Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6764,-.2273,.6076;-.5176,1.7156,1.4147;-1.3463,1.3055,1.7488;-2.6505,.1244,1.9675;-2.5096,-.4094,1.1771;-.7704,2.2096,.6018;-2.4973,-.4714,2.7035;.686,-.2574,.6185;.2214,.6374,.9906;-1.1034,2.6542,-1.0592;-.5374,3.3387,-1.4203;-.8513,1.842,-1.5165;3.29,-.5355,.2146;3.4655,-.0906,-.619;3.2026,-1.4652,-.0201;.1167,-.8318,-.6747;-1.2205,-1.0996,-.4359;.2493,.13,-1.6865;.8473,-1.9568,-.9789; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.8734493809 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 2.025e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6764,-.2273,.6076;-.5176,1.7156,1.4147;-1.3463,1.3055,1.7488;-2.6505,.1244,1.9675;-2.5096,-.4094,1.1771;-.7704,2.2096,.6018;-2.4973,-.4714,2.7035;.686,-.2574,.6185;.2214,.6374,.9906;-1.1034,2.6542,-1.0592;-.5374,3.3387,-1.4203;-.8513,1.842,-1.5165;3.29,-.5355,.2146;3.4655,-.0906,-.619;3.2026,-1.4652,-.0201;.1167,-.8318,-.6747;-1.2205,-1.0996,-.4359;.2493,.13,-1.6865;.8473,-1.9568,-.9789; -705.39824870 560.87344938 -1266.27169808 -2095.95339310 829.68169502 -1406.58427896 701.18603026 2.00600728 40.999981367114 40.999981367114 81.999962734227 -44.216723750569 -3.736319706323 -47.953043456892 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6155 -681.5653 -681.4068 -531.5745 -531.3522 -530.8888 -530.8832 -530.7064 -192.2160 -35.5716 -34.3100 -34.2426 -31.8124 -31.4186 -30.9928 -30.8968 -30.3840 -17.8432 -17.5840 -17.2441 -16.8435 -16.7446 -16.5205 -15.8463 -15.2182 -14.9537 -13.7709 -13.4560 -12.9902 -12.8160 -12.6384 -12.6061 -12.3191 -12.0160 -11.7951 -11.4488 -11.3682 -11.0575 -10.7484 -10.5879 -10.4115 2.5383 2.9076 3.4045 4.8758 5.2555 5.8369 5.9893 6.8005 7.5396 8.3506 8.3997 8.7935 9.7794 10.4111 11.2428 12.9644 14.2294 15.0432 21.0401 22.1817 22.4116 23.3187 23.4823 24.1881 24.4299 25.2541 25.8150 25.8954 26.1663 26.4114 26.9592 27.7173 28.5485 29.4071 29.8636 29.9767 30.2889 30.5419 31.0198 31.0718 31.7479 31.9875 32.7240 33.2016 33.7811 33.9261 34.2813 34.3960 34.6256 35.4735 35.5853 35.9227 36.6721 37.0622 37.5076 37.8458 39.5616 40.3704 40.9123 41.6396 45.1362 45.8507 45.9777 46.8532 47.1885 47.4146 47.5196 47.6833 47.7776 47.8092 47.9981 48.0563 48.3714 48.8084 48.9231 49.0279 49.1814 49.5695 49.6068 51.5472 52.1254 52.6951 53.2960 53.5276 55.5015 56.5897 59.3562 63.9213 65.0580 65.6293 67.1043 67.2014 68.7266 69.5683 70.3001 71.9197 72.5348 72.8218 73.8155 74.3376 79.5167 82.1619 88.6229 88.8758 89.4852 270.3152 687.3141 688.4255 689.8766 694.2816 698.0716 890.5310 891.6805 899.7721 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500998 -0.898133 0.466075 -0.833230 0.453691 0.465165 0.432289 -0.811873 0.510361 -0.841460 0.429880 0.461218 -0.812178 0.444194 0.452998 0.731582 -0.380754 -0.400060 -0.370761 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4990 8.8981 0.5339 8.8332 0.5463 0.5348 0.5677 8.8119 0.4896 8.8415 0.5701 0.5388 8.8122 0.5558 0.5470 4.2684 9.3808 9.4001 9.3708 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5010 -0.8981 0.4661 -0.8332 0.4537 0.4652 0.4323 -0.8119 0.5104 -0.8415 0.4299 0.4612 -0.8122 0.4442 0.4530 0.7316 -0.3808 -0.4001 -0.3708 0.7673 1.6859 0.8054 1.7034 0.7956 0.8078 0.7939 1.8186 0.7559 1.6956 0.7963 0.7929 1.7423 0.7841 0.7829 3.6197 1.0309 1.0108 1.0379 0.7673 1.6859 0.8054 1.7034 0.7956 0.8078 0.7939 1.8186 0.7559 1.6956 0.7963 0.7929 1.7423 0.7841 0.7829 3.6197 1.0309 1.0108 1.