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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4534,.387,-1.4874;1.6096,1.1649,-.8212;.2367,.4905,-2.4132;-.6758,1.0415,-.4381;.3194,-.9303,-.956;.7708,-.8637,1.1872;-2.6924,-1.2398,.0184;-1.8575,-1.6958,-.1348;2.223,1.6734,-.1934;1.6383,2.3522,.1506;-2.4017,-.3251,.1494;1.6337,.3856,1.2517;.2277,-1.8283,-.4215;.9797,-2.3631,-.6781;-1.217,1.3171,.3501;-.7056,.943,1.0782;1.1006,-.1977,1.814; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.3905915962 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 2.677e-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 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4534,.387,-1.4874;1.6096,1.1649,-.8212;.2367,.4905,-2.4132;-.6758,1.0415,-.4381;.3194,-.9303,-.956;.7708,-.8637,1.1872;-2.6924,-1.2398,.0184;-1.8575,-1.6958,-.1348;2.223,1.6734,-.1934;1.6383,2.3522,.1506;-2.4017,-.3251,.1494;1.6337,.3856,1.2517;.2277,-1.8283,-.4215;.9797,-2.3631,-.6781;-1.217,1.3171,.3501;-.7056,.943,1.0782;1.1006,-.1977,1.814; -457.11262686 291.39059160 -748.50321846 -1221.79571970 473.29250124 -911.61566531 454.50303845 2.00574163 29.999954091893 29.999954091893 59.999908183785 -30.017195457181 -2.678004094195 -32.695199551375 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.2878 -525.1913 -525.1516 -524.9566 -524.7345 -524.2149 -25.4473 -25.0952 -24.9839 -24.9332 -24.7010 -23.1428 -11.4521 -11.0795 -10.9235 -10.6674 -10.5447 -8.7278 -7.9431 -7.5657 -7.3461 -7.0491 -6.5278 -5.2414 -5.1906 -5.0321 -4.9074 -4.7106 -4.1747 -4.0630 7.0966 8.2110 9.0051 9.5592 10.3211 11.1738 12.4796 12.8184 13.3333 14.2963 15.3107 26.6316 27.5489 27.8637 28.3748 28.6840 29.2462 29.8562 30.3403 30.7981 31.2413 31.5353 31.9248 32.1650 32.4138 32.9520 33.1125 33.8597 35.2459 35.5527 36.2070 36.7923 37.4784 37.6607 38.5025 39.0998 40.3734 43.0222 43.4053 43.6213 50.4127 52.5411 52.8544 53.1139 53.3131 53.4794 53.6977 53.8180 53.9976 54.0253 54.2082 54.2525 54.6119 54.7650 54.7949 55.0516 55.3164 55.5991 56.3361 56.7223 57.6128 58.3471 59.5715 59.8999 60.4177 71.8448 72.2748 73.1013 73.6217 74.9608 76.3337 78.2377 78.5206 80.4033 81.5793 83.8261 690.3005 695.8630 697.1776 698.1491 698.4600 702.8335 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.941451 0.441920 0.360507 0.429422 0.448867 0.419948 -0.919417 0.416583 -0.900981 0.383721 0.413236 0.408463 -0.904395 0.378304 -0.919176 0.399549 -0.915098 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9415 0.5581 0.6395 0.5706 0.5511 0.5801 8.9194 0.5834 8.9010 0.6163 0.5868 0.5915 8.9044 0.6217 8.9192 0.6005 8.9151 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 -0.9415 0.4419 0.3605 0.4294 0.4489 0.4199 -0.9194 0.4166 -0.9010 0.3837 0.4132 0.4085 -0.9044 0.3783 -0.9192 0.3995 -0.9151 1.5988 0.8367 0.8449 0.8520 0.8184 0.8488 1.5421 0.8369 1.5899 0.8347 0.8515 0.8578 1.5973 0.8347 1.5854 0.8519 1.5786 1.5988 0.8367 0.8449 0.8520 0.8184 0.8488 1.5421 0.8369 1.5899 0.8347 0.8515 0.8578 1.5973 0.8347 1.5854 0.8519 1.5786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2299 0.8304 0.2008 0.2772 0.6049 0.6472 0.5310 0.1254 0.7243 0.7695 0.7441 0.8263 0.1221 0.1126 0.7373 0.8284 0.7733 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 14 11 16 12 13 14 15 -0.006090678 -457.072125073302 1.15347 -0.25364 0.89983 -0.00426 -0.08249 -0.08674 -1.48848 0.57540 -0.91308 1.28489 3.26592 