 60.000001305789 -30.116818470971 -2.677613216796 -32.794431687767 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 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 -534.4231 -534.4111 -534.4103 -534.4064 -534.3789 -534.3662 -35.1505 -34.6068 -34.4223 -34.4021 -34.2818 -33.8757 -20.9609 -20.6742 -20.5560 -20.2520 -20.2469 -20.2422 -20.2273 -17.5563 -16.7311 -16.1308 -16.0893 -15.5510 -14.7555 -14.3650 -14.2140 -14.1716 -14.1502 -14.0515 -0.5505 -0.2901 -0.0629 -0.0325 2.1123 2.1163 2.1187 2.1407 2.4652 4.0844 6.0331 6.3034 7.6489 17.8472 18.0044 18.4410 19.2799 19.5002 19.6102 20.3166 20.8393 20.9465 22.1379 22.4531 22.5408 22.5823 22.6245 23.2274 23.3788 23.9203 24.7287 24.7998 27.4743 27.7451 27.9385 28.1617 28.4740 28.6759 28.7677 29.0202 30.1686 32.1513 33.5396 34.0882 42.3823 43.6199 43.7758 44.3300 44.4793 44.5493 44.5764 44.5865 44.6180 44.6427 44.6925 44.7282 44.7882 44.8675 45.0698 45.1148 45.4569 46.7887 47.5324 48.1699 49.2406 49.9942 50.5740 61.5718 61.5998 61.6555 61.7207 68.6663 68.6741 68.6778 68.7071 69.0635 70.0828 73.0888 73.4773 78.2808 682.6302 684.5600 685.7575 685.9659 691.9992 694.8657 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.914821 0.521459 0.492117 0.457427 0.456257 0.457575 -0.828015 0.456245 -0.917878 0.492858 0.457494 0.491767 -0.827396 0.457198 -0.827202 0.456325 -0.829529 0.456410 0.491710 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9148 0.4785 0.5079 0.5426 0.5437 0.5424 8.8280 0.5438 8.9179 0.5071 0.5425 0.5082 8.8274 0.5428 8.8272 0.5437 8.8295 0.5436 0.5083 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9148 0.5215 0.4921 0.4574 0.4563 0.4576 -0.8280 0.4562 -0.9179 0.4929 0.4575 0.4918 -0.8274 0.4572 -0.8272 0.4563 -0.8295 0.4564 0.4917 1.6568 0.7345 0.7848 0.7733 0.7745 0.7734 1.7207 0.7746 1.6516 0.7841 0.7733 0.7845 1.7209 0.7735 1.7215 0.7744 1.7181 0.7745 0.7847 1.6568 0.7345 0.7848 0.7733 0.7745 0.7734 1.7207 0.7746 1.6516 0.7841 0.7733 0.7845 1.7209 0.7735 1.7215 0.7744 1.7181 0.7745 0.7847 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.3687 0.6165 0.6161 0.3625 0.1634 0.7727 0.7738 0.7726 0.7737 0.7727 0.6174 0.6166 0.1615 0.1633 0.7729 0.7737 0.1640 0.7735 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 12 12 13 14 15 14 18 16 17 -0.004660441 -458.018845733013 -0.01460 0.01662 0.00203 0.11454 0.01955 0.13409 -0.06923 -0.00790 -0.07712 0.15470 0.39322 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1283,.4816,.2646;.0364,.2871,-.1637;1.832,.506,-.4336;2.0981,-.8328,3.0322;-2.7737,-2.1879,.8961;-3.1719,2.4895,-1.1493;3.0429,.5172,-1.5545;2.8894,.2718,-2.4701;-1.0525,.1205,-.6262;-1.6731,.8851,-.5169;3.6533,1.2585,-1.5714;-1.4995,-.7132,-.3288;-2.166,-2.1395,.154;-2.5028,-2.7442,-.512;1.7837,-1.1895,2.1974;2.2995,-1.9824,2.0307;-2.7744,2.1049,-.3645;-2.6884,2.8164,.2742;1.3993,-.1478,.9821; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 277.8557640791 