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6093 0.1544 0.6641 0.6589 0.2966 0.1414 0.7442 0.7949 0.1477 0.4523 0.7010 0.7968 0.7241 0.7835 0.7682 0.9444 0.9058 0.9889 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006786718 -705.338789516022 0.28880 0.76641 1.05521 9.60137 -9.05038 0.55099 7.84941 -7.65689 0.19252 1.20587 3.06507 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6763,-.2272,.6075;-.5177,1.7156,1.4148;-1.3461,1.3053,1.7496;-2.6507,.1244,1.9686;-2.5104,-.4077,1.1769;-.7713,2.2094,.6021;-2.4952,-.4726,2.7032;.6858,-.2571,.6182;.2215,.6382,.9895;-1.1032,2.6538,-1.0589;-.5389,3.3392,-1.4211;-.851,1.8421,-1.5171;3.2899,-.5361,.2153;3.4676,-.091,-.6179;3.2011,-1.4656,-.0202;.1168,-.8317,-.675;-1.2204,-1.0996,-.4362;.2494,.13,-1.6868;.8474,-1.9567,-.9789; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.8603743884 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 2.024e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6763,-.2272,.6075;-.5177,1.7156,1.4148;-1.3461,1.3053,1.7496;-2.6507,.1244,1.9686;-2.5104,-.4077,1.1769;-.7713,2.2094,.6021;-2.4952,-.4726,2.7032;.6858,-.2571,.6182;.2215,.6382,.9895;-1.1032,2.6538,-1.0589;-.5389,3.3392,-1.4211;-.851,1.8421,-1.5171;3.2899,-.5361,.2153;3.4676,-.091,-.6179;3.2011,-1.4656,-.0202;.1168,-.8317,-.675;-1.2204,-1.0996,-.4362;.2494,.13,-1.6868;.8474,-1.9567,-.9789; -705.39822735 560.86037439 -1266.25860174 -2095.92735786 829.66875612 -1406.58352570 701.18529834 2.00600830 40.999981654456 40.999981654456 81.999963308912 -44.216692979970 -3.736315101800 -47.953008081769 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6162 -681.5629 -681.4091 -531.5718 -531.3512 -530.8896 -530.8823 -530.7058 -192.2162 -35.5717 -34.3094 -34.2436 -31.8113 -31.4174 -30.9924 -30.8961 -30.3839 -17.8433 -17.5838 -17.2416 -16.8441 -16.7435 -16.5201 -15.8464 -15.2183 -14.9539 -13.7706 -13.4551 -12.9897 -12.8154 -12.6383 -12.6071 -12.3191 -12.0154 -11.7954 -11.4483 -11.3684 -11.0565 -10.7485 -10.5879 -10.4115 2.5384 2.9070 3.4040 4.8764 5.2552 5.8359 5.9889 6.8003 7.5406 8.3509 8.3976 8.7937 9.7786 10.4123 11.2420 12.9640 14.2297 15.0431 21.0401 22.1809 22.4131 23.3207 23.4824 24.1854 24.4306 25.2553 25.8146 25.8945 26.1658 26.4114 26.9576 27.7187 28.5482 29.4064 29.8618 29.9735 30.2869 30.5409 31.0212 31.0711 31.7475 31.9892 32.7241 33.2001 33.7813 33.9264 34.2825 34.3960 34.6243 35.4723 35.5837 35.9253 36.6727 37.0631 37.5071 37.8470 39.5683 40.3702 40.9094 41.6352 45.1363 45.8507 45.9760 46.8554 47.1898 47.4163 47.5193 47.6839 47.7777 47.8089 47.9990 48.0578 48.3715 48.8088 48.9226 49.0263 49.1825 49.5700 49.6081 51.5463 52.1259 52.6959 53.2957 53.5276 55.4976 56.5887 59.3567 63.9206 65.0515 65.6294 67.1041 67.2014 68.7275 69.5697 70.3008 71.9196 72.5315 72.8187 73.8158 74.3376 79.5154 82.1621 88.6224 88.8762 89.4848 270.3146 687.3145 688.4262 689.8743 694.2812 698.0745 890.5303 891.6803 899.7720 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500996 -0.898110 0.466020 -0.833170 0.453642 0.465210 0.432317 -0.811852 0.510357 -0.841513 0.429904 0.461232 -0.812180 0.444167 0.453001 0.731556 -0.380770 -0.400059 -0.370750 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4990 8.8981 0.5340 8.8332 0.5464 0.5348 0.5677 8.8119 0.4896 8.8415 0.5701 0.5388 8.8122 0.5558 0.5470 4.2684 9.3808 9.4001 9.3708 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5010 -0.8981 0.4660 -0.8332 0.4536 0.4652 0.4323 -0.8119 0.5104 -0.8415 0.4299 0.4612 -0.8122 0.4442 0.4530 0.7316 -0.3808 -0.4001 -0.3708 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8186 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6198 1.0309 1.0108 1.0379 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8186 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6198 1.0309 1.0108 1.