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4555,.384,-1.4881;1.6094,1.1685,-.8234;.2351,.4889,-2.4129;-.6726,1.0399,-.4392;.3074,-.9312,-.9547;.7762,-.866,1.1872;-2.6912,-1.2389,.0122;-1.8551,-1.6954,-.133;2.2234,1.6741,-.1948;1.6376,2.3487,.1549;-2.4008,-.3253,.1524;1.6273,.3915,1.2552;.2283,-1.8298,-.4189;.9797,-2.3609,-.6825;-1.2171,1.3165,.3468;-.7052,.9494,1.0778;1.105,-.2026,1.817; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.3281106246 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 2.677e-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 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4555,.384,-1.4881;1.6094,1.1685,-.8234;.2351,.4889,-2.4129;-.6726,1.0399,-.4392;.3074,-.9312,-.9547;.7762,-.866,1.1872;-2.6912,-1.2389,.0122;-1.8551,-1.6954,-.133;2.2234,1.6741,-.1948;1.6376,2.3487,.1549;-2.4008,-.3253,.1524;1.6273,.3915,1.2552;.2283,-1.8298,-.4189;.9797,-2.3609,-.6825;-1.2171,1.3165,.3468;-.7052,.9494,1.0778;1.105,-.2026,1.817; -457.11257101 291.32811062 -748.44068163 -1221.66029412 473.21961249 -911.61603621 454.50346521 2.00574056 29.999951259474 29.999951259474 59.999902518948 -30.017239368934 -2.677967522433 -32.695206891367 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.2876 -525.2001 -525.1458 -524.9784 -524.7372 -524.2144 -25.4496 -25.1036 -24.9858 -24.9435 -24.7075 -23.1444 -11.4585 -11.0856 -10.9228 -10.6843 -10.5470 -8.7329 -7.9460 -7.5660 -7.3501 -7.0557 -6.5329 -5.2410 -5.1866 -5.0411 -4.9243 -4.7133 -4.1769 -4.0654 7.0907 8.2044 9.0020 9.5510 10.3227 11.1633 12.4843 12.8183 13.3205 14.2893 15.3131 26.6364 27.5414 27.8679 28.3665 28.6823 29.2373 29.8614 30.3338 30.7946 31.2416 31.5397 31.9204 32.1557 32.4148 32.9237 33.1150 33.8359 35.2307 35.5392 36.2328 36.7900 37.4830 37.6424 38.5149 39.1067 40.3471 43.0500 43.3960 43.6424 50.4170 52.5387 52.8479 53.0991 53.3060 53.4635 53.6911 53.8152 53.9799 54.0074 54.2062 54.2468 54.6127 54.7461 54.8056 55.0481 55.3077 55.6019 56.3300 56.7233 57.6023 58.3457 59.5568 59.9022 60.4388 71.8444 72.2811 73.1141 73.6202 74.9574 76.3367 78.2504 78.5193 80.3888 81.5597 83.8528 690.2992 695.8570 697.1875 698.1532 698.4458 702.8146 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.941505 0.441938 0.360514 0.429440 0.449172 0.420160 -0.919443 0.416645 -0.900437 0.383421 0.413289 0.407903 -0.904949 0.378896 -0.918666 0.398957 -0.915334 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9415 0.5581 0.6395 0.5706 0.5508 0.5798 8.9194 0.5834 8.9004 0.6166 0.5867 0.5921 8.9049 0.6211 8.9187 0.6010 8.9153 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 -0.9415 0.4419 0.3605 0.4294 0.4492 0.4202 -0.9194 0.4166 -0.9004 0.3834 0.4133 0.4079 -0.9049 0.3789 -0.9187 0.3990 -0.9153 1.5990 0.8368 0.8449 0.8520 0.8184 0.8487 1.5422 0.8369 1.5903 0.8349 0.8514 0.8583 1.5971 0.8344 1.5855 0.8521 1.5778 1.5990 0.8368 0.8449 0.8520 0.8184 0.8487 1.5422 0.8369 1.5903 0.8349 0.8514 0.8583 1.5971 0.8344 1.5855 0.8521 1.5778 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.2296 0.8304 0.2015 0.2770 0.6054 0.6464 0.5308 0.1256 0.7241 0.7693 0.7442 0.8264 0.1221 0.1124 0.7377 0.8280 0.7743 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 14 11 16 12 13 14 15 -0.006089818 -457.072120971663 1.13293 -0.24872 0.88422 0.01534 -0.08703 -0.07169 -1.47368 0.56985 -0.90383 1.26644 3.21904 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4538,.3854,-1.4877;1.6103,1.167,-.8223;.2322,.4899,-2.4123;-.6739,1.0383,-.4391;.3149,-.9308,-.9545;.7791,-.8681,1.1878;-2.69,-1.2389,.0146;-1.8544,-1.6951,-.1347;2.2226,1.6759,-.1949;1.6348,2.3489,.1542;-2.3999,-.3243,.1487;1.631,.3887,1.2552;.2265,-1.8291,-.4201;.9761,-2.3641,-.6802;-1.215,1.3182,.3481;-.7041,.9477,1.0782;1.0992,-.1982,1.8153; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.4166268915 