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:-.9932,-2.2007,-.6455;-.4152,-1.6103,-1.1737;-.5311,-3.0393,-.6024;-.6253,1.0131,1.5187;-1.0137,-1.3925,.8984;.1644,.4854,-1.6902;-.6354,1.8475,-1.3756;-.4939,1.958,-.397;2.0277,-.0068,.8637;1.7759,-.1689,-.0557;-1.5857,1.7826,-1.4957;1.4629,-.595,1.3735;-.8735,-.9009,1.7355;-1.456,-1.293,2.3854;-.1598,1.8133,1.2262;.7642,1.5132,1.2097;.666,-.3761,-1.7605;1.0929,-.3761,-2.6183; 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 299.1016890029 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 3.043e-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:-.9932,-2.2007,-.6455;-.4152,-1.6103,-1.1737;-.5311,-3.0393,-.6024;-.6253,1.0131,1.5187;-1.0137,-1.3925,.8984;.1644,.4854,-1.6902;-.6354,1.8475,-1.3756;-.4939,1.958,-.397;2.0277,-.0068,.8637;1.7759,-.1689,-.0557;-1.5857,1.7826,-1.4957;1.4629,-.595,1.3735;-.8735,-.9009,1.7355;-1.456,-1.293,2.3854;-.1598,1.8133,1.2262;.7642,1.5132,1.2097;.666,-.3761,-1.7605;1.0929,-.3761,-2.6183; -457.67797600 299.10168900 -756.77966501 -1226.55141848 469.77175347 -912.63408606 454.95611006 2.00598270 29.999995076620 29.999995076620 59.999990153240 -30.066620006280 -2.675988624894 -32.742608631173 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 -530.5645 -530.3701 -530.1680 -530.1425 -529.7452 -529.7237 -30.7558 -30.4110 -30.1821 -29.9419 -29.7849 -29.4835 -16.7273 -16.3749 -16.1700 -15.9931 -15.5581 -15.4042 -13.4375 -13.0205 -12.1741 -12.0645 -11.8040 -11.2465 -10.4287 -10.2445 -10.0663 -10.0150 -9.6521 -9.3874 2.5437 3.7483 4.0500 4.3753 5.1407 6.2745 7.2940 7.5441 8.3791 8.7270 9.2032 9.8882 22.1397 22.6012 23.2500 23.7255 24.0288 24.5436 24.8735 25.2323 25.5812 26.2236 26.8229 26.9852 27.6879 27.7821 28.4008 28.4103 28.8159 29.4790 30.9949 31.2096 31.6180 32.0886 32.4030 33.2058 33.5910 34.3102 35.4040 35.6746 37.4884 38.3040 46.3971 47.4858 48.0071 48.1015 48.2599 48.4280 48.4877 48.6228 48.6726 48.8633 48.9563 49.0330 49.1546 49.2925 49.3138 49.6711 50.1441 50.4087 52.4552 52.5058 53.2734 53.7187 54.3521 54.9885 66.0120 67.4858 68.2671 69.1494 69.8458 69.9903 73.3820 73.6331 74.0279 74.9035 75.0758 76.5925 686.9795 688.7347 691.6536 693.7146 694.2721 695.9386 -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 -0.867001 0.456979 0.418310 0.441004 0.451184 0.467755 -0.874307 0.461926 -0.859118 0.429313 0.420500 0.420024 -0.887406 0.420839 -0.879849 0.439946 -0.890188 0.430089 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 8.8670 0.5430 0.5817 0.5590 0.5488 0.5322 8.8743 0.5381 8.8591 0.5707 0.5795 0.5800 8.8874 0.5792 8.8798 0.5601 8.8902 0.5699 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 -0.8670 0.4570 0.4183 0.4410 0.4512 0.4678 -0.8743 0.4619 -0.8591 0.4293 0.4205 0.4200 -0.8874 0.4208 -0.8798 0.4399 -0.8902 0.4301 1.6603 0.8125 0.8053 0.8218 0.8215 0.8068 1.6621 0.8134 1.6559 0.8288 0.8039 0.8215 1.6339 0.8045 1.6752 0.8220 1.6658 0.7973 1.6603 0.8125 0.8053 0.8218 0.8215 0.8068 1.6621 0.8134 1.6559 0.8288 0.8039 0.8215 1.6339 0.8045 1.6752 0.8220 1.6658 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6701 0.8057 0.1551 0.1415 0.7217 0.6646 0.1973 0.6058 0.6275 0.8027 0.1864 