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) 3.330e-04 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 off 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 125 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 TolErr 1.000e-06 Smallest eigenvalue 2.097e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1283,.4816,.2646;.0364,.2871,-.1637;1.832,.506,-.4336;2.0981,-.8328,3.0322;-2.7737,-2.1879,.8961;-3.1719,2.4895,-1.1493;3.0429,.5172,-1.5545;2.8894,.2718,-2.4701;-1.0525,.1205,-.6262;-1.6731,.8851,-.5169;3.6533,1.2585,-1.5714;-1.4995,-.7132,-.3288;-2.166,-2.1395,.154;-2.5028,-2.7442,-.512;1.7837,-1.1895,2.1974;2.2995,-1.9824,2.0307;-2.7744,2.1049,-.3645;-2.6884,2.8164,.2742;1.3993,-.1478,.9821; -458.05233550 277.85576408 -735.90809958 -1174.99494330 439.08684372 -913.38213594 455.32980044 2.00597926 29.999999593051 29.999999593051 59.999999186101 -30.116708437385 -2.677630417694 -32.794338855079 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 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 -534.4257 -534.4117 -534.4108 -534.4033 -534.3835 -534.3653 -35.1505 -34.6074 -34.4217 -34.4036 -34.2819 -33.8748 -20.9589 -20.6738 -20.5562 -20.2503 -20.2454 -20.2406 -20.2298 -17.5602 -16.7338 -16.1316 -16.0909 -15.5504 -14.7557 -14.3636 -14.2144 -14.1718 -14.1538 -14.0507 -0.5520 -0.2918 -0.0644 -0.0347 2.1083 2.1155 2.1163 2.1371 2.4680 4.0905 6.0390 6.3107 7.6508 17.8491 17.9984 18.4380 19.2762 19.4967 19.6093 20.3095 20.8361 20.9471 22.1370 22.4520 22.5382 22.5809 22.6224 23.2284 23.3787 23.9159 24.7325 24.8050 27.4753 27.7471 27.9339 28.1642 28.4799 28.6751 28.7725 29.0251 30.1655 32.1530 33.5434 34.0857 42.3844 43.6182 43.7765 44.3310 44.4811 44.5492 44.5774 44.5875 44.6141 44.6444 44.6917 44.7278 44.7818 44.8659 45.0693 45.1132 45.4591 46.7884 47.5277 48.1664 49.2374 49.9913 50.5806 61.5659 61.5942 61.6524 61.7158 68.6591 68.6693 68.6724 68.6997 69.0713 70.1004 73.1182 73.5117 78.2873 682.6295 684.5608 685.7604 685.9702 692.0133 694.8710 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.914878 0.521350 0.492106 0.457514 0.456246 0.457624 -0.828006 0.456181 -0.917922 0.492801 0.457533 0.491785 -0.827419 0.457230 -0.827252 0.456323 -0.829451 0.456429 0.491804 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9149 0.4786 0.5079 0.5425 0.5438 0.5424 8.8280 0.5438 8.9179 0.5072 0.5425 0.5082 8.8274 0.5428 8.8273 0.5437 8.8295 0.5436 0.5082 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9149 0.5214 0.4921 0.4575 0.4562 0.4576 -0.8280 0.4562 -0.9179 0.4928 0.4575 0.4918 -0.8274 0.4572 -0.8273 0.4563 -0.8295 0.4564 0.4918 1.6567 0.7346 0.7848 0.7733 0.7745 0.7733 1.7207 0.7746 1.6517 0.7841 0.7733 0.7845 1.7208 0.7735 1.7214 0.7744 1.7184 0.7745 0.7846 1.6567 0.7346 0.7848 0.7733 0.7745 0.7733 1.7207 0.7746 1.6517 0.7841 0.7733 0.7845 1.7208 0.7735 1.7214 0.7744 1.7184 0.7745 0.7846 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.3686 