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:.3547,-.6827,-.9183;-.0853,-.0112,-.035;-.1984,-1.4794,-1.1248;1.2101,2.2703,2.9993;-1.3591,-2.9724,-2.3888;-3.4505,2.0559,.6538;2.8749,-1.3888,-.5418;3.4816,-1.2935,-1.2791;-.5586,.6585,.832;-1.3579,1.1697,.5417;3.0957,-2.2214,-.1175;.0755,1.2774,1.2745;-1.0504,-2.8438,-1.4888;-1.7214,-3.2182,-.9136;1.0617,2.353,2.0531;1.8492,2.7527,1.6797;-2.7183,1.9493,.0411;-2.6768,2.7541,-.4808;1.2933,-.9708,-.782; 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 277.2993211547 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 2.125e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 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:.3547,-.6827,-.9183;-.0853,-.0112,-.035;-.1984,-1.4794,-1.1248;1.2101,2.2703,2.9993;-1.3591,-2.9724,-2.3888;-3.4505,2.0559,.6538;2.8749,-1.3888,-.5418;3.4816,-1.2935,-1.2791;-.5586,.6585,.832;-1.3579,1.1697,.5417;3.0957,-2.2214,-.1175;.0755,1.2774,1.2745;-1.0504,-2.8438,-1.4888;-1.7214,-3.2182,-.9136;1.0617,2.353,2.0531;1.8492,2.7527,1.6797;-2.7183,1.9493,.0411;-2.6768,2.7541,-.4808;1.2933,-.9708,-.782; -458.05159424 277.29932115 -735.35091539 -1173.84990874 438.49899335 -913.38013857 455.32854433 2.00598041 30.000007334354 30.000007334354 60.000014668708 -30.116696956625 -2.677529845471 -32.794226802096 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 -534.4659 -534.4131 -534.4079 -534.4019 -534.3981 -534.3915 -35.1651 -34.6238 -34.4503 -34.3986 -34.2926 -33.8965 -20.9616 -20.7172 -20.4915 -20.2968 -20.2789 -20.2577 -20.2366 -17.6073 -16.7330 -16.1568 -16.0665 -15.6148 -14.7097 -14.4120 -14.1947 -14.1860 -14.1714 -14.0756 -0.5712 -0.3043 -0.0748 -0.0481 2.0766 2.1072 2.1190 2.1383 2.4315 4.0949 6.0365 6.2336 7.5728 17.2943 17.9289 18.7956 19.2915 19.5953 19.7364 20.2878 20.8739 21.2678 21.8686 22.4774 22.5207 22.5801 22.5915 23.1609 23.4642 23.8645 24.3205 25.1160 27.4852 27.7427 27.7777 28.2946 28.5231 28.6561 28.7498 29.0745 30.1173 32.2744 33.3994 33.8865 42.3297 43.4842 43.8841 44.3143 44.4421 44.5107 44.5479 44.5771 44.5849 44.6050 44.6746 44.7204 44.8531 44.9239 45.0456 45.1067 45.4434 46.7356 47.5383 48.0331 49.2343 49.9222 50.5243 61.5419 61.6058 61.6612 61.6968 68.6146 68.6547 68.6739 68.6973 68.9668 70.0034 72.9296 73.6030 78.1521 682.6126 684.5169 685.7398 685.9019 692.0310 694.8183 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 -0.914109 0.521681 0.491769 0.458336 0.458020 0.457524 -0.827197 0.457333 -0.915129 0.492527 0.456009 0.491998 -0.829616 0.456815 -0.831262 0.456467 -0.827610 0.456387 0.490058 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 8.9141 0.4783 0.5082 0.5417 0.5420 0.5425 8.8272 0.5427 8.9151 0.5075 0.5440 0.5080 8.8296 0.5432 8.8313 0.5435 8.8276 0.5436 0.5099 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 -0.9141 0.5217 0.4918 0.4583 0.4580 