0.7412 0.7805 0.1048 0.8027 0.7217 0.7942 0 1 0 2 0 4 1 16 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 15 12 13 14 15 16 17 -0.005965264 -457.636797132629 -0.76938 0.06765 -0.70173 -1.72769 0.26542 -1.46227 -0.61149 -0.03527 -0.64676 1.74612 4.43829 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:-.9924,-2.1993,-.6441;-.4152,-1.6104,-1.1744;-.5322,-3.0391,-.6022;-.6259,1.0112,1.5186;-1.0079,-1.3983,.9016;.1637,.4861,-1.6915;-.6346,1.8486,-1.3762;-.4942,1.9589,-.3977;2.0265,-.0087,.8633;1.7746,-.171,-.0558;-1.5838,1.7876,-1.498;1.4601,-.5956,1.3729;-.8705,-.9015,1.7365;-1.4555,-1.2902,2.3871;-.1628,1.8123,1.2247;.7617,1.5139,1.2107;.6658,-.375,-1.7607;1.0938,-.3761,-2.6184; 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 299.1585883933 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 3.042e-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 0.011 sec Total time needed 0.017 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:-.9924,-2.1993,-.6441;-.4152,-1.6104,-1.1744;-.5322,-3.0391,-.6022;-.6259,1.0112,1.5186;-1.0079,-1.3983,.9016;.1637,.4861,-1.6915;-.6346,1.8486,-1.3762;-.4942,1.9589,-.3977;2.0265,-.0087,.8633;1.7746,-.171,-.0558;-1.5838,1.7876,-1.498;1.4601,-.5956,1.3729;-.8705,-.9015,1.7365;-1.4555,-1.2902,2.3871;-.1628,1.8123,1.2247;.7617,1.5139,1.2107;.6658,-.375,-1.7607;1.0938,-.3761,-2.6184; -457.67801249 299.15858839 -756.83660088 -1226.67012784 469.83352696 -912.63566718 454.95765469 2.00597936 29.999995425867 29.999995425867 59.999990851734 -30.066854906569 -2.676043448713 -32.742898355282 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 -530.5629 -530.3736 -530.1707 -530.1300 -529.7446 -529.7141 -30.7539 -30.4116 -30.1808 -29.9403 -29.7789 -29.4824 -16.7256 -16.3739 -16.1715 -15.9961 -15.5497 -15.3980 -13.4342 -13.0234 -12.1737 -12.0624 -11.8001 -11.2423 -10.4254 -10.2426 -10.0657 -10.0165 -9.6485 -9.3819 2.5472 3.7478 4.0522 4.3806 5.1462 6.2795 7.3029 7.5426 8.3786 8.7349 9.2130 9.8993 22.1348 22.6009 23.2523 23.7273 24.0309 24.5467 24.8720 25.2299 25.5858 26.2287 26.8200 26.9833 27.6854 27.7849 28.4105 28.4211 28.8143 29.4910 30.9838 31.2161 31.6239 32.0995 32.4013 33.1984 33.5994 34.3184 35.4254 35.6733 37.5046 38.2989 46.4088 47.4878 48.0114 48.1080 48.2584 48.4283 48.4860 48.6238 48.6732 48.8632 48.9579 49.0354 49.1561 49.3026 49.3198 49.6754 50.1567 50.4120 52.4534 52.5021 53.2755 53.7175 54.3562 54.9996 66.0285 67.4946 68.2712 69.1890 69.8383 69.9784 73.3858 73.6071 74.0281 74.9238 75.1151 76.6205 686.9904 688.7301 691.6709 693.7145 694.2823 695.9457 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 -0.866810 0.457065 0.418312 0.441139 0.451298 0.467934 -0.874559 0.462137 -0.859392 0.429253 0.420552 0.419931 -0.887434 0.420776 -0.879863 0.439844 -0.890170 0.429987 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 8.8668 0.5429 0.5817 0.5589 0.5487 0.5321 8.8746 0.5379 8.8594 0.5707 0.5794 0.5801 8.8874 0.5792 8.8799 0.5602 8.8902 0.5700 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 -0.8668 0.4571 0.4183 0.4411 0.4513 0.4679 -0.8746 0.4621 -0.8594 0.4293 0.4206 0.4199 -0.8874 0.4208 -0.8799 0.4398 -0.8902 0.4300 1.6606 0.8124 0.8053 