0.6165 0.6160 0.3627 0.1634 0.7727 0.7738 0.7726 0.7738 0.7727 0.6173 0.6166 0.1617 0.1632 0.7729 0.7737 0.1641 0.7735 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 12 12 13 14 15 14 18 16 17 -0.004662615 -458.018852552044 -0.01547 0.01618 0.00071 0.10991 0.02033 0.13024 -0.06947 -0.00744 -0.07691 0.15125 0.38445 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1267,.4871,.2664;.0356,.2902,-.1627;1.8308,.5086,-.4317;2.1039,-.8292,3.0315;-2.7733,-2.1884,.8915;-3.1734,2.4884,-1.1433;3.042,.5124,-1.5524;2.8861,.2648,-2.4668;-1.0515,.12,-.6285;-1.674,.8833,-.519;3.6564,1.2504,-1.5727;-1.4977,-.715,-.3335;-2.166,-2.1409,.1494;-2.5053,-2.7432,-.5172;1.7835,-1.1837,2.1984;2.2966,-1.9771,2.0269;-2.7742,2.1018,-.3602;-2.6834,2.8125,.2787;1.3977,-.1407,.9854; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 277.9158397020 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) 3.330e-04 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 off 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 125 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 TolErr 1.000e-06 Smallest eigenvalue 2.097e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1267,.4871,.2664;.0356,.2902,-.1627;1.8308,.5086,-.4317;2.1039,-.8292,3.0315;-2.7733,-2.1884,.8915;-3.1734,2.4884,-1.1433;3.042,.5124,-1.5524;2.8861,.2648,-2.4668;-1.0515,.12,-.6285;-1.674,.8833,-.519;3.6564,1.2504,-1.5727;-1.4977,-.715,-.3335;-2.166,-2.1409,.1494;-2.5053,-2.7432,-.5172;1.7835,-1.1837,2.1984;2.2966,-1.9771,2.0269;-2.7742,2.1018,-.3602;-2.6834,2.8125,.2787;1.3977,-.1407,.9854; -458.05234398 277.91583970 -735.96818368 -1175.11054617 439.14236248 -913.38290241 455.33055843 2.00597760 29.999998687011 29.999998687011 59.999997374023 -30.116791144598 -2.677652752005 -32.794443896602 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 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 -534.4265 -534.4118 -534.4103 -534.4051 -534.3881 -534.3664 -35.1511 -34.6101 -34.4253 -34.4073 -34.2848 -33.8751 -20.9585 -20.6702 -20.5546 -20.2545 -20.2477 -20.2430 -20.2336 -17.5638 -16.7374 -16.1337 -16.0933 -15.5523 -14.7592 -14.3629 -14.2159 -14.1737 -14.1571 -14.0521 -0.5533 -0.2928 -0.0646 -0.0349 2.1086 2.1149 2.1177 2.1338 2.4682 4.0904 6.0375 6.3085 7.6480 17.8541 17.9901 18.4325 19.2765 19.4943 19.6077 20.3049 20.8320 20.9492 22.1364 22.4545 22.5397 22.5821 22.6216 23.2292 23.3803 23.9099 24.7367 24.8129 27.4755 27.7511 27.9341 28.1612 28.4822 28.6655 28.7672 29.0270 30.1618 32.1547 33.5438 34.0828 42.3850 43.6146 43.7754 44.3292 44.4766 44.5449 44.5748 44.5852 44.6092 44.6421 44.6882 44.7235 44.7749 44.8659 45.0676 45.1115 45.4582 46.7913 47.5219 48.1608 49.2362 49.9894 50.5790 61.5691 61.5964 61.6516 61.7168 68.6628 68.6722 68.6783 68.7058 69.0636 70.0991 73.1278 73.5186 78.2832 682.6294 684.5635 685.7639 685.9734 692.0158 694.8711 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.914766 