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 2.675e-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 0.015 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4538,.3854,-1.4877;1.6103,1.167,-.8223;.2322,.4899,-2.4123;-.6739,1.0383,-.4391;.3149,-.9308,-.9545;.7791,-.8681,1.1878;-2.69,-1.2389,.0146;-1.8544,-1.6951,-.1347;2.2226,1.6759,-.1949;1.6348,2.3489,.1542;-2.3999,-.3243,.1487;1.631,.3887,1.2552;.2265,-1.8291,-.4201;.9761,-2.3641,-.6802;-1.215,1.3182,.3481;-.7041,.9477,1.0782;1.0992,-.1982,1.8153; -457.11263940 291.41662689 -748.52926629 -1221.84669807 473.31743178 -911.61830472 454.50566532 2.00573585 29.999952685668 29.999952685668 59.999905371337 -30.017505131236 -2.678026722370 -32.695531853606 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.2846 -525.1956 -525.1640 -524.9517 -524.7307 -524.2133 -25.4522 -25.1021 -24.9911 -24.9303 -24.6962 -23.1409 -11.4589 -11.0809 -10.9325 -10.6670 -10.5402 -8.7288 -7.9441 -7.5676 -7.3476 -7.0447 -6.5278 -5.2420 -5.1973 -5.0401 -4.9038 -4.7065 -4.1721 -4.0614 7.0977 8.2109 9.0064 9.5705 10.3190 11.1721 12.4827 12.8091 13.3355 14.3000 15.3152 26.6348 27.5510 27.8633 28.3787 28.6786 29.2463 29.8658 30.3442 30.8052 31.2354 31.5362 31.9310 32.1642 32.4144 32.9400 33.1194 33.8474 35.2391 35.5479 36.2205 36.7998 37.4893 37.6741 38.5062 39.1097 40.3684 43.0320 43.4121 43.6096 50.4166 52.5393 52.8500 53.1141 53.3150 53.4721 53.6948 53.8134 53.9925 54.0263 54.2120 54.2570 54.6035 54.7609 54.7909 55.0544 55.3107 55.6077 56.3296 56.7190 57.6076 58.3656 59.5646 59.8961 60.4187 71.8566 72.2603 73.1222 73.6211 74.9800 76.3440 78.2192 78.5202 80.4350 81.5683 83.8483 690.3027 695.8765 697.1548 698.1514 698.4635 702.8405 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.941565 0.441966 0.360540 0.429424 0.449024 0.420068 -0.919665 0.416743 -0.900937 0.383815 0.413169 0.408139 -0.904425 0.378472 -0.919436 0.399496 -0.914828 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9416 0.5580 0.6395 0.5706 0.5510 0.5799 8.9197 0.5833 8.9009 0.6162 0.5868 0.5919 8.9044 0.6215 8.9194 0.6005 8.9148 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 -0.9416 0.4420 0.3605 0.4294 0.4490 0.4201 -0.9197 0.4167 -0.9009 0.3838 0.4132 0.4081 -0.9044 0.3785 -0.9194 0.3995 -0.9148 1.5988 0.8369 0.8449 0.8520 0.8184 0.8487 1.5419 0.8369 1.5900 0.8348 0.8515 0.8579 1.5976 0.8346 1.5850 0.8519 1.5787 1.5988 0.8369 0.8449 0.8520 0.8184 0.8487 1.5419 0.8369 1.5900 0.8348 0.8515 0.8579 1.5976 0.8346 1.5850 0.8519 1.5787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2293 0.8303 0.2015 0.2772 0.6058 0.6463 0.5308 0.1255 0.7243 0.7691 0.7442 0.8261 0.1217 0.1125 0.7378 0.8283 0.7735 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 14 11 16 12 13 14 15 -0.006091891 -457.072135513178 1.14921 -0.24948 0.89973 -0.00823 -0.08316 -0.09139 -1.47654 0.57328 -0.90326 1.27818 3.24888 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4519,.3853,-1.4872;1.6102,1.1664,-.8215;.2286,.489,-2.4115;-.6713,1.0431,-.4391;.3226,-.9315,-.9537;.7676,-.8614,1.1897;-2.689,-1.2385,.0151;-1.8536,-1.6945,-.1361;2.2203,1.6775,-.1936;1.6309,2.351,.1522;-2.3991,-.3235,.1456;1.6349,.3847,1.2526;.2278,-1.8288,-.4188;.9734,-2.3691,-.6809;-1.2148,1.3199,.3477;-.7073,.9446,1.0776;1.1098,-.2028,1.8178; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.3414368177 