0.8217 0.8214 0.8067 1.6618 0.8132 1.6554 0.8289 0.8038 0.8217 1.6340 0.8045 1.6751 0.8220 1.6657 0.7974 1.6606 0.8124 0.8053 0.8217 0.8214 0.8067 1.6618 0.8132 1.6554 0.8289 0.8038 0.8217 1.6340 0.8045 1.6751 0.8220 1.6657 0.7974 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6701 0.8056 0.1555 0.1415 0.7215 0.6640 0.1972 0.6057 0.6275 0.8027 0.1862 0.7413 0.7803 0.1043 0.8028 0.7222 0.7943 0 1 0 2 0 4 1 16 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 15 12 13 14 15 16 17 -0.005965802 -457.636803849393 -0.76959 0.06507 -0.70452 -1.72772 0.26529 -1.46243 -0.61088 -0.03634 -0.64722 1.74755 4.44193 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:-.9899,-2.1985,-.6368;-.4173,-1.6097,-1.1721;-.5315,-3.0397,-.6008;-.6276,1.0028,1.5134;-1.0006,-1.3975,.9041;.164,.4895,-1.6939;-.6313,1.8531,-1.3775;-.4959,1.9594,-.3984;2.0241,-.0153,.8632;1.7692,-.1741,-.0555;-1.5786,1.8018,-1.5062;1.4527,-.598,1.3719;-.8547,-.909,1.7432;-1.4536,-1.2867,2.3893;-.171,1.8094,1.2231;.7548,1.5156,1.2105;.6629,-.3734,-1.7624;1.0955,-.3764,-2.6186; 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 299.2383358168 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 3.039e-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 0.012 sec Total time needed 0.017 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:-.9899,-2.1985,-.6368;-.4173,-1.6097,-1.1721;-.5315,-3.0397,-.6008;-.6276,1.0028,1.5134;-1.0006,-1.3975,.9041;.164,.4895,-1.6939;-.6313,1.8531,-1.3775;-.4959,1.9594,-.3984;2.0241,-.0153,.8632;1.7692,-.1741,-.0555;-1.5786,1.8018,-1.5062;1.4527,-.598,1.3719;-.8547,-.909,1.7432;-1.4536,-1.2867,2.3893;-.171,1.8094,1.2231;.7548,1.5156,1.2105;.6629,-.3734,-1.7624;1.0955,-.3764,-2.6186; -457.67808979 299.23833582 -756.91642561 -1226.82629508 469.90986947 -912.63607121 454.95798142 2.00597881 29.999999033560 29.999999033560 59.999998067121 -30.066914299036 -2.676119662189 -32.743033961225 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 -530.5583 -530.3852 -530.1762 -530.1342 -529.7579 -529.6908 -30.7542 -30.4184 -30.1859 -29.9429 -29.7667 -29.4881 -16.7296 -16.3843 -16.1745 -16.0124 -15.5278 -15.3935 -13.4364 -13.0333 -12.1755 -12.0622 -11.7967 -11.2440 -10.4224 -10.2517 -10.0686 -10.0188 -9.6473 -9.3794 2.5478 3.7417 4.0500 4.3846 5.1653 6.2827 7.3250 7.5278 8.3668 8.7455 9.2161 9.9049 22.1497 22.5944 23.2493 23.7274 24.0277 24.5419 24.8711 25.2199 25.5944 26.2430 26.8111 26.9752 27.6680 27.7899 28.4132 28.4336 28.8065 29.4931 30.9912 31.2149 31.6201 32.1140 32.3919 33.2244 33.5915 34.3130 35.4756 35.6845 37.5300 38.2935 46.4168 47.4845 48.0203 48.1030 48.2525 48.4282 48.4734 48.6210 48.6716 48.8459 48.9554 49.0282 49.1525 49.3194 49.3261 49.6715 50.1803 50.4087 52.4544 52.5072 53.2751 53.7040 54.3785 55.0186 66.0571 67.4948 68.2427 69.2412 69.8128 69.9559 73.4070 73.6111 74.0025 74.9396 75.1164 76.6438 687.0043 688.7187 691.7045 693.7259 694.2839 695.9445 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 -0.867111 0.457302 0.418854 0.440744 0.451694 0.468093 -0.875236 0.462221 -0.860225 0.428632 0.420787 0.420354 -0.887010 0.420917 -0.879307 0.439497 -0.890127 0.429920 