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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9063,-1.4029,1.7504;-1.3102,-.6433,1.2464;-1.5207,-2.1327,1.6592;.9452,1.6839,-.1048;.0211,-.0065,-1.9522;2.0777,-1.6224,1.5362;-1.8459,.5798,.3063;-1.7055,.3127,-.6206;1.6071,.204,-.9907;2.4214,.1386,-1.4915;-1.2163,1.3116,.4294;1.6138,-.5447,-.3298;-.8988,-.0199,-2.2701;-.9982,.7753,-2.7958;.399,2.3106,.4001;.787,2.3442,1.2756;1.499,-1.7065,.7765;.5731,-1.668,1.1434; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.8050055801 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 2.930e-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 0.007 sec Total time needed 0.011 sec 0 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 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9063,-1.4029,1.7504;-1.3102,-.6433,1.2464;-1.5207,-2.1327,1.6592;.9452,1.6839,-.1048;.0211,-.0065,-1.9522;2.0777,-1.6224,1.5362;-1.8459,.5798,.3063;-1.7055,.3127,-.6206;1.6071,.204,-.9907;2.4214,.1386,-1.4915;-1.2163,1.3116,.4294;1.6138,-.5447,-.3298;-.8988,-.0199,-2.2701;-.9982,.7753,-2.7958;.399,2.3106,.4001;.787,2.3442,1.2756;1.499,-1.7065,.7765;.5731,-1.668,1.1434; -457.67853191 296.80500558 -754.48353749 -1222.11278679 467.62924931 -912.65558529 454.97705338 2.00593761 30.000001503402 30.000001503402 60.000003006804 -30.071719574814 -2.677873758541 -32.749593333356 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.6284 -530.1734 -530.0573 -530.0084 -529.8533 -529.4777 -30.7469 -30.2171 -30.1012 -30.0419 -29.7081 -29.2576 -16.7183 -16.1636 -16.0831 -15.9387 -15.8072 -15.3001 -13.4286 -12.8747 -12.1675 -11.9542 -11.8020 -11.1463 -10.4695 -10.0565 -9.8802 -9.7805 -9.7298 -9.3131 2.6656 3.9388 4.1328 4.2826 4.6759 6.4706 7.4453 8.0193 8.4660 9.1288 9.7936 10.3376 22.1738 22.6517 23.2422 23.5963 24.0131 24.3876 24.8786 25.5099 26.1432 26.3084 26.7648 26.7765 27.4552 27.9145 28.3094 28.6539 29.1232 30.0155 30.7748 31.2277 31.9390 32.3322 32.7903 33.2834 33.7285 33.8337 34.1795 36.4542 36.5923 38.4493 47.2012 47.9086 48.0138 48.1286 48.3786 48.4462 48.6544 48.6683 48.7873 48.8305 48.9222 48.9447 49.1813 49.3767 49.4116 49.6056 50.0227 51.1126 52.0016 52.1783 53.2683 54.1553 54.5753 55.4520 67.4684 67.9828 68.9938 69.2266 69.6433 70.2939 73.6515 73.7928 74.7565 75.3235 76.5938 77.5971 687.7028 688.8280 691.5673 694.5388 695.3299 696.4984 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.886147 0.462099 0.420894 0.444672 0.443831 0.418217 -0.898840 0.441476 -0.889133 0.428377 0.440046 0.470932 -0.854551 0.416113 -0.857910 0.414438 -0.880699 0.466185 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8861 0.5379 0.5791 0.5553 0.5562 0.5818 8.8988 0.5585 8.8891 0.5716 0.5600 0.5291 8.8546 0.5839 8.8579 0.5856 8.8807 0.5338 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 -0.8861 0.4621 0.4209 0.4447 0.4438 0.4182 -0.8988 0.4415 -0.8891 0.4284 0.4400 0.4709 -0.8546 0.4161 -0.8579 0.4144 -0.8807 0.4662 1.6465 0.8149 0.8035 0.8205 0.8211 0.8051 1.6524 0.8266 1.6688 0.7983 0.8264 0.8038 1.6650 