0.4575 -0.8272 0.4573 -0.9151 0.4925 0.4560 0.4920 -0.8296 0.4568 -0.8313 0.4565 -0.8276 0.4564 0.4901 1.6577 0.7342 0.7849 0.7729 0.7729 0.7734 1.7215 0.7733 1.6564 0.7833 0.7746 0.7848 1.7186 0.7742 1.7154 0.7746 1.7205 0.7744 0.7862 1.6577 0.7342 0.7849 0.7729 0.7729 0.7734 1.7215 0.7733 1.6564 0.7833 0.7746 0.7848 1.7186 0.7742 1.7154 0.7746 1.7205 0.7744 0.7862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3657 0.6178 0.6188 0.3655 0.1624 0.7719 0.7722 0.7726 0.7729 0.7741 0.1633 0.6159 0.6198 0.1634 0.1599 0.7732 0.7732 0.7735 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 11 14 12 13 14 15 16 17 -0.004659076 -458.018110348980 0.19295 -0.03125 0.16169 0.01227 -0.00439 0.00787 0.06312 -0.01200 0.05112 0.16976 0.43151 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:.3537,-.6841,-.9184;-.0856,-.0047,-.0411;-.1989,-1.4824,-1.1196;1.2099,2.2732,2.9996;-1.3614,-2.9732,-2.3893;-3.4504,2.0552,.6512;2.8742,-1.3879,-.5413;3.4805,-1.2911,-1.2798;-.5578,.6583,.8312;-1.358,1.1705,.5445;3.0965,-2.2211,-.1185;.0766,1.2747,1.2768;-1.0503,-2.8444,-1.49;-1.7201,-3.2186,-.9131;1.0621,2.3516,2.0542;1.8519,2.7494,1.6818;-2.7173,1.9496,.0401;-2.6788,2.7541,-.4824;1.2931,-.9701,-.781; 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 277.3117636643 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 2.122e-02 Time for diagonalization 0.005 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 0.014 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:.3537,-.6841,-.9184;-.0856,-.0047,-.0411;-.1989,-1.4824,-1.1196;1.2099,2.2732,2.9996;-1.3614,-2.9732,-2.3893;-3.4504,2.0552,.6512;2.8742,-1.3879,-.5413;3.4805,-1.2911,-1.2798;-.5578,.6583,.8312;-1.358,1.1705,.5445;3.0965,-2.2211,-.1185;.0766,1.2747,1.2768;-1.0503,-2.8444,-1.49;-1.7201,-3.2186,-.9131;1.0621,2.3516,2.0542;1.8519,2.7494,1.6818;-2.7173,1.9496,.0401;-2.6788,2.7541,-.4824;1.2931,-.9701,-.781; -458.05161338 277.31176366 -735.36337704 -1173.87682428 438.51344724 -913.38056630 455.32895292 2.00597955 30.000005875965 30.000005875965 60.000011751931 -30.116677667973 -2.677541634858 -32.794219302831 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 -534.4708 -534.4124 -534.4040 -534.4012 -534.3985 -534.3915 -35.1624 -34.6232 -34.4461 -34.4058 -34.2933 -33.8938 -20.9610 -20.7167 -20.4908 -20.2889 -20.2761 -20.2538 -20.2350 -17.6088 -16.7368 -16.1561 -16.0732 -15.6134 -14.7064 -14.4093 -14.1971 -14.1837 -14.1728 -14.0753 -0.5711 -0.3041 -0.0757 -0.0473 2.0705 2.1085 2.1193 2.1395 2.4338 4.0969 6.0393 6.2357 7.5824 17.2984 17.9296 18.7890 19.2852 19.5840 19.7214 20.2859 20.8735 21.2645 21.8734 22.4844 22.5227 22.5863 22.6066 23.1649 23.4642 23.8634 24.3281 25.1144 27.4808 27.7428 27.7760 28.3008 28.5258 28.6521 28.7551 29.0826 30.1198 32.2734 33.4025 33.8838 42.3303 43.4881 43.8889 44.3149 44.4439 44.5144 44.5520 