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6093 0.1544 0.6641 0.6589 0.2966 0.1414 0.7443 0.7949 0.1477 0.4523 0.7010 0.7967 0.7241 0.7836 0.7682 0.9444 0.9059 0.9889 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006786382 -705.338768358866 0.28829 0.76706 1.05535 9.60226 -9.04939 0.55287 7.84872 -7.65961 0.18911 1.20632 3.06622 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6763,-.2271,.6074;-.5177,1.7156,1.4146;-1.3462,1.3056,1.7492;-2.6503,.1243,1.968;-2.5095,-.4089,1.1772;-.7709,2.2095,.6018;-2.4961,-.4719,2.7036;.6859,-.2571,.6181;.2214,.6378,.9902;-1.1038,2.6541,-1.0593;-.5384,3.339,-1.4207;-.8513,1.842,-1.5167;3.29,-.5362,.2153;3.4671,-.0912,-.618;3.2016,-1.4658,-.0198;.1168,-.8315,-.6751;-1.2205,-1.0995,-.4361;.2492,.1303,-1.6868;.8474,-1.9564,-.9793; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.8657910115 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 2.025e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6763,-.2271,.6074;-.5177,1.7156,1.4146;-1.3462,1.3056,1.7492;-2.6503,.1243,1.968;-2.5095,-.4089,1.1772;-.7709,2.2095,.6018;-2.4961,-.4719,2.7036;.6859,-.2571,.6181;.2214,.6378,.9902;-1.1038,2.6541,-1.0593;-.5384,3.339,-1.4207;-.8513,1.842,-1.5167;3.29,-.5362,.2153;3.4671,-.0912,-.618;3.2016,-1.4658,-.0198;.1168,-.8315,-.6751;-1.2205,-1.0995,-.4361;.2492,.1303,-1.6868;.8474,-1.9564,-.9793; -705.39826124 560.86579101 -1266.26405225 -2095.93825665 829.67420440 -1406.58406785 701.18580661 2.00600762 40.999981483220 40.999981483220 81.999962966441 -44.216653037647 -3.736314993200 -47.952968030847 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6161 -681.5656 -681.4062 -531.5759 -531.3525 -530.8870 -530.8855 -530.7073 -192.2158 -35.5715 -34.3098 -34.2428 -31.8124 -31.4186 -30.9924 -30.8964 -30.3843 -17.8437 -17.5842 -17.2436 -16.8432 -16.7445 -16.5205 -15.8464 -15.2182 -14.9536 -13.7709 -13.4560 -12.9904 -12.8156 -12.6385 -12.6058 -12.3193 -12.0159 -11.7952 -11.4489 -11.3683 -11.0578 -10.7485 -10.5877 -10.4119 2.5381 2.9072 3.4042 4.8756 5.2552 5.8364 5.9898 6.7999 7.5402 8.3507 8.3985 8.7931 9.7794 10.4112 11.2429 12.9642 14.2300 15.0432 21.0395 22.1811 22.4120 23.3186 23.4828 24.1871 24.4304 25.2537 25.8152 25.8953 26.1653 26.4108 26.9587 27.7174 28.5479 29.4067 29.8631 29.9750 30.2876 30.5407 31.0204 31.0716 31.7473 31.9887 32.7241 33.2004 33.7812 33.9263 34.2815 34.3963 34.6254 35.4730 35.5847 35.9236 36.6720 37.0627 37.5076 37.8463 39.5638 40.3708 40.9119 41.6385 45.1365 45.8505 45.9772 46.8536 47.1885 47.4153 47.5198 47.6837 47.7776 47.8086 47.9983 48.0569 48.3717 48.8085 48.9226 49.0268 49.1816 49.5693 49.6085 51.5470 52.1254 52.6950 53.2957 53.5276 55.4994 56.5883 59.3565 63.9195 65.0545 65.6321 67.1042 67.2004 68.7263 69.5686 70.2994 71.9184 72.5325 72.8222 73.8151 74.3358 79.5159 82.1617 88.6231 88.8760 89.4853 270.3154 687.3132 688.4244 689.8767 694.2806 698.0712 890.5300 891.6806 899.7716 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500996 -0.898121 0.466045 -0.833198 0.453681 0.465197 0.432297 -0.811864 0.510357 -0.841505 0.429886 0.461217 -0.812204 0.444182 0.453010 0.731595 -0.380768 -0.400047 -0.370756 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4990 8.8981 0.5340 8.8332 0.5463 0.5348 0.5677 8.8119 0.4896 8.8415 0.5701 0.5388 8.8122 0.5558 0.5470 4.2684 9.3808 9.4000 9.3708 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5010 -0.8981 0.4660 -0.8332 0.4537 0.4652 0.4323 -0.8119 0.5104 -0.8415 0.4299 0.4612 -0.8122 0.4442 0.4530 0.7316 -0.3808 -0.4000 -0.3708 0.7674 1.6859 0.8054 1.7034 0.7956 0.8078 0.7939 1.8186 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6197 1.0309 1.0108 1.0379 0.7674 1.6859 0.8054 1.7034 0.7956 0.8078 0.7939 1.8186 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6197 1.0309 1.0108 1.