0.8068 1.6571 0.8083 1.6520 0.8096 1.6465 0.8149 0.8035 0.8205 0.8211 0.8051 1.6524 0.8266 1.6688 0.7983 0.8264 0.8038 1.6650 0.8068 1.6571 0.8083 1.6520 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6198 0.8027 0.1898 0.1945 0.1135 0.7032 0.1154 0.7032 0.8046 0.7007 0.7082 0.1270 0.7951 0.6064 0.1188 0.1939 0.8077 0.8091 0.6196 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005775727 -457.637453743736 1.64818 -0.14687 1.50131 0.01544 -0.04229 -0.02685 0.04198 -0.03705 0.00493 1.50156 3.81666 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9057,-1.4011,1.7497;-1.3121,-.6426,1.2458;-1.5195,-2.1317,1.6606;.9452,1.6876,-.1061;.0198,-.0094,-1.9499;2.0778,-1.6271,1.5323;-1.8462,.5819,.3074;-1.7076,.3129,-.6193;1.609,.2039,-.9919;2.4252,.1408,-1.4909;-1.2183,1.3155,.4283;1.6173,-.5426,-.3278;-.8992,-.0228,-2.2687;-.9963,.7719,-2.7959;.3987,2.3122,.4009;.7845,2.3411,1.2772;1.4975,-1.707,.7736;.5724,-1.6696,1.1428; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.7733574108 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 2.930e-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 0.007 sec Total time needed 0.011 sec 0 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 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9057,-1.4011,1.7497;-1.3121,-.6426,1.2458;-1.5195,-2.1317,1.6606;.9452,1.6876,-.1061;.0198,-.0094,-1.9499;2.0778,-1.6271,1.5323;-1.8462,.5819,.3074;-1.7076,.3129,-.6193;1.609,.2039,-.9919;2.4252,.1408,-1.4909;-1.2183,1.3155,.4283;1.6173,-.5426,-.3278;-.8992,-.0228,-2.2687;-.9963,.7719,-2.7959;.3987,2.3122,.4009;.7845,2.3411,1.2772;1.4975,-1.707,.7736;.5724,-1.6696,1.1428; -457.67850327 296.77335741 -754.45186068 -1222.05436346 467.60250278 -912.65505281 454.97654953 2.00593867 30.000001562745 30.000001562745 60.000003125489 -30.071625387737 -2.677838002053 -32.749463389790 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.6160 -530.1732 -530.0576 -530.0063 -529.8567 -529.4810 -30.7349 -30.2159 -30.1007 -30.0431 -29.7077 -29.2579 -16.7066 -16.1624 -16.0821 -15.9350 -15.8081 -15.3047 -13.4233 -12.8727 -12.1664 -11.9504 -11.8034 -11.1447 -10.4583 -10.0566 -9.8813 -9.7814 -9.7297 -9.3138 2.6671 3.9400 4.1327 4.2838 4.6766 6.4685 7.4437 8.0142 8.4672 9.1233 9.7930 10.3397 22.1712 22.6556 23.2458 23.5980 24.0171 24.3877 24.8720 25.5063 26.1355 26.3139 26.7639 26.7844 27.4531 27.9121 28.3094 28.6528 29.1172 30.0062 30.7649 31.2205 31.9341 32.3308 32.7834 33.2852 33.7259 33.8372 34.1816 36.4636 36.5963 38.4328 47.2058 47.9102 48.0263 48.1297 48.3804 48.4557 48.6539 48.6708 48.7904 48.8319 48.9197 48.9439 49.1798 49.3773 49.4106 49.6082 50.0223 51.1057 52.0099 52.1708 53.2708 54.1530 54.5691 55.4609 67.4571 67.9525 68.9840 69.2416 69.6472 70.2908 73.6655 73.7802 74.7355 75.2948 76.5933 77.6298 687.7045 688.8214 691.5546 694.5241 695.3267 696.4934 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.886148 0.462243 0.420815 0.444526 0.443912 0.418156 -0.898866 0.441531 -0.889212 0.428153 0.440178 0.470809 -0.854515 0.415989 -0.857749 0.414537 -0.880631 0.466272 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8861 0.5378 0.5792 0.5555 0.5561 0.5818 8.8989 0.5585 8.8892 0.5718 0.5598 0.5292 8.8545 0.5840 8.8577 0.5855 8.8806 0.5337 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 -0.8861 0.4622 0.4208 0.4445 0.4439 0.4182 -0.8989 0.4415 -0.8892 0.4282 0.4402 0.4708 -0.8545 0.4160 -0.8577 0.4145 -0.8806 0.4663 1.6465 0.8148 0.8036 0.8207 0.8210 0.8051 1.6524 0.8265 1.6684 0.7985 0.8263 0.8038 1.6650 0.8069 1.6572 0.8082 1.6521 0.8095 1.6465 0.8148 0.8036 0.8207 0.8210 0.8051 1.6524 0.8265 1.6684 0.7985 0.8263 0.8038 1.6650 0.8069 1.6572 0.8082 1.6521 0.8095 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6197 0.8028 0.1898 0.1945 0.1133 0.7036 0.1152 0.7034 0.8046 0.7008 0.7081 0.1267 0.7952 0.6062 0.1187 0.1941 0.8078 0.8090 0.6195 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005773263 -457.637462313320 1.64820 -0.14865 1.49955 0.01044 -0.04145 -0.03101 0.04585 -0.03570 0.01015 1.49990 3.81245 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9044,-1.3989,1.7492;-1.311,-.6386,1.2479;-1.5195,-2.1284,1.6604;.944,1.6918,-.1057;.0203,-.0136,-1.9472;2.0772,-1.6314,1.528;-1.8479,.5842,.3087;-1.7097,.3129,-.6174;1.6136,.2061,-.9906;2.4298,.1436,-1.4902;-1.2202,1.3183,.4286;1.6171,-.5469,-.3331;-.8984,-.0273,-2.2659;-.9933,.7658,-2.7959;.3978,2.3154,.4023;.7796,2.338,1.2805;1.4964,-1.7081,.7695;.5712,-1.6692,1.1391; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.7183270913 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 2.928e-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 0 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 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9044,-1.3989,1.7492;-1.311,-.6386,1.2479;-1.5195,-2.1284,1.6604;.944,1.6918,-.1057;.0203,-.0136,-1.9472;2.0772,-1.6314,1.528;-1.8479,.5842,.3087;-1.7097,.3129,-.6174;1.6136,.2061,-.9906;2.4298,.1436,-1.4902;-1.2202,1.3183,.4286;1.6171,-.5469,-.3331;-.8984,-.0273,-2.2659;-.9933,.7658,-2.7959;.3978,2.3154,.4023;.7796,2.338,1.2805;1.4964,-1.7081,.7695;.5712,-1.6692,1.1391; -457.67845326 296.71832709 -754.39678035 -1221.94296560 467.54618525 -912.65350387 454.97505061 2.00594187 30.000003518890 30.000003518890 60.000007037780 -30.071440862263 -2.677777983846 -32.749218846110 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.6073 -530.1706 -530.0580 -530.0117 -529.8613 -529.4879 -30.7249 -30.2144 -30.1022 -30.0483 -29.7084 -29.2627 -16.7003 -16.1621 -16.0800 -15.9339 -15.8114 -15.3135 -13.4210 -12.8717 -12.1632 -11.9545 -11.8060 -11.1463 -10.4534 -10.0508 -9.8823 -9.7849 -9.7354 -9.3185 2.6659 3.9406 4.1313 4.2818 4.6770 6.4621 7.4374 8.0049 8.4667 9.1129 9.7926 10.3361 22.1783 22.6512 23.2419 23.5973 24.0178 24.3879 24.8692 25.5072 26.1313 26.3159 26.7624 26.7903 27.4518 27.9021 28.3070 28.6463 29.1123 30.0101 30.7503 31.1995 31.9308 32.3234 32.7903 33.2900 33.7215 33.8441 34.1751 36.4505 36.6085 38.4272 47.2068 47.9095 48.0350 48.1300 48.3919 48.4601 48.6527 48.6672 48.7922 48.8329 48.9158 48.9429 49.1775 49.3687 