44.5825 44.5857 44.6053 44.6681 44.7212 44.8432 44.9227 45.0459 45.1047 45.4421 46.7393 47.5468 48.0345 49.2278 49.9174 50.5336 61.5264 61.6123 61.6584 61.7019 68.6207 68.6354 68.6675 68.7065 68.9757 70.0092 72.9352 73.6086 78.1748 682.6132 684.5179 685.7394 685.9029 692.0354 694.8239 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 -0.914470 0.521753 0.491874 0.458260 0.458128 0.457412 -0.827187 0.457307 -0.915044 0.492541 0.456065 0.492079 -0.829528 0.456684 -0.831146 0.456353 -0.827589 0.456411 0.490097 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 0.4782 0.5081 0.5417 0.5419 0.5426 8.8272 0.5427 8.9150 0.5075 0.5439 0.5079 8.8295 0.5433 8.8311 0.5436 8.8276 0.5436 0.5099 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 0.5218 0.4919 0.4583 0.4581 0.4574 -0.8272 0.4573 -0.9150 0.4925 0.4561 0.4921 -0.8295 0.4567 -0.8311 0.4564 -0.8276 0.4564 0.4901 1.6568 0.7341 0.7847 0.7729 0.7728 0.7734 1.7215 0.7734 1.6568 0.7833 0.7746 0.7848 1.7186 0.7743 1.7156 0.7747 1.7206 0.7744 0.7861 1.6568 0.7341 0.7847 0.7729 0.7728 0.7734 1.7215 0.7734 1.6568 0.7833 0.7746 0.7848 1.7186 0.7743 1.7156 0.7747 1.7206 0.7744 0.7861 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.3652 0.6176 0.6186 0.3658 0.1625 0.7720 0.7721 0.7727 0.7730 0.7740 0.1633 0.6159 0.6199 0.1633 0.1598 0.7733 0.7734 0.7736 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 11 14 12 13 14 15 16 17 -0.004658877 -458.018126915228 0.19120 -0.03161 0.15959 0.01859 -0.00506 0.01353 0.06743 -0.01176 0.05567 0.16957 0.43100 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:.3511,-.6845,-.9158;-.0916,-.0142,-.0336;-.1989,-1.4827,-1.1245;1.2098,2.2772,3.0011;-1.3648,-2.9759,-2.3889;-3.4506,2.0539,.6473;2.8725,-1.3853,-.5407;3.4778,-1.2862,-1.2811;-.558,.6604,.8321;-1.3555,1.1747,.5414;3.0971,-2.2195,-.1208;.0799,1.2751,1.2753;-1.0485,-2.8457,-1.4914;-1.716,-3.2183,-.9105;1.0649,2.3492,2.0561;1.859,2.7432,1.6868;-2.7165,1.9507,.0376;-2.6836,2.7549,-.4855;1.2918,-.9681,-.78; 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 277.3273827391 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 2.117e-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 0.008 sec Total time needed 0.016 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:.3511,-.6845,-.9158;-.0916,-.0142,-.0336;-.1989,-1.4827,-1.1245;1.2098,2.2772,3.0011;-1.3648,-2.9759,-2.3889;-3.4506,2.0539,.6473;2.8725,-1.3853,-.5407;3.4778,-1.2862,-1.2811;-.558,.6604,.8321;-1.3555,1.1747,.5414;3.0971,-2.2195,-.1208;.0799,1.2751,1.2753;-1.0485,-2.8457,-1.4914;-1.716,-3.2183,-.9105;1.0649,2.3492,2.0561;1.859,2.7432,1.6868;-2.7165,1.9507,.0376;-2.6836,2.7549,-.4855;1.2918,-.9681,-.78; -458.05161748 277.32738274 -735.37900022 -1173.90964188 438.53064166 -913.37938778 455.32777030 2.00598217 30.000008513484 30.000008513484 60.000017026968 -30.116527002504 -2.677550593762 -32.794077596266 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 -534.4708 -534.4162 -534.4032 -534.3950 -534.3929 -534.3904 -35.1582 -34.6215 -34.4444 -34.4099 -34.2942 -33.8888 -20.9614 -20.7164 -20.4900 -20.2794 -20.2645 -20.2530 -20.2276 -17.6100 -16.7414 -16.1587 -16.0783 -15.6112 -14.6990 -14.4071 -14.1959 -14.1863 -14.1705 -14.0742 -0.5714 -0.3033 -0.0804 -0.0440 2.0618 2.1113 2.1146 2.1434 2.4375 4.1005 6.0428 6.2428 7.5998 17.3057 17.9237 18.7826 19.2724 19.5790 19.7006 20.2761 20.8649 21.2725 21.8774 22.4893 22.5325 22.6002 22.6224 23.1697 23.4675 23.8682 24.3321 25.1089 27.4792 27.7436 27.7734 28.3118 28.5274 28.6516 28.7687 29.0935 30.1225 32.2655 33.4066 33.8841 42.3322 43.4943 43.8941 44.3178 44.4493 44.5191 44.5500 44.5820 44.5939 44.6108 44.6667 44.7151 44.8353 44.9218 45.0463 45.1046 45.4413 46.7448 47.5602 48.0393 49.2179 49.9093 50.5499 61.5056 61.6215 61.6485 61.7088 68.6077 68.6275 68.6655 68.7121 68.9909 70.0221 72.9428 73.6186 78.2282 682.6152 684.5221 685.7401 685.9059 692.0440 694.8351 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 -0.914633 0.521894 0.491834 0.458189 0.458152 0.457325 -0.826925 0.457175 -0.915376 0.492743 0.456061 0.492353 -0.829381 0.456608 -0.830967 0.456113 -0.827617 0.456390 0.490060 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 8.9146 0.4781 0.5082 0.5418 0.5418 0.5427 8.8269 0.5428 8.9154 0.5073 0.5439 0.5076 8.8294 0.5434 8.8310 0.5439 8.8276 0.5436 0.5099 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 -0.9146 0.5219 0.4918 0.4582 0.4582 0.4573 -0.8269 0.4572 -0.9154 0.4927 0.4561 0.4924 -0.8294 0.4566 -0.8310 0.4561 -0.8276 0.4564 0.4901 1.6569 0.7340 0.7848 0.7728 0.7728 0.7734 1.7218 0.7735 1.6560 0.7829 0.7746 0.7844 1.7189 0.7743 1.7157 0.7749 1.7205 0.7744 0.7861 1.6569 0.7340 0.7848 0.7728 0.7728 0.7734 1.7218 0.7735 1.6560 0.7829 0.7746 0.7844 1.7189 0.7743 1.7157 0.7749 1.7205 0.7744 0.7861 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.3656 0.6174 0.6185 0.3653 0.1627 0.7721 0.7721 0.7729 0.7731 0.7740 0.1635 0.6158 0.6197 0.1630 0.1596 0.7734 0.7738 0.7737 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 11 14 12 13 14 15 16 17 -0.004658506 -458.018128366198 0.18886 -0.03122 0.15764 0.01404 -0.00600 0.00804 0.06179 -0.01171 0.05009 0.16560 0.42092 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:.3513,-.6849,-.9158;-.0906,-.0115,-.0353;-.1995,-1.4827,-1.1244;1.209,2.2779,3.0023;-1.3652,-2.9759,-2.3883;-3.4511,2.0537,.6466;2.8726,-1.3844,-.5411;3.4772,-1.2851,-1.2813;-.5583,.6604,.8319;-1.3555,1.1752,.5415;3.0973,-2.2187,-.1216;.0793,1.2746,1.2764;-1.0486,-2.8462,-1.4909;-1.7157,-3.2193,-.91;1.066,2.3484,2.0561;1.8606,2.741,1.6873;-2.7166,1.9508,.037;-2.6835,2.7549,-.4864;1.2914,-.9693,-.7789; 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 277.3221112294 