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6093 0.1544 0.6641 0.6589 0.2966 0.1414 0.7442 0.7949 0.1476 0.4523 0.7010 0.7968 0.7241 0.7835 0.7682 0.9444 0.9058 0.9889 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006786534 -705.338799433092 0.28920 0.76661 1.05581 9.59968 -9.04850 0.55118 7.85155 -7.65917 0.19239 1.20646 3.06657 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6763,-.2271,.6074;-.5177,1.7158,1.4146;-1.3463,1.3057,1.749;-2.6501,.1242,1.9684;-2.5098,-.4085,1.1772;-.7708,2.2098,.6018;-2.4951,-.4725,2.7035;.6859,-.2569,.618;.2214,.6378,.9903;-1.104,2.6539,-1.0592;-.5393,3.3392,-1.421;-.8516,1.8421,-1.5169;3.29,-.5368,.2158;3.4676,-.0916,-.6173;3.2014,-1.4662,-.0197;.1168,-.8313,-.6753;-1.2205,-1.0992,-.4364;.2493,.1305,-1.687;.8474,-1.9563,-.9794; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.8616807485 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 2.025e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6763,-.2271,.6074;-.5177,1.7158,1.4146;-1.3463,1.3057,1.749;-2.6501,.1242,1.9684;-2.5098,-.4085,1.1772;-.7708,2.2098,.6018;-2.4951,-.4725,2.7035;.6859,-.2569,.618;.2214,.6378,.9903;-1.104,2.6539,-1.0592;-.5393,3.3392,-1.421;-.8516,1.8421,-1.5169;3.29,-.5368,.2158;3.4676,-.0916,-.6173;3.2014,-1.4662,-.0197;.1168,-.8313,-.6753;-1.2205,-1.0992,-.4364;.2493,.1305,-1.687;.8474,-1.9563,-.9794; -705.39823481 560.86168075 -1266.25991556 -2095.93033351 829.67041796 -1406.58385350 701.18561869 2.00600785 40.999981469813 40.999981469813 81.999962939625 -44.216708379424 -3.736315877884 -47.953024257308 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6153 -681.5627 -681.4084 -531.5723 -531.3514 -530.8894 -530.8831 -530.7057 -192.2159 -35.5712 -34.3091 -34.2430 -31.8115 -31.4177 -30.9925 -30.8966 -30.3838 -17.8431 -17.5840 -17.2426 -16.8436 -16.7441 -16.5203 -15.8462 -15.2179 -14.9536 -13.7704 -13.4551 -12.9896 -12.8153 -12.6382 -12.6063 -12.3189 -12.0154 -11.7951 -11.4481 -11.3680 -11.0569 -10.7483 -10.5879 -10.4113 2.5387 2.9074 3.4044 4.8765 5.2556 5.8360 5.9896 6.8001 7.5403 8.3508 8.3980 8.7934 9.7796 10.4111 11.2429 12.9642 14.2300 15.0433 21.0396 22.1815 22.4126 23.3195 23.4827 24.1875 24.4303 25.2547 25.8152 25.8950 26.1660 26.4112 26.9584 27.7182 28.5483 29.4072 29.8632 29.9752 30.2871 30.5411 31.0206 31.0714 31.7475 31.9890 32.7247 33.2001 33.7808 33.9263 34.2815 34.3971 34.6252 35.4727 35.5845 35.9242 36.6724 37.0633 37.5077 37.8467 39.5633 40.3710 40.9111 41.6398 45.1371 45.8509 45.9780 46.8545 47.1886 47.4165 47.5198 47.6834 47.7780 47.8090 47.9987 48.0569 48.3715 48.8084 48.9228 49.0263 49.1817 49.5697 49.6077 51.5465 52.1258 52.6959 53.2959 53.5274 55.4988 56.5882 59.3566 63.9207 65.0539 65.6309 67.1044 67.1992 68.7262 69.5688 70.3001 71.9201 72.5327 72.8212 73.8149 74.3378 79.5176 82.1616 88.6228 88.8759 89.4850 270.3151 687.3146 688.4256 689.8752 694.2804 698.0716 890.5309 891.6801 899.7716 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500995 -0.898120 0.466052 -0.833185 0.453665 0.465191 0.432303 -0.811875 0.510360 -0.841515 0.429891 0.461232 -0.812189 0.444163 0.453006 0.731607 -0.380769 -0.400043 -0.370771 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4990 8.8981 0.5339 8.8332 0.5463 0.5348 0.5677 8.8119 0.4896 8.8415 0.5701 0.5388 8.8122 0.5558 0.5470 4.2684 9.3808 9.4000 9.3708 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5010 -0.8981 0.4661 -0.8332 0.4537 0.4652 0.4323 -0.8119 0.5104 -0.8415 0.4299 0.4612 -0.8122 0.4442 0.4530 0.7316 -0.3808 -0.4000 -0.3708 0.7674 1.6859 0.8054 1.7034 0.7956 0.8078 0.7939 1.8185 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6197 1.0309 1.0108 1.0379 0.7674 1.6859 0.8054 1.7034 0.7956 0.8078 0.7939 1.8185 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6197 1.0309 1.0108 1.