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 8.8671 0.5427 0.5811 0.5593 0.5483 0.5319 8.8752 0.5378 8.8602 0.5714 0.5792 0.5796 8.8870 0.5791 8.8793 0.5605 8.8901 0.5701 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 -0.8671 0.4573 0.4189 0.4407 0.4517 0.4681 -0.8752 0.4622 -0.8602 0.4286 0.4208 0.4204 -0.8870 0.4209 -0.8793 0.4395 -0.8901 0.4299 1.6606 0.8122 0.8049 0.8223 0.8208 0.8065 1.6608 0.8131 1.6541 0.8294 0.8036 0.8218 1.6357 0.8044 1.6756 0.8220 1.6657 0.7975 1.6606 0.8122 0.8049 0.8223 0.8208 0.8065 1.6608 0.8131 1.6541 0.8294 0.8036 0.8218 1.6357 0.8044 1.6756 0.8220 1.6657 0.7975 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6700 0.8052 0.1558 0.1413 0.1007 0.7209 0.6631 0.1967 0.6059 0.6273 0.8024 0.1864 0.7418 0.7793 0.1034 0.8026 0.7233 0.7943 0 1 0 2 0 4 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 15 12 13 14 15 16 17 -0.005970371 -457.636804429654 -0.78990 0.06177 -0.72814 -1.70271 0.25828 -1.44443 -0.63398 -0.03263 -0.66662 1.74955 4.44701 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:-.9899,-2.1984,-.6355;-.4171,-1.6091,-1.17;-.5318,-3.0396,-.5999;-.6281,1.0003,1.5122;-.9973,-1.4013,.9062;.1632,.4901,-1.6953;-.6294,1.8556,-1.3788;-.4966,1.9591,-.3988;2.022,-.0159,.8636;1.7676,-.176,-.0552;-1.577,1.8083,-1.5112;1.4518,-.5996,1.3728;-.8538,-.9089,1.7435;-1.4498,-1.2873,2.3911;-.1732,1.8083,1.2229;.7534,1.5169,1.2112;.6617,-.3731,-1.7635;1.0955,-.3761,-2.6187; 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 299.2485048041 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 3.039e-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 0.024 sec Total time needed 0.030 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:-.9899,-2.1984,-.6355;-.4171,-1.6091,-1.17;-.5318,-3.0396,-.5999;-.6281,1.0003,1.5122;-.9973,-1.4013,.9062;.1632,.4901,-1.6953;-.6294,1.8556,-1.3788;-.4966,1.9591,-.3988;2.022,-.0159,.8636;1.7676,-.176,-.0552;-1.577,1.8083,-1.5112;1.4518,-.5996,1.3728;-.8538,-.9089,1.7435;-1.4498,-1.2873,2.3911;-.1732,1.8083,1.2229;.7534,1.5169,1.2112;.6617,-.3731,-1.7635;1.0955,-.3761,-2.6187; -457.67811311 299.24850480 -756.92661792 -1226.85046106 469.92384314 -912.63596035 454.95784724 2.00597916 29.999999436026 29.999999436026 59.999998872052 -30.066920505711 -2.676139516722 -32.743060022434 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 -530.5569 -530.3857 -530.1771 -530.1299 -529.7543 -529.6897 -30.7533 -30.4188 -30.1844 -29.9419 -29.7632 -29.4835 -16.7305 -16.3857 -16.1785 -16.0066 -15.5261 -15.3898 -13.4352 -13.0333 -12.1740 -12.0580 -11.7949 -11.2404 -10.4218 -10.2507 -10.0659 -10.0206 -9.6451 -9.3759 2.5503 3.7435 4.0498 4.3853 5.1670 6.2838 7.3268 7.5301 8.3698 8.7458 9.2260 9.9064 22.1474 22.5999 23.2532 23.7270 24.0291 24.5426 24.8727 25.2215 25.5938 26.2471 26.8087 26.9734 27.6662 27.7895 28.4145 28.4405 28.8078 29.4920 30.9950 31.2221 31.6279 32.1250 32.3914 33.2203 33.5948 34.3188 35.4727 35.6805 37.5362 38.2896 46.4189 47.4857 48.0222 48.1079 48.2533 48.4297 48.4779 48.6222 48.6725 48.8479 48.9543 49.0306 49.1543 49.3218 49.3281 49.6776 50.1823 50.4156 52.4586 52.5091 53.2738 53.7059 54.3783 55.0202 66.0612 67.4999 68.2604 69.2402 69.8333 