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 2.118e-02 Time for diagonalization 0.003 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 0.011 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:.3513,-.6849,-.9158;-.0906,-.0115,-.0353;-.1995,-1.4827,-1.1244;1.209,2.2779,3.0023;-1.3652,-2.9759,-2.3883;-3.4511,2.0537,.6466;2.8726,-1.3844,-.5411;3.4772,-1.2851,-1.2813;-.5583,.6604,.8319;-1.3555,1.1752,.5415;3.0973,-2.2187,-.1216;.0793,1.2746,1.2764;-1.0486,-2.8462,-1.4909;-1.7157,-3.2193,-.91;1.066,2.3484,2.0561;1.8606,2.741,1.6873;-2.7166,1.9508,.037;-2.6835,2.7549,-.4864;1.2914,-.9693,-.7789; -458.05163804 277.32211123 -735.37374927 -1173.90021037 438.52646110 -913.38026132 455.32862328 2.00598033 30.000007879583 30.000007879583 60.000015759165 -30.116541319903 -2.677545804083 -32.794087123986 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 -534.4831 -534.4191 -534.3979 -534.3973 -534.3954 -534.3849 -35.1593 -34.6228 -34.4496 -34.4041 -34.2935 -33.8901 -20.9614 -20.7179 -20.4913 -20.2868 -20.2622 -20.2537 -20.2249 -17.6096 -16.7409 -16.1606 -16.0760 -15.6117 -14.7001 -14.4092 -14.1955 -14.1873 -14.1712 -14.0738 -0.5713 -0.3034 -0.0793 -0.0452 2.0638 2.1102 2.1148 2.1421 2.4370 4.0996 6.0429 6.2421 7.5962 17.3067 17.9239 18.7830 19.2742 19.5808 19.7037 20.2758 20.8653 21.2715 21.8771 22.4905 22.5289 22.5965 22.6193 23.1685 23.4658 23.8686 24.3307 25.1069 27.4813 27.7429 27.7727 28.3094 28.5265 28.6509 28.7679 29.0942 30.1201 32.2651 33.4065 33.8832 42.3317 43.4937 43.8931 44.3161 44.4461 44.5138 44.5477 44.5805 44.5960 44.6118 44.6689 44.7140 44.8404 44.9226 45.0457 45.1059 45.4412 46.7430 47.5582 48.0391 49.2197 49.9107 50.5444 61.5121 61.6160 61.6515 61.7042 68.6175 68.6248 68.6650 68.7062 68.9890 70.0224 72.9400 73.6160 78.2181 682.6134 684.5203 685.7395 685.9043 692.0407 694.8316 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 -0.914733 0.521925 0.491882 0.458215 0.458152 0.457315 -0.827052 0.457222 -0.915266 0.492699 0.456121 0.492315 -0.829417 0.456630 -0.830982 0.456093 -0.827571 0.456364 0.490087 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 8.9147 0.4781 0.5081 0.5418 0.5418 0.5427 8.8271 0.5428 8.9153 0.5073 0.5439 0.5077 8.8294 0.5434 8.8310 0.5439 8.8276 0.5436 0.5099 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 -0.9147 0.5219 0.4919 0.4582 0.4582 0.4573 -0.8271 0.4572 -0.9153 0.4927 0.4561 0.4923 -0.8294 0.4566 -0.8310 0.4561 -0.8276 0.4564 0.4901 1.6567 0.7340 0.7848 0.7728 0.7728 0.7735 1.7217 0.7734 1.6562 0.7830 0.7745 0.7845 1.7189 0.7743 1.7157 0.7749 1.7205 0.7744 0.7861 1.6567 0.7340 0.7848 0.7728 0.7728 0.7735 1.7217 0.7734 1.6562 0.7830 0.7745 0.7845 1.7189 0.7743 1.7157 0.7749 1.7205 0.7744 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3654 0.6174 0.6184 0.3654 0.1627 0.7720 0.7721 0.7729 0.7730 0.7740 0.1635 