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6093 0.1544 0.6641 0.6589 0.2966 0.1414 0.7443 0.7949 0.1477 0.4523 0.7010 0.7968 0.7241 0.7836 0.7682 0.9444 0.9059 0.9889 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006786364 -705.338777321427 0.28894 0.76669 1.05563 9.59866 -9.04679 0.55188 7.85223 -7.66096 0.19126 1.20644 3.06653 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6762,-.227,.6074;-.5177,1.7162,1.4144;-1.3456,1.3055,1.7499;-2.6497,.1238,1.9686;-2.5089,-.4085,1.1772;-.772,2.2097,.6017;-2.4941,-.4729,2.7035;.6858,-.2564,.6175;.2216,.6387,.9893;-1.1048,2.654,-1.0595;-.5404,3.3395,-1.4212;-.8518,1.8422,-1.517;3.29,-.5377,.2166;3.4691,-.0927,-.6163;3.2003,-1.467,-.019;.1167,-.8309,-.6756;-1.2205,-1.0988,-.4368;.2493,.1307,-1.6875;.8473,-1.956,-.9796; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.8569318603 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 2.024e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6762,-.227,.6074;-.5177,1.7162,1.4144;-1.3456,1.3055,1.7499;-2.6497,.1238,1.9686;-2.5089,-.4085,1.1772;-.772,2.2097,.6017;-2.4941,-.4729,2.7035;.6858,-.2564,.6175;.2216,.6387,.9893;-1.1048,2.654,-1.0595;-.5404,3.3395,-1.4212;-.8518,1.8422,-1.517;3.29,-.5377,.2166;3.4691,-.0927,-.6163;3.2003,-1.467,-.019;.1167,-.8309,-.6756;-1.2205,-1.0988,-.4368;.2493,.1307,-1.6875;.8473,-1.956,-.9796; -705.39824738 560.85693186 -1266.25517924 -2095.91974933 829.66457008 -1406.58393194 701.18568455 2.00600777 40.999981755666 40.999981755666 81.999963511332 -44.216679093368 -3.736313595683 -47.952992689051 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6161 -681.5663 -681.4075 -531.5743 -531.3529 -530.8870 -530.8839 -530.7078 -192.2168 -35.5721 -34.3105 -34.2432 -31.8125 -31.4187 -30.9924 -30.8962 -30.3849 -17.8448 -17.5849 -17.2430 -16.8437 -16.7440 -16.5208 -15.8469 -15.2187 -14.9543 -13.7705 -13.4557 -12.9902 -12.8158 -12.6389 -12.6064 -12.3196 -12.0166 -11.7960 -11.4489 -11.3686 -11.0576 -10.7487 -10.5877 -10.4124 2.5385 2.9071 3.4045 4.8764 5.2553 5.8360 5.9898 6.7988 7.5403 8.3504 8.3967 8.7919 9.7793 10.4113 11.2424 12.9634 14.2300 15.0428 21.0381 22.1816 22.4129 23.3188 23.4835 24.1853 24.4310 25.2543 25.8149 25.8958 26.1660 26.4108 26.9588 27.7185 28.5460 29.4060 29.8631 29.9734 30.2861 30.5391 31.0208 31.0719 31.7469 31.9894 32.7233 33.1987 33.7807 33.9256 34.2815 34.3961 34.6253 35.4726 35.5836 35.9240 36.6708 37.0622 37.5070 37.8467 39.5681 40.3709 40.9113 41.6367 45.1366 45.8502 45.9760 46.8543 47.1885 47.4164 47.5197 47.6836 47.7776 47.8076 47.9986 48.0575 48.3715 48.8079 48.9218 49.0266 49.1817 49.5696 49.6095 51.5470 52.1252 52.6951 53.2944 53.5265 55.4972 56.5867 59.3561 63.9198 65.0548 65.6327 67.1028 67.1980 68.7252 69.5680 70.2969 71.9204 72.5338 72.8224 73.8151 74.3332 79.5142 82.1606 88.6234 88.8749 89.4844 270.3140 687.3143 688.4258 689.8767 694.2787 698.0711 890.5292 891.6796 899.7708 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501001 -0.898099 0.466020 -0.833186 0.453659 0.465216 0.432291 -0.811884 0.510358 -0.841521 0.429889 0.461230 -0.812211 0.444162 0.453009 0.731628 -0.380769 -0.400021 -0.370772 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4990 8.8981 0.5340 8.8332 0.5463 0.5348 0.5677 8.8119 0.4896 8.8415 0.5701 0.5388 8.8122 0.5558 0.5470 4.2684 9.3808 9.4000 9.3708 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5010 -0.8981 0.4660 -0.8332 0.4537 0.4652 0.4323 -0.8119 0.5104 -0.8415 0.4299 0.4612 -0.8122 0.4442 0.4530 0.7316 -0.3808 -0.4000 -0.3708 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8185 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6197 1.0309 1.0108 1.0379 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8185 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6197 1.0309 1.0108 1.