69.9668 73.4096 73.6068 74.0079 74.9462 75.1314 76.6441 687.0089 688.7219 691.6993 693.7314 694.3005 695.9502 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 -0.866914 0.457397 0.418792 0.440974 0.451722 0.468124 -0.875190 0.462188 -0.860329 0.428540 0.420704 0.420277 -0.887152 0.421008 -0.879410 0.439547 -0.890245 0.429965 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 8.8669 0.5426 0.5812 0.5590 0.5483 0.5319 8.8752 0.5378 8.8603 0.5715 0.5793 0.5797 8.8872 0.5790 8.8794 0.5605 8.8902 0.5700 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 -0.8669 0.4574 0.4188 0.4410 0.4517 0.4681 -0.8752 0.4622 -0.8603 0.4285 0.4207 0.4203 -0.8872 0.4210 -0.8794 0.4395 -0.8902 0.4300 1.6609 0.8121 0.8049 0.8221 0.8209 0.8065 1.6608 0.8131 1.6538 0.8295 0.8037 0.8219 1.6357 0.8043 1.6756 0.8219 1.6655 0.7975 1.6609 0.8121 0.8049 0.8221 0.8209 0.8065 1.6608 0.8131 1.6538 0.8295 0.8037 0.8219 1.6357 0.8043 1.6756 0.8219 1.6655 0.7975 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6700 0.8052 0.1562 0.1413 0.1009 0.7205 0.6627 0.1968 0.6059 0.6272 0.8025 0.1865 0.7419 0.7793 0.1029 0.8025 0.7236 0.7942 0 1 0 2 0 4 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 15 12 13 14 15 16 17 -0.005970100 -457.636811695054 -0.78299 0.05985 -0.72314 -1.70587 0.25819 -1.44769 -0.63234 -0.03297 -0.66531 1.74968 4.44733 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:-.9891,-2.1987,-.6312;-.4187,-1.6083,-1.1671;-.5304,-3.0396,-.5985;-.6307,.9922,1.5106;-.9925,-1.408,.9106;.1606,.4913,-1.699;-.6237,1.8621,-1.3834;-.4957,1.9611,-.4017;2.021,-.0192,.8643;1.7632,-.1779,-.0539;-1.5723,1.8264,-1.523;1.4489,-.5991,1.3761;-.8488,-.9116,1.7454;-1.4405,-1.2892,2.3959;-.18,1.8028,1.2212;.7488,1.5189,1.2141;.6571,-.3731,-1.7656;1.094,-.3767,-2.6184; 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 299.2365883269 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 3.041e-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 0.018 sec Total time needed 0.023 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:-.9891,-2.1987,-.6312;-.4187,-1.6083,-1.1671;-.5304,-3.0396,-.5985;-.6307,.9922,1.5106;-.9925,-1.408,.9106;.1606,.4913,-1.699;-.6237,1.8621,-1.3834;-.4957,1.9611,-.4017;2.021,-.0192,.8643;1.7632,-.1779,-.0539;-1.5723,1.8264,-1.523;1.4489,-.5991,1.3761;-.8488,-.9116,1.7454;-1.4405,-1.2892,2.3959;-.18,1.8028,1.2212;.7488,1.5189,1.2141;.6571,-.3731,-1.7656;1.094,-.3767,-2.6184; -457.67814079 299.23658833 -756.91472912 -1226.83417819 469.91944907 -912.63385818 454.95571739 2.00598393 30.000001030917 30.000001030917 60.000002061835 -30.066767764847 -2.676161669185 -32.742929434032 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 -530.5531 -530.3851 -530.1831 -530.1204 -529.7547 -529.6750 -30.7509 -30.4184 -30.1832 -29.9388 -29.7498 -29.4746 -16.7298 -16.3886 -16.1878 -15.9954 -15.5154 -15.3909 -13.4338 -13.0370 -12.1698 -12.0513 -11.7801 -11.2310 -10.4184 -10.2507 -10.0639 -10.0207 -9.6405 -9.3662 2.5578 3.7464 4.0484 4.3873 5.1741 6.2828 7.3352 7.5315 8.3699 8.7447 9.2450 9.9051 22.1444 22.6122 23.2633 23.7256 24.0353 24.5433 24.8741 25.2201 25.5954 26.2583 26.8055 26.9708 27.6584 27.7807 28.4109 