0.6159 0.6198 0.1631 0.1596 0.7733 0.7737 0.7737 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 11 14 12 13 14 15 16 17 -0.004658330 -458.018149837704 0.18660 -0.03148 0.15512 0.01558 -0.00612 0.00947 0.06385 -0.01159 0.05227 0.16397 0.41677 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:.3493,-.6858,-.9152;-.0898,-.009,-.0355;-.2004,-1.4852,-1.1204;1.2122,2.2722,3.0044;-1.3653,-2.9776,-2.3877;-3.4514,2.0537,.6442;2.8717,-1.3816,-.5419;3.4767,-1.2818,-1.2808;-.5584,.6616,.8325;-1.356,1.1756,.5423;3.0965,-2.2157,-.1222;.0789,1.2767,1.2756;-1.049,-2.8481,-1.4904;-1.7161,-3.2209,-.9096;1.0681,2.3476,2.0578;1.8623,2.7393,1.6887;-2.7167,1.9508,.0342;-2.683,2.7549,-.4895;1.2904,-.968,-.7814; 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 277.3028726561 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 2.121e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 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:.3493,-.6858,-.9152;-.0898,-.009,-.0355;-.2004,-1.4852,-1.1204;1.2122,2.2722,3.0044;-1.3653,-2.9776,-2.3877;-3.4514,2.0537,.6442;2.8717,-1.3816,-.5419;3.4767,-1.2818,-1.2808;-.5584,.6616,.8325;-1.356,1.1756,.5423;3.0965,-2.2157,-.1222;.0789,1.2767,1.2756;-1.049,-2.8481,-1.4904;-1.7161,-3.2209,-.9096;1.0681,2.3476,2.0578;1.8623,2.7393,1.6887;-2.7167,1.9508,.0342;-2.683,2.7549,-.4895;1.2904,-.968,-.7814; -458.05161946 277.30287266 -735.35449211 -1173.86040698 438.50591487 -913.38008533 455.32846588 2.00598064 30.000007465869 30.000007465869 60.000014931738 -30.116609377053 -2.677538435259 -32.794147812312 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 -534.4723 -534.4149 -534.4022 -534.3994 -534.3941 -534.3905 -35.1599 -34.6233 -34.4506 -34.4019 -34.2928 -33.8917 -20.9611 -20.7186 -20.4919 -20.2907 -20.2641 -20.2552 -20.2260 -17.6075 -16.7383 -16.1590 -16.0745 -15.6126 -14.7021 -14.4095 -14.1953 -14.1860 -14.1709 -14.0749 -0.5707 -0.3033 -0.0768 -0.0471 2.0689 2.1083 2.1173 2.1394 2.4353 4.0979 6.0432 6.2408 7.5883 17.3105 17.9241 18.7855 19.2784 19.5765 19.7087 20.2821 20.8693 21.2709 21.8788 22.4920 22.5255 22.5900 22.6129 23.1681 23.4629 23.8682 24.3298 25.1071 27.4807 27.7439 27.7763 28.3068 28.5210 28.6527 28.7587 29.0899 30.1196 32.2681 33.4066 33.8868 42.3315 43.4937 43.8923 44.3118 44.4458 44.5121 44.5481 44.5818 44.5950 44.6105 44.6688 44.7147 44.8419 44.9225 45.0462 45.1070 45.4415 46.7397 47.5553 48.0403 49.2261 49.9168 50.5346 61.5267 61.6087 61.6575 61.6980 68.6195 68.6371 68.6691 68.6984 68.9894 70.0240 72.9330 73.6081 78.1920 682.6138 684.5191 685.7392 685.9060 692.0365 694.8276 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 -0.914871 0.521895 0.491923 0.458191 0.458186 0.457303 -0.827071 0.457248 -0.914968 0.492604 0.456081 0.492213 -0.829390 0.456603 -0.831021 0.456172 -0.827605 0.456420 0.490086 