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6093 0.1544 0.6641 0.6589 0.2966 0.1414 0.7443 0.7949 0.1476 0.4523 0.7010 0.7968 0.7241 0.7836 0.7682 0.9444 0.9059 0.9889 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006786386 -705.338785941535 0.28983 0.76700 1.05683 9.59547 -9.04426 0.55121 7.85549 -7.66341 0.19208 1.20732 3.06876 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6762,-.2269,.6073;-.5177,1.7162,1.4145;-1.3461,1.3059,1.7492;-2.6492,.1237,1.9688;-2.509,-.4087,1.1773;-.7712,2.21,.6018;-2.4938,-.4731,2.7036;.6858,-.2563,.6174;.2215,.6387,.9893;-1.105,2.654,-1.0593;-.5408,3.3395,-1.4214;-.8525,1.8422,-1.5171;3.2901,-.538,.217;3.4691,-.0931,-.616;3.2004,-1.4674,-.0185;.1168,-.8307,-.6758;-1.2204,-1.0989,-.4369;.249,.1311,-1.6875;.8475,-1.9556,-.9801; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.8583553519 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 2.025e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6762,-.2269,.6073;-.5177,1.7162,1.4145;-1.3461,1.3059,1.7492;-2.6492,.1237,1.9688;-2.509,-.4087,1.1773;-.7712,2.21,.6018;-2.4938,-.4731,2.7036;.6858,-.2563,.6174;.2215,.6387,.9893;-1.105,2.654,-1.0593;-.5408,3.3395,-1.4214;-.8525,1.8422,-1.5171;3.2901,-.538,.217;3.4691,-.0931,-.616;3.2004,-1.4674,-.0185;.1168,-.8307,-.6758;-1.2204,-1.0989,-.4369;.249,.1311,-1.6875;.8475,-1.9556,-.9801; -705.39824341 560.85835535 -1266.25659876 -2095.92369507 829.66709631 -1406.58388136 701.18563796 2.00600783 40.999981776343 40.999981776343 81.999963552685 -44.216690305962 -3.736316017105 -47.953006323067 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6159 -681.5628 -681.4086 -531.5727 -531.3515 -530.8890 -530.8835 -530.7061 -192.2160 -35.5715 -34.3093 -34.2433 -31.8115 -31.4177 -30.9922 -30.8961 -30.3839 -17.8437 -17.5841 -17.2423 -16.8435 -16.7437 -16.5202 -15.8463 -15.2181 -14.9538 -13.7701 -13.4551 -12.9897 -12.8152 -12.6384 -12.6064 -12.3188 -12.0156 -11.7954 -11.4482 -11.3681 -11.0569 -10.7485 -10.5877 -10.4114 2.5388 2.9075 3.4046 4.8765 5.2557 5.8363 5.9900 6.7998 7.5405 8.3507 8.3969 8.7931 9.7797 10.4120 11.2428 12.9641 14.2302 15.0433 21.0389 22.1818 22.4130 23.3197 23.4832 24.1868 24.4304 25.2548 25.8153 25.8950 26.1658 26.4106 26.9585 27.7189 28.5475 29.4063 29.8636 29.9746 30.2858 30.5405 31.0201 31.0715 31.7476 31.9899 32.7243 33.1992 33.7812 33.9258 34.2816 34.3970 34.6259 35.4729 35.5836 35.9255 36.6719 37.0636 37.5076 37.8467 39.5666 40.3712 40.9114 41.6372 45.1375 45.8510 45.9766 46.8547 47.1892 47.4170 47.5200 47.6837 47.7780 47.8088 47.9992 48.0576 48.3718 48.8090 48.9221 49.0267 49.1828 49.5704 49.6079 51.5459 52.1257 52.6960 53.2953 53.5275 55.4959 56.5865 59.3569 63.9196 65.0540 65.6313 67.1033 67.1983 68.7267 69.5693 70.2994 71.9202 72.5324 72.8214 73.8163 74.3357 79.5158 82.1613 88.6232 88.8758 89.4847 270.3146 687.3148 688.4256 689.8750 694.2792 698.0727 890.5302 891.6798 899.7712 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500993 -0.898093 0.466042 -0.833187 0.453666 0.465196 0.432297 -0.811881 0.510359 -0.841535 0.429898 0.461231 -0.812199 0.444155 0.453004 0.731627 -0.380766 -0.400014 -0.370793 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4990 8.8981 0.5340 8.8332 0.5463 0.5348 0.5677 8.8119 0.4896 8.8415 0.5701 0.5388 8.8122 0.5558 0.5470 4.2684 9.3808 9.4000 9.3708 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5010 -0.8981 0.4660 -0.8332 0.4537 0.4652 0.4323 -0.8119 0.5104 -0.8415 0.4299 0.4612 -0.8122 0.4442 0.4530 0.7316 -0.3808 -0.4000 -0.3708 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8185 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6197 1.0309 1.0108 1.0379 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8185 0.7559 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6197 1.0309 1.0108 1.