0.521214 0.492035 0.457568 0.456224 0.457682 -0.828039 0.456142 -0.917996 0.492760 0.457586 0.491758 -0.827340 0.457179 -0.827143 0.456269 -0.829379 0.456475 0.491770 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9148 0.4788 0.5080 0.5424 0.5438 0.5423 8.8280 0.5439 8.9180 0.5072 0.5424 0.5082 8.8273 0.5428 8.8271 0.5437 8.8294 0.5435 0.5082 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9148 0.5212 0.4920 0.4576 0.4562 0.4577 -0.8280 0.4561 -0.9180 0.4928 0.4576 0.4918 -0.8273 0.4572 -0.8271 0.4563 -0.8294 0.4565 0.4918 1.6568 0.7347 0.7848 0.7732 0.7745 0.7733 1.7206 0.7747 1.6517 0.7841 0.7733 0.7846 1.7209 0.7735 1.7217 0.7745 1.7186 0.7744 0.7846 1.6568 0.7347 0.7848 0.7732 0.7745 0.7733 1.7206 0.7747 1.6517 0.7841 0.7733 0.7846 1.7209 0.7735 1.7217 0.7745 1.7186 0.7744 0.7846 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.3687 0.6166 0.6159 0.3627 0.1634 0.7726 0.7738 0.7725 0.7738 0.7726 0.6171 0.6166 0.1620 0.1632 0.7730 0.7738 0.1642 0.7735 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 12 12 13 14 15 14 18 16 17 -0.004665132 -458.018858053190 -0.01203 0.01554 0.00350 0.10568 0.02144 0.12712 -0.07501 -0.00623 -0.08124 0.15090 0.38357 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1246,.4936,.268;.0351,.2925,-.1632;1.8294,.5127,-.4295;2.1104,-.8229,3.0315;-2.7727,-2.1901,.8847;-3.1754,2.4875,-1.1352;3.0409,.5053,-1.5502;2.8823,.2553,-2.4635;-1.0505,.1195,-.6314;-1.6741,.882,-.5209;3.6592,1.2398,-1.5739;-1.4957,-.7158,-.3358;-2.1663,-2.1426,.1418;-2.5079,-2.7428,-.5254;1.784,-1.1757,2.2001;2.2939,-1.9702,2.0245;-2.7741,2.0987,-.3543;-2.6781,2.8082,.2852;1.3956,-.1336,.9878; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 277.9764486680 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) 3.330e-04 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 off 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 125 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 TolErr 1.000e-06 Smallest eigenvalue 2.097e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1246,.4936,.268;.0351,.2925,-.1632;1.8294,.5127,-.4295;2.1104,-.8229,3.0315;-2.7727,-2.1901,.8847;-3.1754,2.4875,-1.1352;3.0409,.5053,-1.5502;2.8823,.2553,-2.4635;-1.0505,.1195,-.6314;-1.6741,.882,-.5209;3.6592,1.2398,-1.5739;-1.4957,-.7158,-.3358;-2.1663,-2.1426,.1418;-2.5079,-2.7428,-.5254;1.784,-1.1757,2.2001;2.2939,-1.9702,2.0245;-2.7741,2.0987,-.3543;-2.6781,2.8082,.2852;1.3956,-.1336,.9878; -458.05235505 277.97644867 -736.02880372 -1175.22663582 439.19783210 -913.38387305 455.33151800 2.00597551 29.999997676268 29.999997676268 59.999995352535 -30.116853692490 -2.677669679420 -32.794523371910 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 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 -534.4291 -534.4144 -534.4101 -534.4082 -534.3920 -534.3678 -35.1546 -34.6129 -34.4285 -34.4095 -34.2876 -33.8773 -20.9581 -20.6674 -20.5528 -20.2595 -20.2506 -20.2453 -20.2374 -17.5682 -16.7407 -16.1361 -16.0949 -15.5555 -14.7662 -14.3632 -14.2173 -14.1767 -14.1602 -14.0526 -0.5554 -0.2945 -0.0656 -0.0357 2.1075 2.1130 2.1184 2.1313 2.4678 4.0902 6.0332 6.3060 7.6443 17.8567 17.9793 18.4306 19.2773 19.4952 19.6116 20.2971 20.8319 20.9502 22.1338 22.4539 22.5392 22.5810 22.6191 23.2287 23.3805 23.9038 24.7408 24.8221 27.4754 27.7534 27.9296 28.1582 28.4817 28.6583 28.7625 29.0297 30.1544 32.1511 33.5464 34.0795 42.3847 43.6071 43.7692 44.3272 44.4761 44.5398 44.5724 44.5829 44.6046 44.6391 44.6832 44.7207 44.7675 44.8658 45.0646 45.1085 45.4576 46.7936 47.5119 48.1509 49.2332 49.9905 50.5850 61.5686 61.5962 61.6499 61.7162 68.6632 68.6721 68.6796 68.7072 69.0481 70.0906 73.1329 73.5277 78.2827 682.6284 684.5648 685.7641 685.9744 692.0205 694.8732 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.914491 0.520943 0.491892 0.457684 0.456177 0.457741 -0.828061 0.456134 -0.917849 0.492660 0.457616 0.491712 -0.827378 0.457237 -0.827151 0.456238 -0.829311 0.456507 0.491700 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9145 0.4791 0.5081 0.5423 0.5438 0.5423 8.8281 0.5439 8.9178 0.5073 0.5424 0.5083 8.8274 0.5428 8.8272 0.5438 8.8293 0.5435 0.5083 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9145 0.5209 0.4919 0.4577 0.4562 0.4577 -0.8281 0.4561 -0.9178 0.4927 0.4576 0.4917 -0.8274 0.4572 -0.8272 0.4562 -0.8293 0.4565 0.4917 1.6573 0.7349 0.7850 0.7731 0.7745 0.7732 1.7206 0.7747 1.6519 0.7842 0.7732 0.7846 1.7209 0.7735 1.7217 0.7745 1.7187 0.7744 0.7847 1.6573 0.7349 0.7850 0.7731 0.7745 0.7732 1.7206 0.7747 1.6519 0.7842 0.7732 0.7846 1.7209 0.7735 1.7217 0.7745 1.7187 0.7744 0.7847 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.3689 0.6168 0.6159 0.3629 0.1633 0.7725 0.7738 0.7725 0.7738 0.7726 0.6170 0.6167 0.1622 0.1632 0.7729 0.7738 0.1643 0.7734 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 12 12 13 14 15 14 18 16 17 -0.004667977 -458.018862445498 -0.00692 0.01490 0.00798 0.10060 0.02287 0.12348 -0.07773 -0.00577 -0.08350 0.14927 0.37942 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1246,.4936,.268;.0351,.2925,-.1632;1.8294,.5127,-.4295;2.1104,-.8229,3.0315;-2.7727,-2.1901,.8847;-3.1754,2.4875,-1.1352;3.0409,.5053,-1.5502;2.8823,.2553,-2.4635;-1.0505,.1195,-.6314;-1.6741,.882,-.5209;3.6592,1.2398,-1.5739;-1.4957,-.7158,-.3358;-2.1663,-2.1426,.1418;-2.5079,-2.7428,-.5254;1.784,-1.1757,2.2001;2.2939,-1.9702,2.0245;-2.7741,2.0987,-.3543;-2.6781,2.8082,.2852;1.3956,-.1336,.9878; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 277.9764486680 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) 3.330e-04 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 off 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 125 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 TolErr 1.000e-06 Smallest eigenvalue 