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 0.4781 0.5081 0.5418 0.5418 0.5427 8.8271 0.5428 8.9150 0.5074 0.5439 0.5078 8.8294 0.5434 8.8310 0.5438 8.8276 0.5436 0.5099 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 0.5219 0.4919 0.4582 0.4582 0.4573 -0.8271 0.4572 -0.9150 0.4926 0.4561 0.4922 -0.8294 0.4566 -0.8310 0.4562 -0.8276 0.4564 0.4901 1.6564 0.7340 0.7847 0.7729 0.7728 0.7735 1.7217 0.7734 1.6567 0.7832 0.7746 0.7846 1.7189 0.7743 1.7156 0.7748 1.7205 0.7744 0.7861 1.6564 0.7340 0.7847 0.7729 0.7728 0.7735 1.7217 0.7734 1.6567 0.7832 0.7746 0.7846 1.7189 0.7743 1.7156 0.7748 1.7205 0.7744 0.7861 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.3651 0.6173 0.6185 0.3658 0.1627 0.7721 0.7721 0.7729 0.7730 0.7740 0.1634 0.6160 0.6199 0.1631 0.1596 0.7734 0.7736 0.7736 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 11 14 12 13 14 15 16 17 -0.004657782 -458.018135650829 0.19027 -0.03187 0.15840 0.01489 -0.00630 0.00859 0.06434 -0.01206 0.05227 0.16702 0.42453 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:.3477,-.6863,-.9142;-.0912,-.0082,-.0355;-.2019,-1.4856,-1.1204;1.2123,2.2716,3.0062;-1.3667,-2.9791,-2.3863;-3.4522,2.0535,.6403;2.8711,-1.3785,-.5427;3.4753,-1.2769,-1.2821;-.559,.6626,.8326;-1.3552,1.1783,.5416;3.0972,-2.2128,-.1243;.0791,1.2755,1.2776;-1.0486,-2.8497,-1.4896;-1.7144,-3.2231,-.9075;1.071,2.3451,2.0591;1.8677,2.7336,1.6916;-2.7164,1.9518,.0316;-2.6845,2.7552,-.4932;1.2887,-.9683,-.7795; 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 277.2986405444 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 2.120e-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:.3477,-.6863,-.9142;-.0912,-.0082,-.0355;-.2019,-1.4856,-1.1204;1.2123,2.2716,3.0062;-1.3667,-2.9791,-2.3863;-3.4522,2.0535,.6403;2.8711,-1.3785,-.5427;3.4753,-1.2769,-1.2821;-.559,.6626,.8326;-1.3552,1.1783,.5416;3.0972,-2.2128,-.1243;.0791,1.2755,1.2776;-1.0486,-2.8497,-1.4896;-1.7144,-3.2231,-.9075;1.071,2.3451,2.0591;1.8677,2.7336,1.6916;-2.7164,1.9518,.0316;-2.6845,2.7552,-.4932;1.2887,-.9683,-.7795; -458.05162017 277.29864054 -735.35026071 -1173.85325040 438.50298969 -913.37988688 455.32826671 2.00598108 30.000007245253 30.000007245253 60.000014490505 -30.116581298847 -2.677533462561 -32.794114761408 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 -534.4737 -534.4156 -534.4014 -534.3998 -534.3922 -534.3892 -35.1591 -34.6227 -34.4503 -34.4011 -34.2923 -33.8910 -20.9611 -20.7196 -20.4924 -20.2904 -20.2623 -20.2544 -20.2249 -17.6060 -16.7380 -16.1590 -16.0745 -15.6116 -14.7003 -14.4096 -14.1949 -14.1860 -14.1705 -14.0745 -0.5706 -0.3028 -0.0774 -0.0467 2.0676 2.1091 2.1168 2.1405 2.4355 4.0970 6.0433 6.2410 7.5905 17.3155 17.9228 18.7847 19.2784 19.5773 19.7082 20.2774 20.8666 21.2708 21.8814 22.4913 22.5255 22.5908 22.6155 23.1677 23.4612 23.8705 24.3302 25.1024 27.4828 