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6093 0.1544 0.6641 0.6590 0.2966 0.1414 0.7443 0.7949 0.1476 0.4522 0.7010 0.7968 0.7241 0.7836 0.7682 0.9444 0.9059 0.9888 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006786288 -705.338781331884 0.28933 0.76675 1.05608 9.59409 -9.04280 0.55128 7.85616 -7.66480 0.19136 1.20658 3.06688 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6762,-.2269,.6073;-.5177,1.7165,1.4141;-1.346,1.3062,1.7491;-2.6485,.1233,1.9692;-2.5085,-.4088,1.1775;-.7714,2.2102,.6014;-2.4923,-.4736,2.7038;.6858,-.256,.6171;.2215,.6388,.9896;-1.106,2.654,-1.0596;-.5421,3.3398,-1.4216;-.853,1.8424,-1.5174;3.29,-.5392,.218;3.47,-.094,-.6146;3.2,-1.4684,-.018;.1168,-.8302,-.6762;-1.2204,-1.0984,-.4374;.249,.1318,-1.6878;.8475,-1.955,-.9806; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.8553461976 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 2.025e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6762,-.2269,.6073;-.5177,1.7165,1.4141;-1.346,1.3062,1.7491;-2.6485,.1233,1.9692;-2.5085,-.4088,1.1775;-.7714,2.2102,.6014;-2.4923,-.4736,2.7038;.6858,-.256,.6171;.2215,.6388,.9896;-1.106,2.654,-1.0596;-.5421,3.3398,-1.4216;-.853,1.8424,-1.5174;3.29,-.5392,.218;3.47,-.094,-.6146;3.2,-1.4684,-.018;.1168,-.8302,-.6762;-1.2204,-1.0984,-.4374;.249,.1318,-1.6878;.8475,-1.955,-.9806; -705.39824392 560.85534620 -1266.25359012 -2095.91807426 829.66448414 -1406.58378734 701.18554342 2.00600797 40.999981653347 40.999981653347 81.999963306694 -44.216673393684 -3.736314968607 -47.952988362292 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6153 -681.5649 -681.4070 -531.5736 -531.3519 -530.8865 -530.8835 -530.7073 -192.2157 -35.5713 -34.3095 -34.2427 -31.8115 -31.4179 -30.9917 -30.8955 -30.3843 -17.8441 -17.5844 -17.2425 -16.8429 -16.7436 -16.5204 -15.8461 -15.2180 -14.9536 -13.7701 -13.4551 -12.9894 -12.8150 -12.6383 -12.6057 -12.3189 -12.0160 -11.7953 -11.4481 -11.3678 -11.0571 -10.7482 -10.5872 -10.4116 2.5389 2.9074 3.4047 4.8766 5.2559 5.8357 5.9906 6.7994 7.5406 8.3506 8.3963 8.7926 9.7804 10.4109 11.2432 12.9642 14.2306 15.0435 21.0373 22.1817 22.4125 23.3195 23.4836 24.1874 24.4308 25.2541 25.8156 25.8955 26.1656 26.4099 26.9586 27.7192 28.5472 29.4068 29.8642 29.9748 30.2850 30.5397 31.0208 31.0713 31.7475 31.9903 32.7247 33.1985 33.7804 33.9258 34.2812 34.3976 34.6262 35.4730 35.5839 35.9252 36.6717 37.0640 37.5081 37.8471 39.5642 40.3717 40.9117 41.6403 45.1382 45.8512 45.9780 46.8543 47.1880 47.4178 47.5204 47.6838 47.7783 47.8087 47.9988 48.0575 48.3720 48.8084 48.9220 49.0260 49.1828 49.5700 49.6083 51.5454 52.1261 52.6961 53.2946 53.5276 55.4952 56.5858 59.3569 63.9185 65.0531 65.6333 67.1032 67.1958 68.7260 69.5693 70.2984 71.9196 72.5316 72.8231 73.8164 74.3360 79.5166 82.1607 88.6237 88.8761 89.4844 270.3150 687.3148 688.4251 689.8765 694.2781 698.0702 890.5298 891.6797 899.7704 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501000 -0.898098 0.466052 -0.833195 0.453662 0.465193 0.432301 -0.811914 0.510365 -0.841524 0.429882 0.461239 -0.812206 0.444144 0.453014 0.731662 -0.380785 -0.399990 -0.370804 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4990 8.8981 0.5339 8.8332 0.5463 0.5348 0.5677 8.8119 0.4896 8.8415 0.5701 0.5388 8.8122 0.5559 0.5470 4.2683 9.3808 9.4000 9.3708 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5010 -0.8981 0.4661 -0.8332 0.4537 0.4652 0.4323 -0.8119 0.5104 -0.8415 0.4299 0.4612 -0.8122 0.4441 0.4530 0.7317 -0.3808 -0.4000 -0.3708 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8185 0.7558 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6196 1.0308 1.0109 1.0378 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8185 0.7558 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6196 1.0308 1.0109 1.