2.097e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:1.1246,.4936,.268;.0351,.2925,-.1632;1.8294,.5127,-.4295;2.1104,-.8229,3.0315;-2.7727,-2.1901,.8847;-3.1754,2.4875,-1.1352;3.0409,.5053,-1.5502;2.8823,.2553,-2.4635;-1.0505,.1195,-.6314;-1.6741,.882,-.5209;3.6592,1.2398,-1.5739;-1.4957,-.7158,-.3358;-2.1663,-2.1426,.1418;-2.5079,-2.7428,-.5254;1.784,-1.1757,2.2001;2.2939,-1.9702,2.0245;-2.7741,2.0987,-.3543;-2.6781,2.8082,.2852;1.3956,-.1336,.9878; -458.05235417 277.97644867 -736.02880284 -1175.22662863 439.19782579 -913.38381339 455.33145922 2.00597564 29.999997675864 29.999997675864 59.999995351728 -30.116852143338 -2.677669770856 -32.794521914194 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 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 -534.4313 -534.4141 -534.4117 -534.4058 -534.3921 -534.3659 -35.1541 -34.6130 -34.4289 -34.4098 -34.2878 -33.8769 -20.9576 -20.6670 -20.5524 -20.2601 -20.2506 -20.2456 -20.2376 -17.5682 -16.7409 -16.1363 -16.0952 -15.5552 -14.7655 -14.3628 -14.2178 -14.1768 -14.1604 -14.0527 -0.5555 -0.2946 -0.0657 -0.0358 2.1072 2.1131 2.1182 2.1313 2.4678 4.0902 6.0334 6.3061 7.6447 17.8570 17.9794 18.4307 19.2772 19.4952 19.6115 20.2970 20.8319 20.9502 22.1340 22.4537 22.5388 22.5809 22.6189 23.2286 23.3804 23.9039 24.7409 24.8222 27.4755 27.7531 27.9291 28.1580 28.4817 28.6581 28.7621 29.0296 30.1548 32.1514 33.5467 34.0799 42.3846 43.6076 43.7697 44.3274 44.4761 44.5393 44.5720 44.5827 44.6045 44.6390 44.6832 44.7205 44.7675 44.8653 45.0645 45.1082 45.4573 46.7937 47.5124 48.1511 49.2332 49.9906 50.5852 61.5682 61.5959 61.6498 61.7159 68.6630 68.6720 68.6792 68.7069 69.0485 70.0909 73.1332 73.5280 78.2833 682.6281 684.5641 685.7634 685.9736 692.0218 694.8750 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.914457 0.520929 0.491880 0.457697 0.456185 0.457742 -0.828059 0.456133 -0.917823 0.492651 0.457614 0.491705 -0.827400 0.457247 -0.827182 0.456252 -0.829314 0.456509 0.491692 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9145 0.4791 0.5081 0.5423 0.5438 0.5423 8.8281 0.5439 8.9178 0.5073 0.5424 0.5083 8.8274 0.5428 8.8272 0.5437 8.8293 0.5435 0.5083 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9145 0.5209 0.4919 0.4577 0.4562 0.4577 -0.8281 0.4561 -0.9178 0.4927 0.4576 0.4917 -0.8274 0.4572 -0.8272 0.4563 -0.8293 0.4565 0.4917 1.6573 0.7350 0.7850 0.7731 0.7745 0.7732 1.7206 0.7747 1.6519 0.7842 0.7732 0.7846 1.7208 0.7735 1.7217 0.7745 1.7187 0.7744 0.7847 1.6573 0.7350 0.7850 0.7731 0.7745 0.7732 1.7206 0.7747 1.6519 0.7842 0.7732 0.7846 1.7208 0.7735 1.7217 0.7745 1.7187 0.7744 0.7847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3689 0.6168 0.6159 0.3629 0.1633 0.7725 0.7738 0.7725 0.7738 0.7726 0.6170 0.6168 0.1622 0.1632 0.7729 0.7738 0.1643 0.7734 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 12 12 13 14 15 14 18 16 17 -0.004667977 -458.018861569775 -0.00692 0.01486 0.00795 0.10060 0.02294 0.12354 -0.07773 -0.00576 -0.08348 0.14932 0.37953