27.7440 27.7750 28.3071 28.5207 28.6514 28.7607 29.0937 30.1186 32.2647 33.4076 33.8853 42.3315 43.4947 43.8932 44.3128 44.4457 44.5120 44.5483 44.5820 44.5967 44.6116 44.6702 44.7137 44.8427 44.9238 45.0465 45.1077 45.4412 46.7407 47.5590 48.0422 49.2255 49.9166 50.5366 61.5238 61.6102 61.6564 61.6993 68.6217 68.6328 68.6679 68.6986 68.9909 70.0242 72.9255 73.6026 78.1987 682.6136 684.5191 685.7379 685.9057 692.0350 694.8276 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 -0.914974 0.521942 0.491934 0.458130 0.458186 0.457281 -0.827058 0.457277 -0.914944 0.492640 0.456073 0.492264 -0.829358 0.456587 -0.831028 0.456180 -0.827640 0.456436 0.490073 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 0.4781 0.5081 0.5419 0.5418 0.5427 8.8271 0.5427 8.9149 0.5074 0.5439 0.5077 8.8294 0.5434 8.8310 0.5438 8.8276 0.5436 0.5099 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 0.5219 0.4919 0.4581 0.4582 0.4573 -0.8271 0.4573 -0.9149 0.4926 0.4561 0.4923 -0.8294 0.4566 -0.8310 0.4562 -0.8276 0.4564 0.4901 1.6562 0.7339 0.7847 0.7730 0.7728 0.7735 1.7217 0.7734 1.6568 0.7831 0.7746 0.7846 1.7190 0.7743 1.7156 0.7748 1.7204 0.7744 0.7861 1.6562 0.7339 0.7847 0.7730 0.7728 0.7735 1.7217 0.7734 1.6568 0.7831 0.7746 0.7846 1.7190 0.7743 1.7156 0.7748 1.7204 0.7744 0.7861 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.3650 0.6173 0.6184 0.3658 0.1628 0.7721 0.7721 0.7729 0.7730 0.7741 0.1635 0.6160 0.6199 0.1631 0.1595 0.7734 0.7736 0.7736 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 11 14 12 13 14 15 16 17 -0.004657294 -458.018137868497 0.18834 -0.03203 0.15631 0.01326 -0.00637 0.00690 0.06481 -0.01219 0.05262 0.16507 0.41959 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:.3477,-.6863,-.9142;-.0912,-.0082,-.0355;-.2019,-1.4856,-1.1204;1.2123,2.2716,3.0062;-1.3667,-2.9791,-2.3863;-3.4522,2.0535,.6403;2.8711,-1.3785,-.5427;3.4753,-1.2769,-1.2821;-.559,.6626,.8326;-1.3552,1.1783,.5416;3.0972,-2.2128,-.1243;.0791,1.2755,1.2776;-1.0486,-2.8497,-1.4896;-1.7144,-3.2231,-.9075;1.071,2.3451,2.0591;1.8677,2.7336,1.6916;-2.7164,1.9518,.0316;-2.6845,2.7552,-.4932;1.2887,-.9683,-.7795; 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 277.2986405444 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 2.120e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 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:.3477,-.6863,-.9142;-.0912,-.0082,-.0355;-.2019,-1.4856,-1.1204;1.2123,2.2716,3.0062;-1.3667,-2.9791,-2.3863;-3.4522,2.0535,.6403;2.8711,-1.3785,-.5427;3.4753,-1.2769,-1.2821;-.559,.6626,.8326;-1.3552,1.1783,.5416;3.0972,-2.2128,-.1243;.0791,1.2755,1.2776;-1.0486,-2.8497,-1.4896;-1.7144,-3.2231,-.9075;1.071,2.3451,2.0591;1.8677,2.7336,1.6916;-2.7164,1.9518,.0316;-2.6845,2.7552,-.4932;1.2887,-.9683,-.7795; 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