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6093 0.1545 0.6641 0.6589 0.2966 0.1414 0.7443 0.7949 0.1477 0.4522 0.7010 0.7968 0.7240 0.7836 0.7681 0.9444 0.9059 0.9888 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006786191 -705.338782408475 0.28984 0.76714 1.05698 9.59005 -9.03900 0.55105 7.85984 -7.66775 0.19209 1.20738 3.06892 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6762,-.2269,.6073;-.5177,1.7165,1.4141;-1.346,1.3062,1.7491;-2.6485,.1233,1.9692;-2.5085,-.4088,1.1775;-.7714,2.2102,.6014;-2.4923,-.4736,2.7038;.6858,-.256,.6171;.2215,.6388,.9896;-1.106,2.654,-1.0596;-.5421,3.3398,-1.4216;-.853,1.8424,-1.5174;3.29,-.5392,.218;3.47,-.094,-.6146;3.2,-1.4684,-.018;.1168,-.8302,-.6762;-1.2204,-1.0984,-.4374;.249,.1318,-1.6878;.8475,-1.955,-.9806; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.8553461976 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 2.025e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6762,-.2269,.6073;-.5177,1.7165,1.4141;-1.346,1.3062,1.7491;-2.6485,.1233,1.9692;-2.5085,-.4088,1.1775;-.7714,2.2102,.6014;-2.4923,-.4736,2.7038;.6858,-.256,.6171;.2215,.6388,.9896;-1.106,2.654,-1.0596;-.5421,3.3398,-1.4216;-.853,1.8424,-1.5174;3.29,-.5392,.218;3.47,-.094,-.6146;3.2,-1.4684,-.018;.1168,-.8302,-.6762;-1.2204,-1.0984,-.4374;.249,.1318,-1.6878;.8475,-1.955,-.9806; -705.39824281 560.85534620 -1266.25358901 -2095.91802216 829.66443315 -1406.58372936 701.18548654 2.00600805 40.999981657742 40.999981657742 81.999963315484 -44.216672800191 -3.736314595689 -47.952987395879 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6156 -681.5632 -681.4083 -531.5733 -531.3515 -530.8885 -530.8836 -530.7064 -192.2162 -35.5714 -34.3092 -34.2432 -31.8115 -31.4178 -30.9920 -30.8959 -30.3841 -17.8440 -17.5844 -17.2425 -16.8432 -16.7436 -16.5203 -15.8463 -15.2181 -14.9537 -13.7701 -13.4551 -12.9894 -12.8151 -12.6383 -12.6062 -12.3189 -12.0158 -11.7954 -11.4481 -11.3679 -11.0570 -10.7484 -10.5876 -10.4115 2.5388 2.9074 3.4047 4.8765 5.2558 5.8358 5.9904 6.7994 7.5404 8.3505 8.3962 8.7927 9.7804 10.4109 11.2430 12.9640 14.2303 15.0433 21.0373 22.1818 22.4125 23.3196 23.4834 24.1874 24.4308 25.2542 25.8154 25.8952 26.1656 26.4099 26.9584 27.7192 28.5472 29.4067 29.8642 29.9747 30.2849 30.5397 31.0204 31.0711 31.7474 31.9902 32.7246 33.1983 33.7804 33.9257 34.2812 34.3974 34.6263 35.4730 35.5838 35.9252 36.6716 37.0639 37.5079 37.8469 39.5643 40.3716 40.9117 41.6403 45.1381 45.8511 45.9779 46.8543 47.1880 47.4177 47.5203 47.6835 47.7783 47.8087 47.9988 48.0574 48.3719 48.8084 48.9218 49.0259 49.1828 49.5701 49.6079 51.5454 52.1260 52.6962 53.2947 53.5274 55.4950 56.5857 59.3567 63.9185 65.0532 65.6327 67.1030 67.1956 68.7259 69.5692 70.2984 71.9195 72.5317 72.8226 73.8164 74.3361 79.5167 82.1606 88.6234 88.8760 89.4842 270.3145 687.3148 688.4250 689.8755 694.2784 698.0708 890.5300 891.6795 899.7705 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500999 -0.898095 0.466058 -0.833202 0.453665 0.465185 0.432298 -0.811918 0.510367 -0.841531 0.429887 0.461245 -0.812203 0.444142 0.453013 0.731660 -0.380776 -0.399984 -0.370811 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4990 8.8981 0.5339 8.8332 0.5463 0.5348 0.5677 8.8119 0.4896 8.8415 0.5701 0.5388 8.8122 0.5559 0.5470 4.2683 9.3808 9.4000 9.3708 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5010 -0.8981 0.4661 -0.8332 0.4537 0.4652 0.4323 -0.8119 0.5104 -0.8415 0.4299 0.4612 -0.8122 0.4441 0.4530 0.7317 -0.3808 -0.4000 -0.3708 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8185 0.7558 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6196 1.0308 1.0109 1.0378 0.7674 1.6859 0.8054 1.7034 0.7957 0.8078 0.7939 1.8185 0.7558 1.6955 0.7963 0.7929 1.7423 0.7841 0.7830 3.6196 1.0308 1.0109 1.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6093 0.1545 0.6641 0.6589 0.2966 0.1414 0.7443 0.7949 0.1477 0.4522 0.7010 0.7968 0.7240 0.7836 0.7681 0.9444 0.9059 0.9888 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006786191 -705.338781298085 0.28984 0.76711 1.05696 9.59005 -9.03898 0.55107 7.85984 -7.66780 0.19204 1.20736 3.06886