49.4042 49.6079 50.0205 51.0999 52.0076 52.1684 53.2675 54.1541 54.5624 55.4661 67.4284 67.9222 68.9658 69.2378 69.6394 70.2843 73.6649 73.7749 74.7210 75.3049 76.5942 77.6208 687.7103 688.8114 691.5369 694.5062 695.3226 696.4825 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.886122 0.462175 0.420891 0.444585 0.443584 0.418320 -0.898704 0.441584 -0.889533 0.427965 0.440133 0.470995 -0.854354 0.416024 -0.857569 0.414626 -0.880905 0.466305 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8861 0.5378 0.5791 0.5554 0.5564 0.5817 8.8987 0.5584 8.8895 0.5720 0.5599 0.5290 8.8544 0.5840 8.8576 0.5854 8.8809 0.5337 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 -0.8861 0.4622 0.4209 0.4446 0.4436 0.4183 -0.8987 0.4416 -0.8895 0.4280 0.4401 0.4710 -0.8544 0.4160 -0.8576 0.4146 -0.8809 0.4663 1.6466 0.8148 0.8035 0.8206 0.8214 0.8050 1.6526 0.8264 1.6678 0.7987 0.8263 0.8035 1.6650 0.8068 1.6576 0.8081 1.6517 0.8094 1.6466 0.8148 0.8035 0.8206 0.8214 0.8050 1.6526 0.8264 1.6678 0.7987 0.8263 0.8035 1.6650 0.8068 1.6576 0.8081 1.6517 0.8094 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6197 0.8027 0.1899 0.1946 0.1128 0.7041 0.1152 0.7038 0.8045 0.7010 0.7081 0.1264 0.7954 0.6061 0.1188 0.1938 0.8078 0.8090 0.6193 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005771710 -457.637465474443 1.64090 -0.14971 1.49119 -0.00036 -0.03935 -0.03971 0.04034 -0.03323 0.00711 1.49173 3.79168 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9036,-1.397,1.7491;-1.309,-.6354,1.2488;-1.5202,-2.1253,1.6604;.9432,1.6918,-.1034;.0219,-.0165,-1.9474;2.0764,-1.6366,1.5242;-1.8496,.5857,.3091;-1.7101,.3138,-.6164;1.6147,.2068,-.9907;2.4308,.1451,-1.4899;-1.2206,1.3185,.4296;1.6206,-.5435,-.3303;-.8976,-.031,-2.264;-.9932,.7606,-2.7961;.3968,2.3165,.403;.7765,2.3376,1.2822;1.4953,-1.7102,.7654;.5701,-1.6671,1.1345; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.7159579201 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 2.927e-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 0.029 sec 0 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 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9036,-1.397,1.7491;-1.309,-.6354,1.2488;-1.5202,-2.1253,1.6604;.9432,1.6918,-.1034;.0219,-.0165,-1.9474;2.0764,-1.6366,1.5242;-1.8496,.5857,.3091;-1.7101,.3138,-.6164;1.6147,.2068,-.9907;2.4308,.1451,-1.4899;-1.2206,1.3185,.4296;1.6206,-.5435,-.3303;-.8976,-.031,-2.264;-.9932,.7606,-2.7961;.3968,2.3165,.403;.7765,2.3376,1.2822;1.4953,-1.7102,.7654;.5701,-1.6671,1.1345; -457.67844370 296.71595792 -754.39440162 -1221.93402451 467.53962289 -912.65428381 454.97584011 2.00594010 30.000004076545 30.000004076545 60.000008153089 -30.071462273237 -2.677767662234 -32.749229935471 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.6017 -530.1752 -530.0648 -530.0126 -529.8637 -529.4905 -30.7264 -30.2162 -30.1060 -30.0490 -29.7104 -29.2667 -16.7024 -16.1645 -16.0800 -15.9314 -15.8134 -15.3165 -13.4198 -12.8730 -12.1665 -11.9567 -11.8081 -11.1507 -10.4511 -10.0550 -9.8855 -9.7874 -9.7361 -9.3218 2.6647 3.9398 4.1301 4.2789 4.6768 6.4612 7.4369 8.0002 8.4656 9.1117 9.7903 10.3332 22.1775 22.6484 23.2442 23.5955 24.0208 24.3844 24.8723 25.5057 26.1350 26.3155 26.7621 26.7890 27.4556 27.8984 28.3037 28.6492 29.1150 30.0070 30.7430 31.1875 31.9318 32.3188 32.7926 33.2893 33.7158 33.8492 34.1681 36.4582 36.6174 38.4363 47.2150 47.9150 48.0349 48.1276 48.3857 48.4599 48.6491 48.6670 48.7863 48.8333 48.9134 48.9411 49.1743 49.3624 49.4005 49.6093 50.0188 51.0918 52.0046 52.1639 53.2650 54.1529 54.5601 55.4662 67.4236 67.9190 68.9703 69.2344 69.6296 70.2819 73.6508 73.7710 74.7287 75.3131 76.5954 77.6191 687.7104 688.8104 691.5307 694.5087 695.3352 696.4859 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.886134 0.462008 0.421042 0.444489 0.443601 0.418286 -0.898522 0.441591 -0.889410 0.427954 0.439998 0.470664 -0.854343 0.415995 -0.857352 0.414588 -0.880720 0.466263 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8861 0.5380 0.5790 0.5555 0.5564 0.5817 8.8985 0.5584 8.8894 0.5720 0.5600 0.5293 8.8543 0.5840 8.8574 0.5854 8.8807 0.5337 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 -0.8861 0.4620 0.4210 0.4445 0.4436 0.4183 -0.8985 0.4416 -0.8894 0.4280 0.4400 0.4707 -0.8543 0.4160 -0.8574 0.4146 -0.8807 0.4663 1.6466 0.8151 0.8034 0.8207 0.8213 0.8050 1.6529 0.8264 1.6677 0.7987 0.8265 0.8038 1.6650 0.8068 1.6579 0.8081 1.6520 0.8095 1.6466 0.8151 0.8034 0.8207 0.8213 0.8050 1.6529 0.8264 1.6677 0.7987 0.8265 0.8038 1.6650 0.8068 1.6579 0.8081 1.6520 0.8095 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6197 0.8026 0.1900 0.1948 0.1128 0.7042 0.1151 0.7038 0.8045 0.7010 0.7082 0.1263 0.7954 0.6061 0.1189 0.1942 0.8079 0.8090 0.6192 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005772439 -457.637468424561 1.64331 -0.15078 1.49254 0.00117 -0.03973 -0.03855 0.04369 -0.03368 0.01001 1.49307 3.79508 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9036,-1.397,1.7491;-1.309,-.6354,1.2488;-1.5202,-2.1253,1.6604;.9432,1.6918,-.1034;.0219,-.0165,-1.9474;2.0764,-1.6366,1.5242;-1.8496,.5857,.3091;-1.7101,.3138,-.6164;1.6147,.2068,-.9907;2.4308,.1451,-1.4899;-1.2206,1.3185,.4296;1.6206,-.5435,-.3303;-.8976,-.031,-2.264;-.9932,.7606,-2.7961;.3968,2.3165,.403;.7765,2.3376,1.2822;1.4953,-1.7102,.7654;.5701,-1.6671,1.1345; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.7159579201 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 2.927e-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 0.007 sec Total time needed 0.011 sec 0 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 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9036,-1.397,1.7491;-1.309,-.6354,1.2488;-1.5202,-2.1253,1.6604;.9432,1.6918,-.1034;.0219,-.0165,-1.9474;2.0764,-1.6366,1.5242;-1.8496,.5857,.3091;-1.7101,.3138,-.6164;1.6147,.2068,-.9907;2.4308,.1451,-1.4899;-1.2206,1.3185,.4296;1.6206,-.5435,-.3303;-.8976,-.031,-2.264;-.9932,.7606,-2.7961;.3968,2.3165,.403;.7765,2.3376,1.2822;1.4953,-1.7102,.7654;.5701,-1.6671,1.1345; 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