28.4489 28.8034 29.4810 31.0009 31.2384 31.6391 32.1486 32.3889 33.2169 33.5907 34.3243 35.4742 35.6848 37.5519 38.2687 46.4208 47.4875 48.0253 48.1148 48.2560 48.4339 48.4831 48.6277 48.6782 48.8508 48.9502 49.0381 49.1572 49.3324 49.3400 49.6866 50.2020 50.4243 52.4609 52.5078 53.2712 53.7076 54.3767 55.0283 66.0796 67.4902 68.2851 69.2109 69.8712 69.9903 73.4200 73.6013 74.0167 74.9306 75.1638 76.6392 687.0198 688.7204 691.7003 693.7273 694.3188 695.9472 -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 -0.866842 0.457696 0.418817 0.441480 0.452126 0.468146 -0.874972 0.462280 -0.860677 0.428167 0.420499 0.420197 -0.887463 0.421262 -0.879672 0.439325 -0.890382 0.430011 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 8.8668 0.5423 0.5812 0.5585 0.5479 0.5319 8.8750 0.5377 8.8607 0.5718 0.5795 0.5798 8.8875 0.5787 8.8797 0.5607 8.8904 0.5700 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 -0.8668 0.4577 0.4188 0.4415 0.4521 0.4681 -0.8750 0.4623 -0.8607 0.4282 0.4205 0.4202 -0.8875 0.4213 -0.8797 0.4393 -0.8904 0.4300 1.6612 0.8119 0.8049 0.8219 0.8205 0.8065 1.6610 0.8129 1.6528 0.8298 0.8039 0.8222 1.6360 0.8041 1.6751 0.8218 1.6652 0.7974 1.6612 0.8119 0.8049 0.8219 0.8205 0.8065 1.6610 0.8129 1.6528 0.8298 0.8039 0.8222 1.6360 0.8041 1.6751 0.8218 1.6652 0.7974 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6697 0.8052 0.1568 0.1412 0.1017 0.7195 0.6617 0.1967 0.6060 0.6273 0.8027 0.1860 0.7424 0.7789 0.1019 0.8022 0.7246 0.7942 0 1 0 2 0 4 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 15 12 13 14 15 16 17 -0.005968128 -457.636814635140 -0.78096 0.05546 -0.72550 -1.69263 0.25462 -1.43800 -0.62929 -0.03393 -0.66322 1.74186 4.42745 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:-.9893,-2.1995,-.6299;-.42,-1.6083,-1.1661;-.5296,-3.04,-.5982;-.6322,.9895,1.5071;-.9917,-1.4088,.9116;.1605,.493,-1.6995;-.6214,1.8655,-1.3847;-.4965,1.9615,-.4025;2.0204,-.0191,.8653;1.7636,-.1787,-.0529;-1.5693,1.8321,-1.527;1.4495,-.6,1.377;-.8475,-.9127,1.7466;-1.4371,-1.2918,2.3985;-.1822,1.8016,1.2209;.747,1.5193,1.2135;.6544,-.3729,-1.7654;1.0925,-.3776,-2.6178; 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 299.2130985691 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 3.041e-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 0.015 sec Total time needed 0.019 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:-.9893,-2.1995,-.6299;-.42,-1.6083,-1.1661;-.5296,-3.04,-.5982;-.6322,.9895,1.5071;-.9917,-1.4088,.9116;.1605,.493,-1.6995;-.6214,1.8655,-1.3847;-.4965,1.9615,-.4025;2.0204,-.0191,.8653;1.7636,-.1787,-.0529;-1.5693,1.8321,-1.527;1.4495,-.6,1.377;-.8475,-.9127,1.7466;-1.4371,-1.2918,2.3985;-.1822,1.8016,1.2209;.747,1.5193,1.2135;.6544,-.3729,-1.7654;1.0925,-.3776,-2.6178; -457.67813412 299.21309857 -756.89123269 -1226.78702996 469.89579727 -912.63502840 454.95689428 2.00598131 29.999999721580 29.999999721580 59.999999443160 -30.066910265063 -2.676167220288 -32.743077485351 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 -530.5529 -530.3852 -530.1812 -530.1246 -529.7510 -529.6759 -30.7511 -30.4187 -30.1831 -29.9391 -29.7509 -29.4759 -16.7278 -16.3901 -16.1876 -15.9971 -15.5173 -15.3923 -13.4347 -13.0360 -12.1690 -12.0505 -11.7809 -11.2306 -10.4189 -10.2503 -10.0630 -10.0215 -9.6407 -9.3671 2.5576 3.7453 4.0491 4.3888 5.1732 6.2849 7.3330 7.5320 8.3709 8.7450 9.2487 9.9041 22.1451 22.6159 23.2608 23.7271 24.0353 24.5397 24.8771 25.2187 25.5917 26.2631 26.8021 26.9687 27.6577 27.7883 28.4028 28.4512 28.8017 29.4769 31.0037 31.2483 31.6424 32.1546 32.3815 33.2184 33.5897 34.3239 35.4687 35.6836 37.5539 38.2691 46.4202 47.4869 48.0267 48.1152 48.2560 48.4334 48.4829 48.6283 48.6788 48.8526 48.9506 49.0357 49.1573 49.3306 49.3376 49.6863 50.1995 50.4236 52.4632 52.5131 53.2703 53.7077 54.3802 55.0190 66.0810 67.4910 68.2854 69.2321 69.8678 69.9832 73.4295 73.6026 74.0233 74.9370 75.1580 76.6366 687.0227 688.7211 691.6868 693.7372 694.3217 695.9487 -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 -0.866848 0.457751 0.418787 0.441510 0.452137 0.468120 -0.875052 0.462166 -0.860647 0.428020 0.420571 0.420269 -0.887358 0.421293 -0.879660 0.439361 -0.890366 0.429947 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 8.8668 0.5422 0.5812 0.5585 0.5479 0.5319 8.8751 0.5378 8.8606 0.5720 0.5794 0.5797 8.8874 0.5787 8.8797 0.5606 8.8904 0.5701 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 -0.8668 0.4578 0.4188 0.4415 0.4521 0.4681 -0.8751 0.4622 -0.8606 0.4280 0.4206 0.4203 -0.8874 0.4213 -0.8797 0.4394 -0.8904 0.4299 1.6613 0.8118 0.8049 0.8219 0.8205 0.8065 1.6608 0.8130 1.6527 0.8299 0.8038 0.8222 1.6363 0.8041 1.6752 0.8217 1.6651 0.7975 1.6613 0.8118 0.8049 0.8219 0.8205 0.8065 1.6608 0.8130 1.6527 0.8299 0.8038 0.8222 1.6363 0.8041 1.6752 0.8217 1.6651 0.7975 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6696 0.8052 0.1569 0.1412 0.1020 0.7192 0.6616 0.1967 0.6061 0.6273 0.8026 0.1861 0.7427 0.7788 0.1016 0.8022 0.7248 0.7943 0 1 0 2 0 4 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 15 12 13 14 15 16 17 -0.005967084 -457.636817512851 -0.77581 0.05437 -0.72144 -1.69410 0.25443 -1.43967 -0.63415 -0.03245 -0.66660 1.74284 4.42995 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:-.9893,-2.1995,-.6299;-.42,-1.6083,-1.1661;-.5296,-3.04,-.5982;-.6322,.9895,1.5071;-.9917,-1.4088,.9116;.1605,.493,-1.6995;-.6214,1.8655,-1.3847;-.4965,1.9615,-.4025;2.0204,-.0191,.8653;1.7636,-.1787,-.0529;-1.5693,1.8321,-1.527;1.4495,-.6,1.377;-.8475,-.9127,1.7466;-1.4371,-1.2918,2.3985;-.1822,1.8016,1.2209;.747,1.5193,1.2135;.6544,-.3729,-1.7654;1.0925,-.3776,-2.6178; 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 299.2130985691 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 3.041e-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 0.006 sec Total time needed 0.010 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:-.9893,-2.1995,-.6299;-.42,-1.6083,-1.1661;-.5296,-3.04,-.5982;-.6322,.9895,1.5071;-.9917,-1.4088,.9116;.1605,.493,-1.6995;-.6214,1.8655,-1.3847;-.4965,1.9615,-.4025;2.0204,-.0191,.8653;1.7636,-.1787,-.0529;-1.5693,1.8321,-1.527;1.4495,-.6,1.377;-.8475,-.9127,1.7466;-1.4371,-1.2918,2.3985;-.1822,1.8016,1.2209;.747,1.5193,1.2135;.6544,-.3729,-1.7654;1.0925,-.3776,-2.6178; 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