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 2.674e-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 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4519,.3853,-1.4872;1.6102,1.1664,-.8215;.2286,.489,-2.4115;-.6713,1.0431,-.4391;.3226,-.9315,-.9537;.7676,-.8614,1.1897;-2.689,-1.2385,.0151;-1.8536,-1.6945,-.1361;2.2203,1.6775,-.1936;1.6309,2.351,.1522;-2.3991,-.3235,.1456;1.6349,.3847,1.2526;.2278,-1.8288,-.4188;.9734,-2.3691,-.6809;-1.2148,1.3199,.3477;-.7073,.9446,1.0776;1.1098,-.2028,1.8178; -457.11255980 291.34143682 -748.45399662 -1221.68732668 473.23333006 -911.61717451 454.50461471 2.00573799 29.999954521577 29.999954521577 59.999909043153 -30.017344326797 -2.677963706811 -32.695308033609 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.2904 -525.1991 -525.1509 -524.9707 -524.7359 -524.2179 -25.4511 -25.1045 -24.9877 -24.9409 -24.7056 -23.1463 -11.4602 -11.0846 -10.9211 -10.6797 -10.5497 -8.7333 -7.9509 -7.5662 -7.3475 -7.0509 -6.5348 -5.2487 -5.1882 -5.0388 -4.9192 -4.7122 -4.1777 -4.0672 7.0895 8.2078 9.0031 9.5475 10.3204 11.1621 12.4711 12.8241 13.3329 14.2875 15.3075 26.6239 27.5428 27.8608 28.3782 28.6816 29.2517 29.8579 30.3380 30.7913 31.2564 31.5224 31.9074 32.1568 32.4064 32.9429 33.1054 33.8503 35.2290 35.5412 36.1909 36.7887 37.4734 37.6773 38.4861 39.0890 40.3729 42.9977 43.4005 43.6425 50.4130 52.5291 52.8443 53.1121 53.3071 53.4746 53.6943 53.8126 53.9858 54.0139 54.2060 54.2413 54.6180 54.7487 54.8069 55.0508 55.3116 55.6038 56.3396 56.7148 57.6071 58.3732 59.5433 59.8986 60.4201 71.8398 72.2677 73.1082 73.6019 74.9893 76.3280 78.2480 78.5347 80.4377 81.5345 83.8208 690.3010 695.8509 697.1840 698.1377 698.4532 702.8280 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.941521 0.441945 0.360694 0.429480 0.448883 0.420181 -0.919567 0.416656 -0.900709 0.383908 0.413030 0.408201 -0.904469 0.378523 -0.918692 0.398844 -0.915386 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9415 0.5581 0.6393 0.5705 0.5511 0.5798 8.9196 0.5833 8.9007 0.6161 0.5870 0.5918 8.9045 0.6215 8.9187 0.6012 8.9154 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 -0.9415 0.4419 0.3607 0.4295 0.4489 0.4202 -0.9196 0.4167 -0.9007 0.3839 0.4130 0.4082 -0.9045 0.3785 -0.9187 0.3988 -0.9154 1.5989 0.8368 0.8448 0.8520 0.8183 0.8485 1.5420 0.8371 1.5904 0.8348 0.8516 0.8580 1.5974 0.8346 1.5854 0.8520 1.5775 1.5989 0.8368 0.8448 0.8520 0.8183 0.8485 1.5420 0.8371 1.5904 0.8348 0.8516 0.8580 1.5974 0.8346 1.5854 0.8520 1.5775 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.2288 0.8302 0.2021 0.2772 0.6062 0.6457 0.5309 0.1248 0.7244 0.7689 0.7445 0.8260 0.1217 0.1124 0.7378 0.8283 0.7747 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 14 11 16 12 13 14 15 -0.006091102 -457.072127427033 1.12803 -0.24516 0.88286 -0.00627 -0.08141 -0.08768 -1.49012 0.57274 -0.91739 1.27622 3.24389 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4534,.3836,-1.4874;1.6098,1.169,-.8225;.2281,.4882,-2.4111;-.6701,1.0406,-.4395;.3144,-.9321,-.9534;.7753,-.866,1.1903;-2.6884,-1.2381,.0132;-1.8526,-1.6939,-.1363;2.2199,1.6779,-.1932;1.6304,2.3507,.1538;-2.3988,-.3233,.146;1.6353,.3851,1.2543;.2276,-1.8294,-.417;.9734,-2.3675,-.6829;-1.213,1.32,.3471;-.7056,.9462,1.0778;1.1039,-.1994,1.8169; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.4207685263 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 2.675e-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 -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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4534,.3836,-1.4874;1.6098,1.169,-.8225;.2281,.4882,-2.4111;-.6701,1.0406,-.4395;.3144,-.9321,-.9534;.7753,-.866,1.1903;-2.6884,-1.2381,.0132;-1.8526,-1.6939,-.1363;2.2199,1.6779,-.1932;1.6304,2.3507,.1538;-2.3988,-.3233,.146;1.6353,.3851,1.2543;.2276,-1.8294,-.417;.9734,-2.3675,-.6829;-1.213,1.32,.3471;-.7056,.9462,1.0778;1.1039,-.1994,1.8169; -457.11263322 291.42076853 -748.53340175 -1221.85434388 473.32094213 -911.61666821 454.50403499 2.00573944 29.999951644040 29.999951644040 59.999903288080 -30.017368481375 -2.678008779636 -32.695377261012 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.2875 -525.1959 -525.1479 -524.9557 -524.7332 -524.2141 -25.4491 -25.1026 -24.9862 -24.9312 -24.6994 -23.1415 -11.4596 -11.0806 -10.9241 -10.6687 -10.5443 -8.7280 -7.9462 -7.5632 -7.3438 -7.0474 -6.5301 -5.2435 -5.1931 -5.0329 -4.9070 -4.7097 -4.1719 -4.0634 7.0968 8.2118 9.0070 9.5628 10.3223 11.1687 12.4779 12.8217 13.3340 14.2945 15.3121 26.6368 27.5492 27.8613 28.3788 28.6793 29.2470 29.8549 30.3407 30.8030 31.2476 31.5317 31.9232 32.1637 32.4111 32.9377 33.1189 33.8472 35.2384 35.5473 36.2203 36.8100 37.4856 37.6750 38.4959 39.1093 40.3707 43.0078 43.4079 43.6109 50.4214 52.5339 52.8501 53.1140 53.3139 53.4676 53.6953 53.8182 53.9938 54.0252 54.2091 54.2475 54.6126 54.7607 54.8008 55.0517 55.3077 55.6127 56.3328 56.7209 57.6069 58.3777 59.5617 59.8914 60.4247 71.8514 72.2712 73.1183 73.6116 74.9734 76.3418 78.2430 78.5251 80.4499 81.5184 83.8392 690.3064 695.8664 697.1693 698.1401 698.4566 702.8324 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.941518 0.441939 0.360499 0.429358 0.449011 0.420239 -0.919614 0.416706 -0.900760 0.383934 0.413015 0.408283 -0.904511 0.378518 -0.919319 0.399295 -0.915074 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9415 0.5581 0.6395 0.5706 0.5510 0.5798 8.9196 0.5833 8.9008 0.6161 0.5870 0.5917 8.9045 0.6215 8.9193 0.6007 8.9151 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 -0.9415 0.4419 0.3605 0.4294 0.4490 0.4202 -0.9196 0.4167 -0.9008 0.3839 0.4130 0.4083 -0.9045 0.3785 -0.9193 0.3993 -0.9151 1.5988 0.8369 0.8449 0.8521 0.8184 0.8485 1.5419 0.8371 1.5903 0.8348 0.8516 0.8578 1.5975 0.8346 1.5849 0.8519 1.5783 1.5988 0.8369 0.8449 0.8521 0.8184 0.8485 1.5419 0.8371 1.5903 0.8348 0.8516 0.8578 1.5975 0.8346 1.5849 0.8519 1.5783 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2286 0.8304 0.2021 0.2773 0.6065 0.6458 0.5307 0.1251 0.7244 0.7688 0.7444 0.8260 0.1214 0.1124 0.7379 0.8283 0.7740 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 14 11 16 12 13 14 15 -0.006092624 -457.072141116281 1.13440 -0.24410 0.89030 -0.01095 -0.08154 -0.09249 -1.48646 0.57480 -0.91167 1.27763 3.24747 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.453,.3836,-1.4876;1.611,1.1679,-.8216;.2258,.4879,-2.4109;-.6705,1.0374,-.4398;.3156,-.9319,-.9528;.7819,-.8691,1.1891;-2.6874,-1.2374,.0098;-1.8509,-1.6933,-.136;2.2203,1.6814,-.196;1.6266,2.3479,.1563;-2.3982,-.3228,.1455;1.6301,.3902,1.2568;.2247,-1.8296,-.4177;.9697,-2.3694,-.6816;-1.2122,1.3207,.3463;-.7034,.951,1.0781;1.1066,-.203,1.8181; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.3683474856 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 2.673e-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 -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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.453,.3836,-1.4876;1.611,1.1679,-.8216;.2258,.4879,-2.4109;-.6705,1.0374,-.4398;.3156,-.9319,-.9528;.7819,-.8691,1.1891;-2.6874,-1.2374,.0098;-1.8509,-1.6933,-.136;2.2203,1.6814,-.196;1.6266,2.3479,.1563;-2.3982,-.3228,.1455;1.6301,.3902,1.2568;.2247,-1.8296,-.4177;.9697,-2.3694,-.6816;-1.2122,1.3207,.3463;-.7034,.951,1.0781;1.1066,-.203,1.8181; -457.11259394 291.36834749 -748.48094143 -1221.74058316 473.25964173 -911.61728951 454.50469557 2.00573789 29.999952260014 29.999952260014 59.999904520027 -30.017335320712 -2.677970199322 -32.695305520034 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.2930 -525.2030 -525.1652 -524.9633 -524.7294 -524.2147 -25.4557 -25.1089 -24.9960 -24.9355 -24.6986 -23.1435 -11.4657 -11.0834 -10.9352 -10.6762 -10.5411 -8.7344 -7.9517 -7.5674 -7.3508 -7.0448 -6.5338 -5.2485 -5.1977 -5.0498 -4.9128 -4.7061 -4.1746 -4.0643 7.0894 8.2028 9.0036 9.5652 10.3147 11.1614 12.4770 12.8066 13.3352 14.2935 15.3117 26.6279 27.5449 27.8581 28.3826 28.6744 29.2466 29.8679 30.3406 30.8018 31.2437 31.5257 31.9213 32.1556 32.4077 32.9310 33.1146 33.8336 35.2215 35.5337 36.2073 36.7955 37.4928 37.6951 38.4897 39.1066 40.3638 43.0249 43.4110 43.6235 50.4155 52.5275 52.8417 53.1112 53.3102 53.4660 53.6919 53.8078 53.9793 54.0171 54.2123 54.2516 54.6072 54.7453 54.7953 55.0545 55.3054 55.6119 56.3272 56.7113 57.6022 58.3922 59.5404 59.8966 60.4166 71.8577 72.2491 73.1289 73.5928 74.9838 76.3409 78.2202 78.5252 80.4642 81.5408 83.8408 690.3001 695.8748 697.1549 698.1398 698.4583 702.8406 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.941597 0.442035 0.360736 0.429492 0.449088 0.420195 -0.919810 0.416876 -0.900700 0.383902 0.412980 0.407678 -0.904448 0.378607 -0.919159 0.398898 -0.914772 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9416 0.5580 0.6393 0.5705 0.5509 0.5798 8.9198 0.5831 8.9007 0.6161 0.5870 0.5923 8.9044 0.6214 8.9192 0.6011 8.9148 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 -0.9416 0.4420 0.3607 0.4295 0.4491 0.4202 -0.9198 0.4169 -0.9007 0.3839 0.4130 0.4077 -0.9044 0.3786 -0.9192 0.3989 -0.9148 1.5990 0.8370 0.8448 0.8520 0.8183 0.8486 1.5418 0.8371 1.5904 0.8349 0.8516 0.8583 1.5979 0.8345 1.5847 0.8520 1.5781 1.5990 0.8370 0.8448 0.8520 0.8183 0.8486 1.5418 0.8371 1.5904 0.8349 0.8516 0.8583 1.5979 0.8345 1.5847 0.8520 1.5781 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2282 0.8302 0.2026 0.2774 0.6069 0.6451 0.5305 0.1253 0.7244 0.7684 0.7447 0.8258 0.1213 0.1121 0.7384 0.8282 0.7747 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 14 11 16 12 13 14 15 -0.006092324 -457.072138863542 1.13031 -0.24300 0.88731 -0.01401 -0.08195 -0.09596 -1.47095 0.56987 -0.90108 1.26825 3.22364 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.453,.3824,-1.4874;1.6097,1.1706,-.8225;.2245,.4866,-2.4103;-.6683,1.0394,-.4397;.3156,-.9327,-.9522;.7788,-.8675,1.1904;-2.6869,-1.2372,.0105;-1.8506,-1.6928,-.1375;2.2183,1.6812,-.1939;1.6258,2.3502,.1554;-2.3979,-.3223,.1437;1.6344,.3867,1.256;.2257,-1.8299,-.4161;.969,-2.371,-.6828;-1.2108,1.3215,.3464;-.7041,.9483,1.0779;1.1072,-.2019,1.8182; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.4053043677 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 2.673e-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 -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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.453,.3824,-1.4874;1.6097,1.1706,-.8225;.2245,.4866,-2.4103;-.6683,1.0394,-.4397;.3156,-.9327,-.9522;.7788,-.8675,1.1904;-2.6869,-1.2372,.0105;-1.8506,-1.6928,-.1375;2.2183,1.6812,-.1939;1.6258,2.3502,.1554;-2.3979,-.3223,.1437;1.6344,.3867,1.256;.2257,-1.8299,-.4161;.969,-2.371,-.6828;-1.2108,1.3215,.3464;-.7041,.9483,1.0779;1.1072,-.2019,1.8182; -457.11261752 291.40530437 -748.51792189 -1221.81954476 473.30162287 -911.61714484 454.50452732 2.00573832 29.999951653506 29.999951653506 59.999903307012 -30.017379946758 -2.677990435545 -32.695370382303 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.2913 -525.1998 -525.1543 -524.9580 -524.7310 -524.2141 -25.4521 -25.1076 -24.9904 -24.9319 -24.6986 -23.1423 -11.4638 -11.0824 -10.9277 -10.6713 -10.5426 -8.7304 -7.9499 -7.5646 -7.3452 -7.0454 -6.5329 -5.2470 -5.1953 -5.0397 -4.9089 -4.7077 -4.1724 -4.0646 7.0938 8.2083 9.0060 9.5640 10.3188 11.1656 12.4759 12.8171 13.3346 14.2930 15.3123 26.6342 27.5479 27.8591 28.3834 28.6759 29.2489 29.8580 30.3410 30.8027 31.2505 31.5260 31.9204 32.1598 32.4097 32.9347 33.1170 33.8402 35.2274 35.5400 36.2119 36.8086 37.4884 37.6900 38.4888 39.1104 40.3680 43.0099 43.4102 43.6139 50.4204 52.5280 52.8448 53.1143 53.3126 53.4660 53.6931 53.8143 53.9874 54.0227 54.2109 54.2468 54.6117 54.7534 54.8016 55.0531 55.3048 55.6161 56.3303 56.7173 57.6042 58.3959 59.5498 59.8925 60.4203 71.8550 72.2614 73.1259 73.6016 74.9844 76.3429 78.2355 78.5266 80.4689 81.5043 83.8442 690.3054 695.8695 697.1635 698.1327 698.4590 702.8385 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.941517 0.441968 0.360599 0.429369 0.449061 0.420274 -0.919747 0.416842 -0.900640 0.384000 0.412893 0.408058 -0.904498 0.378579 -0.919280 0.399040 -0.915003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9415 0.5580 0.6394 0.5706 0.5509 0.5797 8.9197 0.5832 8.9006 0.6160 0.5871 0.5919 8.9045 0.6214 8.9193 0.6010 8.9150 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 -0.9415 0.4420 0.3606 0.4294 0.4491 0.4203 -0.9197 0.4168 -0.9006 0.3840 0.4129 0.4081 -0.9045 0.3786 -0.9193 0.3990 -0.9150 1.5989 0.8370 0.8448 0.8521 0.8183 0.8484 1.5418 0.8372 1.5905 0.8348 0.8516 0.8579 1.5977 0.8345 1.5847 0.8519 1.5780 1.5989 0.8370 0.8448 0.8521 0.8183 0.8484 1.5418 0.8372 1.5905 0.8348 0.8516 0.8579 1.5977 0.8345 1.5847 0.8519 1.5780 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2280 0.8303 0.2027 0.2774 0.6072 0.6452 0.5304 0.1251 0.7244 0.7683 0.7448 0.8258 0.1212 0.1121 0.7383 0.8282 0.7745 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 14 11 16 12 13 14 15 -0.006092951 -457.072145600593 1.12725 -0.24080 0.88645 -0.01445 -0.08082 -0.09526 -1.48250 0.57268 -0.90982 1.27383 3.23781 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4532,.381,-1.487;1.6106,1.1702,-.8215;.2222,.4853,-2.4093;-.666,1.0397,-.4397;.3143,-.9335,-.9514;.7799,-.8679,1.1915;-2.6865,-1.2359,.0061;-1.8497,-1.692,-.1375;2.2167,1.6848,-.1941;1.6205,2.3503,.1557;-2.3973,-.3217,.1438;1.6366,.3855,1.2556;.2259,-1.8304,-.4143;.9667,-2.3731,-.6845;-1.2086,1.3226,.3463;-.7034,.9478,1.078;1.108,-.2012,1.8183; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.4200355973 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 2.673e-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 0.012 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4532,.381,-1.487;1.6106,1.1702,-.8215;.2222,.4853,-2.4093;-.666,1.0397,-.4397;.3143,-.9335,-.9514;.7799,-.8679,1.1915;-2.6865,-1.2359,.0061;-1.8497,-1.692,-.1375;2.2167,1.6848,-.1941;1.6205,2.3503,.1557;-2.3973,-.3217,.1438;1.6366,.3855,1.2556;.2259,-1.8304,-.4143;.9667,-2.3731,-.6845;-1.2086,1.3226,.3463;-.7034,.9478,1.078;1.108,-.2012,1.8183; -457.11262625 291.42003560 -748.53266184 -1221.84875906 473.31609721 -911.61645489 454.50382864 2.00573988 29.999950925180 29.999950925180 59.999901850359 -30.017284527348 -2.677983166098 -32.695267693446 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.2923 -525.1993 -525.1574 -524.9560 -524.7335 -524.2127 -25.4524 -25.1066 -24.9927 -24.9302 -24.6995 -23.1409 -11.4649 -11.0805 -10.9304 -10.6695 -10.5437 -8.7301 -7.9511 -7.5633 -7.3455 -7.0465 -6.5328 -5.2474 -5.1976 -5.0402 -4.9078 -4.7099 -4.1707 -4.0630 7.0935 8.2095 9.0077 9.5655 10.3160 11.1625 12.4710 12.8161 13.3358 14.2903 15.3120 26.6339 27.5462 27.8562 28.3825 28.6733 29.2487 29.8560 30.3413 30.8043 31.2491 31.5284 31.9191 32.1582 32.4035 32.9299 33.1176 33.8354 35.2271 35.5362 36.2177 36.8169 37.4955 37.7029 38.4824 39.1154 40.3705 42.9968 43.4079 43.6064 50.4238 52.5217 52.8441 53.1142 53.3128 53.4631 53.6938 53.8133 53.9876 54.0240 54.2096 54.2469 54.6104 54.7542 54.8011 55.0505 55.3046 55.6210 56.3261 56.7180 57.6029 58.4032 59.5469 59.8876 60.4226 71.8527 72.2526 73.1220 73.5890 74.9811 76.3449 78.2291 78.5225 80.4805 81.4937 83.8404 690.3075 695.8663 697.1509 698.1236 698.4580 702.8403 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.941556 0.441994 0.360637 0.429356 0.449098 0.420371 -0.919697 0.416848 -0.900766 0.384160 0.412795 0.408037 -0.904560 0.378553 -0.919402 0.399011 -0.914880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9416 0.5580 0.6394 0.5706 0.5509 0.5796 8.9197 0.5832 8.9008 0.6158 0.5872 0.5920 8.9046 0.6214 8.9194 0.6010 8.9149 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 -0.9416 0.4420 0.3606 0.4294 0.4491 0.4204 -0.9197 0.4168 -0.9008 0.3842 0.4128 0.4080 -0.9046 0.3786 -0.9194 0.3990 -0.9149 1.5989 0.8370 0.8448 0.8521 0.8182 0.8483 1.5419 0.8372 1.5905 0.8349 0.8517 0.8579 1.5976 0.8346 1.5845 0.8519 1.5782 1.5989 0.8370 0.8448 0.8521 0.8182 0.8483 1.5419 0.8372 1.5905 0.8349 0.8517 0.8579 1.5976 0.8346 1.5845 0.8519 1.5782 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2275 0.8303 0.2029 0.2776 0.6077 0.6449 0.5301 0.1250 0.7244 0.7682 0.7449 0.8256 0.1209 0.1120 0.7385 0.8282 0.7746 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 14 11 16 12 13 14 15 -0.006094245 -457.072145850206 1.12188 -0.23868 0.88320 -0.02617 -0.07843 -0.10460 -1.47678 0.57213 -0.90465 1.26861 3.22455 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4532,.381,-1.487;1.6106,1.1702,-.8215;.2222,.4853,-2.4093;-.666,1.0397,-.4397;.3143,-.9335,-.9514;.7799,-.8679,1.1915;-2.6865,-1.2359,.0061;-1.8497,-1.692,-.1375;2.2167,1.6848,-.1941;1.6205,2.3503,.1557;-2.3973,-.3217,.1438;1.6366,.3855,1.2556;.2259,-1.8304,-.4143;.9667,-2.3731,-.6845;-1.2086,1.3226,.3463;-.7034,.9478,1.078;1.108,-.2012,1.8183; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.4200355973 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 2.673e-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 0.012 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.4532,.381,-1.487;1.6106,1.1702,-.8215;.2222,.4853,-2.4093;-.666,1.0397,-.4397;.3143,-.9335,-.9514;.7799,-.8679,1.1915;-2.6865,-1.2359,.0061;-1.8497,-1.692,-.1375;2.2167,1.6848,-.1941;1.6205,2.3503,.1557;-2.3973,-.3217,.1438;1.6366,.3855,1.2556;.2259,-1.8304,-.4143;.9667,-2.3731,-.6845;-1.2086,1.3226,.3463;-.7034,.9478,1.078;1.108,-.2012,1.8183; 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